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u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/76492397/O_H_Bond_Dissociation_Energies">O - H Bond Dissociation Energies</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">High-level composite, ab initio and density functional theory (DFT) procedures have been employed to study O–H bond dissociation energies (BDEs), as well as radical stabilization energies (RSEs) in the oxygen-centred radicals that are... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_76492397" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">High-level composite, ab initio and density functional theory (DFT) procedures have been employed to study O–H bond dissociation energies (BDEs), as well as radical stabilization energies (RSEs) in the oxygen-centred radicals that are formed in the dissociation of the O–H bonds. Benchmark values are provided by Wn results up to W3.2 and W4.x. We are able to recommend revised BDE values for FO–H (415.6 ± 3 kJ mol–1), MeC(O)O–H (459.8 ± 6 kJ mol–1) and CF3CH2O–H (461.9 ± 6 kJ mol–1) on the basis of high-level calculations. We find that Gn-type procedures are generally reliable and cost-effective, and that some contemporary functionals and double-hybrid DFT procedures also provide adequate O–H BDEs/RSEs. We note that the variations in the O–H BDEs are associated with variations in the stabilities of not only the radicals but also the closed-shell precursor molecules. Most substituents destabilize both species, with σ-electron-withdrawing groups having larger destabilizing effects, whil...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/76492397" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="4d6e71c42ded945441bbea970e18df19" rel="nofollow" data-download="{"attachment_id":84184655,"asset_id":76492397,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/84184655/download_file?st=MTczMjczMjEwNSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="184339275" href="https://nagasaki-u.academia.edu/BunChan">Bun Chan</a><script data-card-contents-for-user="184339275" type="text/json">{"id":184339275,"first_name":"Bun","last_name":"Chan","domain_name":"nagasaki-u","page_name":"BunChan","display_name":"Bun Chan","profile_url":"https://nagasaki-u.academia.edu/BunChan?f_ri=528","photo":"https://0.academia-photos.com/184339275/66896180/55255210/s65_bun.chan.jpeg"}</script></span></span></li><li class="js-paper-rank-work_76492397 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="76492397"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 76492397, container: ".js-paper-rank-work_76492397", }); 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Benchmark values are provided by Wn results up to W3.2 and W4.x. We are able to recommend revised BDE values for FO–H (415.6 ± 3 kJ mol–1), MeC(O)O–H (459.8 ± 6 kJ mol–1) and CF3CH2O–H (461.9 ± 6 kJ mol–1) on the basis of high-level calculations. We find that Gn-type procedures are generally reliable and cost-effective, and that some contemporary functionals and double-hybrid DFT procedures also provide adequate O–H BDEs/RSEs. We note that the variations in the O–H BDEs are associated with variations in the stabilities of not only the radicals but also the closed-shell precursor molecules. Most substituents destabilize both species, with σ-electron-withdrawing groups having larger destabilizing effects, whil...","downloadable_attachments":[{"id":84184655,"asset_id":76492397,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":184339275,"first_name":"Bun","last_name":"Chan","domain_name":"nagasaki-u","page_name":"BunChan","display_name":"Bun Chan","profile_url":"https://nagasaki-u.academia.edu/BunChan?f_ri=528","photo":"https://0.academia-photos.com/184339275/66896180/55255210/s65_bun.chan.jpeg"}],"research_interests":[{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry?f_ri=528","nofollow":false},{"id":524,"name":"Analytical Chemistry","url":"https://www.academia.edu/Documents/in/Analytical_Chemistry?f_ri=528","nofollow":false},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":530,"name":"Inorganic Chemistry","url":"https://www.academia.edu/Documents/in/Inorganic_Chemistry?f_ri=528","nofollow":false},{"id":1177,"name":"Crystallography","url":"https://www.academia.edu/Documents/in/Crystallography?f_ri=528"},{"id":3408,"name":"Green Chemistry","url":"https://www.academia.edu/Documents/in/Green_Chemistry?f_ri=528"},{"id":4331,"name":"Biosensors","url":"https://www.academia.edu/Documents/in/Biosensors?f_ri=528"},{"id":4748,"name":"Electrochemistry","url":"https://www.academia.edu/Documents/in/Electrochemistry?f_ri=528"},{"id":4749,"name":"Catalysis","url":"https://www.academia.edu/Documents/in/Catalysis?f_ri=528"},{"id":18520,"name":"Biological Chemistry","url":"https://www.academia.edu/Documents/in/Biological_Chemistry?f_ri=528"},{"id":35607,"name":"Biocatalysis","url":"https://www.academia.edu/Documents/in/Biocatalysis?f_ri=528"},{"id":40644,"name":"Ab initio calculations","url":"https://www.academia.edu/Documents/in/Ab_initio_calculations?f_ri=528"},{"id":84578,"name":"Educational","url":"https://www.academia.edu/Documents/in/Educational?f_ri=528"},{"id":93627,"name":"Density Functional Theory","url":"https://www.academia.edu/Documents/in/Density_Functional_Theory?f_ri=528"},{"id":100696,"name":"Combinatorial Chemistry","url":"https://www.academia.edu/Documents/in/Combinatorial_Chemistry?f_ri=528"},{"id":135186,"name":"Colloids","url":"https://www.academia.edu/Documents/in/Colloids?f_ri=528"},{"id":260118,"name":"CHEMICAL SCIENCES","url":"https://www.academia.edu/Documents/in/CHEMICAL_SCIENCES?f_ri=528"},{"id":391265,"name":"Crystal Structures","url":"https://www.academia.edu/Documents/in/Crystal_Structures?f_ri=528"},{"id":627110,"name":"BioSensors","url":"https://www.academia.edu/Documents/in/BioSensors-1?f_ri=528"},{"id":1199463,"name":"Combinatorial","url":"https://www.academia.edu/Documents/in/Combinatorial?f_ri=528"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_75967195" data-work_id="75967195" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/75967195/Computer_Based_Approaches_for_Determining_the_Pharmacological_Profile_of_5_3_Nitro_Arylidene_Thiazolidine_2_4_Dione">Computer-Based Approaches for Determining the Pharmacological Profile of 5-(3-Nitro-Arylidene)-Thiazolidine-2,4-Dione</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The development of novel and safe compounds is a challenging task in the drug discovery trajectory. Accordingly, the individuation of promising core molecules with biological activities could pave the way to develop effective drugs to... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_75967195" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The development of novel and safe compounds is a challenging task in the drug discovery trajectory. Accordingly, the individuation of promising core molecules with biological activities could pave the way to develop effective drugs to treat a given disease. The use of a computational approach can reduce the time for identifying promising core molecules characterizing their potential pharmacological profile and providing hints for the synthesis of novel derivatives with increased predicted pharmacological activity. Following this strategy, starting from a core molecule thiazolidine-2,4-dione, the derivative of 5-(3-nitro-arylidene)-thiazolidine-2,4-dione was synthesized to investigate the biological and pharmacological potential. An extensive computational investigation was performed employing ab initio calculations by using Density Functional Theory (DFT), and subsequent in silico studies were accomplished by molecular docking calculation. The structures 5-(3-nitro-arylidene)-thiazo...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/75967195" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="81b9b9bc98f1b812162b7ecfb88f4920" rel="nofollow" data-download="{"attachment_id":83654793,"asset_id":75967195,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/83654793/download_file?st=MTczMjczMjEwNSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="49344069" href="https://independent.academia.edu/TanzilShaifullahmansur">Shaifullah mansur Tanzil</a><script data-card-contents-for-user="49344069" type="text/json">{"id":49344069,"first_name":"Shaifullah mansur","last_name":"Tanzil","domain_name":"independent","page_name":"TanzilShaifullahmansur","display_name":"Shaifullah mansur Tanzil","profile_url":"https://independent.academia.edu/TanzilShaifullahmansur?f_ri=528","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_75967195 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="75967195"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 75967195, container: ".js-paper-rank-work_75967195", }); });</script></li><li class="js-percentile-work_75967195 InlineList-item InlineList-item--bordered hidden u-tcGrayDark"><span class="percentile-widget hidden"><span class="u-mr2x percentile-widget" style="display: none">•</span><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 75967195; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-percentile-work_75967195"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></li><li class="js-view-count-work_75967195 InlineList-item InlineList-item--bordered hidden"><div><span><span class="js-view-count view-count u-mr2x" data-work-id="75967195"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 75967195; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=75967195]").text(description); $(".js-view-count-work_75967195").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_75967195").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="75967195"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i></div><span class="InlineList-item-text u-textTruncate u-pl6x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a><script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (false) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=75967195]'), work: {"id":75967195,"title":"Computer-Based Approaches for Determining the Pharmacological Profile of 5-(3-Nitro-Arylidene)-Thiazolidine-2,4-Dione","created_at":"2022-04-09T23:59:27.864-07:00","url":"https://www.academia.edu/75967195/Computer_Based_Approaches_for_Determining_the_Pharmacological_Profile_of_5_3_Nitro_Arylidene_Thiazolidine_2_4_Dione?f_ri=528","dom_id":"work_75967195","summary":"The development of novel and safe compounds is a challenging task in the drug discovery trajectory. Accordingly, the individuation of promising core molecules with biological activities could pave the way to develop effective drugs to treat a given disease. The use of a computational approach can reduce the time for identifying promising core molecules characterizing their potential pharmacological profile and providing hints for the synthesis of novel derivatives with increased predicted pharmacological activity. Following this strategy, starting from a core molecule thiazolidine-2,4-dione, the derivative of 5-(3-nitro-arylidene)-thiazolidine-2,4-dione was synthesized to investigate the biological and pharmacological potential. An extensive computational investigation was performed employing ab initio calculations by using Density Functional Theory (DFT), and subsequent in silico studies were accomplished by molecular docking calculation. The structures 5-(3-nitro-arylidene)-thiazo...","downloadable_attachments":[{"id":83654793,"asset_id":75967195,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":49344069,"first_name":"Shaifullah mansur","last_name":"Tanzil","domain_name":"independent","page_name":"TanzilShaifullahmansur","display_name":"Shaifullah mansur Tanzil","profile_url":"https://independent.academia.edu/TanzilShaifullahmansur?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_64853957" data-work_id="64853957" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest 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Wu","profile_url":"https://independent.academia.edu/YinYiWu?f_ri=528","photo":"https://0.academia-photos.com/29251110/36313038/31147947/s65_yin-yi.wu.jpg"}</script></span></span></li><li class="js-paper-rank-work_64853957 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="64853957"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 64853957, container: ".js-paper-rank-work_64853957", }); });</script></li><li class="js-percentile-work_64853957 InlineList-item InlineList-item--bordered hidden u-tcGrayDark"><span class="percentile-widget hidden"><span class="u-mr2x percentile-widget" style="display: none">•</span><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 64853957; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = 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Communications","url":"https://www.academia.edu/Documents/in/Computer_Communications?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_34560739" data-work_id="34560739" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/34560739/Three_dimensional_model_of_severe_acute_respiratory_syndrome_coronavirus_helicase_ATPase_catalytic_domain_and_molecular_design_of_severe_acute_respiratory_syndrome_coronavirus_helicase_inhibitors">Three dimensional model of severe acute respiratory syndrome coronavirus helicase ATPase catalytic domain and molecular design of severe acute respiratory syndrome coronavirus helicase inhibitors</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x 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We focus on a small but diverse dataset consisting of 109 molecular... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_63360209" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular structures spread across ten compound classes. Up until now, candidate molecules for energetic materials have been screened using predictions from expensive quantum simulations and thermochemical codes. We present a comprehensive comparison of machine learning models and several molecular featurization methods - sum over bonds, custom descriptors, Coulomb matrices, Bag of Bonds, and fingerprints. The best featurization was sum over bonds (bond counting), and the best model was kernel ridge regression. Despite having a small data set, we obtain acceptable errors and Pearson correlations for the prediction of detonation pressure, detonation velocity, explosive energy, heat of formation, density, and other properties out of sample. By including another datase...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/63360209" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="8398ebbb168cb6761a7e662de8e26c70" rel="nofollow" data-download="{"attachment_id":75815337,"asset_id":63360209,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/75815337/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="206726786" href="https://independent.academia.edu/ZoisBoukouvalas">Zois Boukouvalas</a><script data-card-contents-for-user="206726786" type="text/json">{"id":206726786,"first_name":"Zois","last_name":"Boukouvalas","domain_name":"independent","page_name":"ZoisBoukouvalas","display_name":"Zois Boukouvalas","profile_url":"https://independent.academia.edu/ZoisBoukouvalas?f_ri=528","photo":"https://gravatar.com/avatar/e576b1b2bb6875fce0b4695f85d669e4?s=65"}</script></span></span></li><li class="js-paper-rank-work_63360209 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="63360209"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 63360209, container: ".js-paper-rank-work_63360209", }); 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We focus on a small but diverse dataset consisting of 109 molecular structures spread across ten compound classes. Up until now, candidate molecules for energetic materials have been screened using predictions from expensive quantum simulations and thermochemical codes. We present a comprehensive comparison of machine learning models and several molecular featurization methods - sum over bonds, custom descriptors, Coulomb matrices, Bag of Bonds, and fingerprints. The best featurization was sum over bonds (bond counting), and the best model was kernel ridge regression. Despite having a small data set, we obtain acceptable errors and Pearson correlations for the prediction of detonation pressure, detonation velocity, explosive energy, heat of formation, density, and other properties out of sample. By including another datase...","downloadable_attachments":[{"id":75815337,"asset_id":63360209,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":206726786,"first_name":"Zois","last_name":"Boukouvalas","domain_name":"independent","page_name":"ZoisBoukouvalas","display_name":"Zois Boukouvalas","profile_url":"https://independent.academia.edu/ZoisBoukouvalas?f_ri=528","photo":"https://gravatar.com/avatar/e576b1b2bb6875fce0b4695f85d669e4?s=65"}],"research_interests":[{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry?f_ri=528","nofollow":false},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":2008,"name":"Machine Learning","url":"https://www.academia.edu/Documents/in/Machine_Learning?f_ri=528","nofollow":false},{"id":620644,"name":"Energetic Materials","url":"https://www.academia.edu/Documents/in/Energetic_Materials?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_50239926" data-work_id="50239926" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/50239926/Thermochemical_Properties_and_Group_Values_for_Nitrogen_Containing_Molecules">Thermochemical Properties and Group Values for Nitrogen-Containing Molecules</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/50239926" data-share-source="work_strip" 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I. The method</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The Weighted Histogram Analysis Method (WHAM), an extension of Ferrenberg and Swendsen's Multiple Histogram Technique, has been applied for the first time on complex biomolecular Hamiltonians. The method is presented here as an extension... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_2771111" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The Weighted Histogram Analysis Method (WHAM), an extension of Ferrenberg and Swendsen's Multiple Histogram Technique, has been applied for the first time on complex biomolecular Hamiltonians. The method is presented here as an extension of the Umbrella Sampling method for free-energy and Potential of Mean Force calculations. This algorithm possesses the following advantages over methods that are currently employed: (1) It provides a built-in estimate of sampling errors thereby yielding objective estimates of the optimal location and length of additional simulations needed to achieve a desired level of precision; (2) it yields the “best” value of free energies by taking into account all the simulations so as to minimize the statistical errors; (3) in addition to optimizing the links between simulations, it also allows multiple overlaps of probability distributions for obtaining better estimates of the free-energy differences. By recasting the Ferrenberg–Swendsen Multiple Histogram equations in a form suitable for molecular mechanics type Hamiltonians, we have demonstrated the feasibility and robustness of this method by applying it to a test problem of the generation of the Potential of Mean Force profile of the pseudorotation phase angle of the sugar ring in deoxyadenosine. © 1992 by John Wiley & Sons, Inc.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/2771111" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="d3b8b5b9369a0102cf1b9bd7c6353228" rel="nofollow" data-download="{"attachment_id":50547776,"asset_id":2771111,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/50547776/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="2268306" href="https://independent.academia.edu/kumarshankar">shankar kumar</a><script data-card-contents-for-user="2268306" type="text/json">{"id":2268306,"first_name":"shankar","last_name":"kumar","domain_name":"independent","page_name":"kumarshankar","display_name":"shankar kumar","profile_url":"https://independent.academia.edu/kumarshankar?f_ri=528","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_2771111 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="2771111"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 2771111, container: ".js-paper-rank-work_2771111", }); 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I. The method","created_at":"2013-03-01T14:01:48.651-08:00","url":"https://www.academia.edu/2771111/THE_weighted_histogram_analysis_method_for_free_energy_calculations_on_biomolecules_I_The_method?f_ri=528","dom_id":"work_2771111","summary":"The Weighted Histogram Analysis Method (WHAM), an extension of Ferrenberg and Swendsen's Multiple Histogram Technique, has been applied for the first time on complex biomolecular Hamiltonians. The method is presented here as an extension of the Umbrella Sampling method for free-energy and Potential of Mean Force calculations. This algorithm possesses the following advantages over methods that are currently employed: (1) It provides a built-in estimate of sampling errors thereby yielding objective estimates of the optimal location and length of additional simulations needed to achieve a desired level of precision; (2) it yields the “best” value of free energies by taking into account all the simulations so as to minimize the statistical errors; (3) in addition to optimizing the links between simulations, it also allows multiple overlaps of probability distributions for obtaining better estimates of the free-energy differences. By recasting the Ferrenberg–Swendsen Multiple Histogram equations in a form suitable for molecular mechanics type Hamiltonians, we have demonstrated the feasibility and robustness of this method by applying it to a test problem of the generation of the Potential of Mean Force profile of the pseudorotation phase angle of the sugar ring in deoxyadenosine. © 1992 by John Wiley \u0026 Sons, Inc.","downloadable_attachments":[{"id":50547776,"asset_id":2771111,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":2268306,"first_name":"shankar","last_name":"kumar","domain_name":"independent","page_name":"kumarshankar","display_name":"shankar kumar","profile_url":"https://independent.academia.edu/kumarshankar?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL 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calculations","url":"https://www.academia.edu/Documents/in/Ab_initio_calculations?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="219635" href="https://www.academia.edu/Documents/in/Electronic_Structure">Electronic Structure</a>, <script data-card-contents-for-ri="219635" type="text/json">{"id":219635,"name":"Electronic Structure","url":"https://www.academia.edu/Documents/in/Electronic_Structure?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="645605" href="https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY">THEORETICAL AND COMPUTATIONAL CHEMISTRY</a><script data-card-contents-for-ri="645605" type="text/json">{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=13664314]'), work: {"id":13664314,"title":"Diradicals and Diradicaloids in Natural Orbital Functional Theory","created_at":"2015-07-05T13:15:55.629-07:00","url":"https://www.academia.edu/13664314/Diradicals_and_Diradicaloids_in_Natural_Orbital_Functional_Theory?f_ri=528","dom_id":"work_13664314","summary":null,"downloadable_attachments":[{"id":45086724,"asset_id":13664314,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":32878637,"first_name":"Xabier","last_name":"Lopez","domain_name":"ehu","page_name":"XabierLopez","display_name":"Xabier Lopez","profile_url":"https://ehu.academia.edu/XabierLopez?f_ri=528","photo":"/images/s65_no_pic.png"},{"id":32814520,"first_name":"Jon","last_name":"Matxain","domain_name":"independent","page_name":"JonMatxain","display_name":"Jon Matxain","profile_url":"https://independent.academia.edu/JonMatxain?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":40644,"name":"Ab initio calculations","url":"https://www.academia.edu/Documents/in/Ab_initio_calculations?f_ri=528","nofollow":false},{"id":219635,"name":"Electronic Structure","url":"https://www.academia.edu/Documents/in/Electronic_Structure?f_ri=528","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528","nofollow":false},{"id":1011284,"name":"Radicals","url":"https://www.academia.edu/Documents/in/Radicals?f_ri=528"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_22799960" data-work_id="22799960" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/22799960/Significance_of_Z_value_statistics_of_Smith_Waterman_scores_for_protein_alignments">Significance of Z-value statistics of Smith-Waterman scores for protein alignments</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The Z-value is an attempt to estimate the statistical significance of a Smith-Waterman dynamic alignment score (SW-score) through the use of a Monte-Carlo process. It partly reduces the bias induced by the composition and length of the... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_22799960" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The Z-value is an attempt to estimate the statistical significance of a Smith-Waterman dynamic alignment score (SW-score) through the use of a Monte-Carlo process. It partly reduces the bias induced by the composition and length of the sequences. This paper is not a theoretical study on the distribution of SW-scores and Z-values. Rather, it presents a statistical analysis of Z-values on large datasets of protein sequences, leading to a law of probability that the experimental Z-values follow. First, we determine the relationships between the computed Z-value, an estimation of its variance and the number of randomizations in the Monte-Carlo process. Then, we illustrate that Z-values are less correlated to sequence lengths than SW-scores. Then we show that pairwise alignments, performed on &#39;quasi-real&#39; sequences (i.e., randomly shuffled sequences of the same length and amino acid composition as the real ones) lead to Z-value distributions that statistically fit the extreme val...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/22799960" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="4f8cb056bd3e4b3c6d355d77417dea92" rel="nofollow" data-download="{"attachment_id":43351838,"asset_id":22799960,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/43351838/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="44448001" href="https://independent.academia.edu/JeanChristopheAude">Jean-Christophe Aude</a><script data-card-contents-for-user="44448001" type="text/json">{"id":44448001,"first_name":"Jean-Christophe","last_name":"Aude","domain_name":"independent","page_name":"JeanChristopheAude","display_name":"Jean-Christophe Aude","profile_url":"https://independent.academia.edu/JeanChristopheAude?f_ri=528","photo":"https://gravatar.com/avatar/b4b208d1cdf2cda25fb97f0d0125f426?s=65"}</script></span></span></li><li class="js-paper-rank-work_22799960 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="22799960"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 22799960, container: ".js-paper-rank-work_22799960", }); 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$(".js-view-count[data-work-id=22799960]").text(description); $(".js-view-count-work_22799960").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_22799960").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="22799960"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">16</a>  </div><span class="InlineList-item-text u-textTruncate u-pl10x"><a class="InlineList-item-text" data-has-card-for-ri="300" href="https://www.academia.edu/Documents/in/Mathematics">Mathematics</a>, <script data-card-contents-for-ri="300" type="text/json">{"id":300,"name":"Mathematics","url":"https://www.academia.edu/Documents/in/Mathematics?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a>, <script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="5187" href="https://www.academia.edu/Documents/in/Statistical_Analysis">Statistical Analysis</a>, <script data-card-contents-for-ri="5187" type="text/json">{"id":5187,"name":"Statistical Analysis","url":"https://www.academia.edu/Documents/in/Statistical_Analysis?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="6974" href="https://www.academia.edu/Documents/in/Monte_Carlo">Monte Carlo</a><script data-card-contents-for-ri="6974" type="text/json">{"id":6974,"name":"Monte Carlo","url":"https://www.academia.edu/Documents/in/Monte_Carlo?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=22799960]'), work: {"id":22799960,"title":"Significance of Z-value statistics of Smith-Waterman scores for protein alignments","created_at":"2016-03-04T05:43:06.534-08:00","url":"https://www.academia.edu/22799960/Significance_of_Z_value_statistics_of_Smith_Waterman_scores_for_protein_alignments?f_ri=528","dom_id":"work_22799960","summary":"The Z-value is an attempt to estimate the statistical significance of a Smith-Waterman dynamic alignment score (SW-score) through the use of a Monte-Carlo process. It partly reduces the bias induced by the composition and length of the sequences. This paper is not a theoretical study on the distribution of SW-scores and Z-values. Rather, it presents a statistical analysis of Z-values on large datasets of protein sequences, leading to a law of probability that the experimental Z-values follow. First, we determine the relationships between the computed Z-value, an estimation of its variance and the number of randomizations in the Monte-Carlo process. Then, we illustrate that Z-values are less correlated to sequence lengths than SW-scores. Then we show that pairwise alignments, performed on \u0026#39;quasi-real\u0026#39; sequences (i.e., randomly shuffled sequences of the same length and amino acid composition as the real ones) lead to Z-value distributions that statistically fit the extreme val...","downloadable_attachments":[{"id":43351838,"asset_id":22799960,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":44448001,"first_name":"Jean-Christophe","last_name":"Aude","domain_name":"independent","page_name":"JeanChristopheAude","display_name":"Jean-Christophe Aude","profile_url":"https://independent.academia.edu/JeanChristopheAude?f_ri=528","photo":"https://gravatar.com/avatar/b4b208d1cdf2cda25fb97f0d0125f426?s=65"}],"research_interests":[{"id":300,"name":"Mathematics","url":"https://www.academia.edu/Documents/in/Mathematics?f_ri=528","nofollow":false},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":5187,"name":"Statistical Analysis","url":"https://www.academia.edu/Documents/in/Statistical_Analysis?f_ri=528","nofollow":false},{"id":6974,"name":"Monte Carlo","url":"https://www.academia.edu/Documents/in/Monte_Carlo?f_ri=528","nofollow":false},{"id":10929,"name":"Dynamic programming","url":"https://www.academia.edu/Documents/in/Dynamic_programming?f_ri=528"},{"id":49123,"name":"Saccharomyces cerevisiae","url":"https://www.academia.edu/Documents/in/Saccharomyces_cerevisiae?f_ri=528"},{"id":59249,"name":"Computers","url":"https://www.academia.edu/Documents/in/Computers?f_ri=528"},{"id":67484,"name":"Sequence alignment","url":"https://www.academia.edu/Documents/in/Sequence_alignment?f_ri=528"},{"id":83128,"name":"Escherichia coli","url":"https://www.academia.edu/Documents/in/Escherichia_coli?f_ri=528"},{"id":125564,"name":"Statistical Significance","url":"https://www.academia.edu/Documents/in/Statistical_Significance?f_ri=528"},{"id":300829,"name":"Protein Sequence Analysis","url":"https://www.academia.edu/Documents/in/Protein_Sequence_Analysis?f_ri=528"},{"id":578976,"name":"Fungal genome size","url":"https://www.academia.edu/Documents/in/Fungal_genome_size?f_ri=528"},{"id":963313,"name":"Pareto Distribution","url":"https://www.academia.edu/Documents/in/Pareto_Distribution?f_ri=528"},{"id":1034278,"name":"Large Dataset Analysis","url":"https://www.academia.edu/Documents/in/Large_Dataset_Analysis?f_ri=528"},{"id":1333436,"name":"Monte Carlo Method","url":"https://www.academia.edu/Documents/in/Monte_Carlo_Method?f_ri=528"},{"id":2383514,"name":"Computing Methodologies","url":"https://www.academia.edu/Documents/in/Computing_Methodologies?f_ri=528"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_77415391" data-work_id="77415391" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/77415391/Kinetics_of_the_OH_HCl_H2_O_Cl_reaction_Rate_determining_roles_of_stereodynamics_and_roaming_and_of_quantum_tunneling">Kinetics of the OH+HCl→H2 O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The OH + HCl → H O + Cl reaction is one of the most studied four-body systems, extensively investigated by both experimental and theoretical approaches. Here, as a continuation of our previous work on the OH + HBr and OH + HI reactions,... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_77415391" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The OH + HCl → H O + Cl reaction is one of the most studied four-body systems, extensively investigated by both experimental and theoretical approaches. Here, as a continuation of our previous work on the OH + HBr and OH + HI reactions, which manifest an anti-Arrhenius behavior that was explained by stereodynamic and roaming effects, we extend the strategy to understand the transition to the sub-Arrhenius behavior occurring for the HCl case. As previously, we perform first-principles on-the-fly Born-Oppenheimer molecular dynamics calculations, thermalized at four temperatures (50, 200, 350, and 500 K), but this time we also apply a high-level transition-state-theory, modified to account for tunneling conditions. We find that the theoretical rate constants calculated with Bell tunneling corrections are in good agreement with extensive experimental data available for this reaction in the ample temperature range: (i) simulations show that the roles of molecular orientation in promoting this reaction and of roaming in finding the favorable path are minor than in the HBr and HI cases, and (ii) dominating is the effect of quantum mechanical penetration through the energy barrier along the reaction path on the potential energy surface. The discussion of these results provides clarification of the origin on different non-Arrhenius mechanisms observed along this series of reactions.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/77415391" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="33514430" href="https://independent.academia.edu/VincenzoAquilanti">Vincenzo Aquilanti</a><script data-card-contents-for-user="33514430" type="text/json">{"id":33514430,"first_name":"Vincenzo","last_name":"Aquilanti","domain_name":"independent","page_name":"VincenzoAquilanti","display_name":"Vincenzo Aquilanti","profile_url":"https://independent.academia.edu/VincenzoAquilanti?f_ri=528","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_77415391 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="77415391"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 77415391, container: ".js-paper-rank-work_77415391", }); });</script></li><li class="js-percentile-work_77415391 InlineList-item InlineList-item--bordered hidden u-tcGrayDark"><span class="percentile-widget hidden"><span class="u-mr2x percentile-widget" style="display: none">•</span><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 77415391; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-percentile-work_77415391"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></li><li class="js-view-count-work_77415391 InlineList-item InlineList-item--bordered hidden"><div><span><span class="js-view-count view-count u-mr2x" data-work-id="77415391"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 77415391; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=77415391]").text(description); $(".js-view-count-work_77415391").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_77415391").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="77415391"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">2</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a>, <script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="645605" href="https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY">THEORETICAL AND COMPUTATIONAL CHEMISTRY</a><script data-card-contents-for-ri="645605" type="text/json">{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=77415391]'), work: {"id":77415391,"title":"Kinetics of the OH+HCl→H2 O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling","created_at":"2022-04-23T22:32:05.238-07:00","url":"https://www.academia.edu/77415391/Kinetics_of_the_OH_HCl_H2_O_Cl_reaction_Rate_determining_roles_of_stereodynamics_and_roaming_and_of_quantum_tunneling?f_ri=528","dom_id":"work_77415391","summary":"The OH + HCl → H O + Cl reaction is one of the most studied four-body systems, extensively investigated by both experimental and theoretical approaches. Here, as a continuation of our previous work on the OH + HBr and OH + HI reactions, which manifest an anti-Arrhenius behavior that was explained by stereodynamic and roaming effects, we extend the strategy to understand the transition to the sub-Arrhenius behavior occurring for the HCl case. As previously, we perform first-principles on-the-fly Born-Oppenheimer molecular dynamics calculations, thermalized at four temperatures (50, 200, 350, and 500 K), but this time we also apply a high-level transition-state-theory, modified to account for tunneling conditions. We find that the theoretical rate constants calculated with Bell tunneling corrections are in good agreement with extensive experimental data available for this reaction in the ample temperature range: (i) simulations show that the roles of molecular orientation in promoting this reaction and of roaming in finding the favorable path are minor than in the HBr and HI cases, and (ii) dominating is the effect of quantum mechanical penetration through the energy barrier along the reaction path on the potential energy surface. The discussion of these results provides clarification of the origin on different non-Arrhenius mechanisms observed along this series of reactions.","downloadable_attachments":[],"ordered_authors":[{"id":33514430,"first_name":"Vincenzo","last_name":"Aquilanti","domain_name":"independent","page_name":"VincenzoAquilanti","display_name":"Vincenzo Aquilanti","profile_url":"https://independent.academia.edu/VincenzoAquilanti?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_63592353" data-work_id="63592353" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/63592353/Molcas_8_New_capabilities_for_multiconfigurational_quantum_chemical_calculations_across_the_periodic_table">Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/63592353" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="df0937509d03acebbfd49958bc66d779" rel="nofollow" data-download="{"attachment_id":75971010,"asset_id":63592353,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/75971010/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="30770104" href="https://independent.academia.edu/DonaldTruhlar">Donald Truhlar</a><script 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}); });</script></span><script>$(function() { $(".js-view-count-work_63592353").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="63592353"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">12</a>  </div><span class="InlineList-item-text u-textTruncate u-pl10x"><a class="InlineList-item-text" data-has-card-for-ri="422" href="https://www.academia.edu/Documents/in/Computer_Science">Computer Science</a>, <script data-card-contents-for-ri="422" type="text/json">{"id":422,"name":"Computer Science","url":"https://www.academia.edu/Documents/in/Computer_Science?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="428" href="https://www.academia.edu/Documents/in/Algorithms">Algorithms</a>, <script data-card-contents-for-ri="428" type="text/json">{"id":428,"name":"Algorithms","url":"https://www.academia.edu/Documents/in/Algorithms?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="498" href="https://www.academia.edu/Documents/in/Physics">Physics</a>, <script data-card-contents-for-ri="498" type="text/json">{"id":498,"name":"Physics","url":"https://www.academia.edu/Documents/in/Physics?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="522" href="https://www.academia.edu/Documents/in/Thermodynamics">Thermodynamics</a><script data-card-contents-for-ri="522" type="text/json">{"id":522,"name":"Thermodynamics","url":"https://www.academia.edu/Documents/in/Thermodynamics?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=63592353]'), work: {"id":63592353,"title":"Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table","created_at":"2021-12-08T13:28:21.082-08:00","url":"https://www.academia.edu/63592353/Molcas_8_New_capabilities_for_multiconfigurational_quantum_chemical_calculations_across_the_periodic_table?f_ri=528","dom_id":"work_63592353","summary":null,"downloadable_attachments":[{"id":75971010,"asset_id":63592353,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":30770104,"first_name":"Donald","last_name":"Truhlar","domain_name":"independent","page_name":"DonaldTruhlar","display_name":"Donald Truhlar","profile_url":"https://independent.academia.edu/DonaldTruhlar?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":422,"name":"Computer Science","url":"https://www.academia.edu/Documents/in/Computer_Science?f_ri=528","nofollow":false},{"id":428,"name":"Algorithms","url":"https://www.academia.edu/Documents/in/Algorithms?f_ri=528","nofollow":false},{"id":498,"name":"Physics","url":"https://www.academia.edu/Documents/in/Physics?f_ri=528","nofollow":false},{"id":522,"name":"Thermodynamics","url":"https://www.academia.edu/Documents/in/Thermodynamics?f_ri=528","nofollow":false},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528"},{"id":2736,"name":"Molecular Dynamics Simulation","url":"https://www.academia.edu/Documents/in/Molecular_Dynamics_Simulation?f_ri=528"},{"id":6811,"name":"Quantum Theory","url":"https://www.academia.edu/Documents/in/Quantum_Theory?f_ri=528"},{"id":26327,"name":"Medicine","url":"https://www.academia.edu/Documents/in/Medicine?f_ri=528"},{"id":53293,"name":"Software","url":"https://www.academia.edu/Documents/in/Software?f_ri=528"},{"id":266621,"name":"Electrons","url":"https://www.academia.edu/Documents/in/Electrons?f_ri=528"},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528"},{"id":2463724,"name":"Thymidine","url":"https://www.academia.edu/Documents/in/Thymidine?f_ri=528"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_48336605" data-work_id="48336605" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/48336605/Speciation_and_Bioavailability_of_Trace_Metals_in_Water_Progress_Since_1982">Speciation and Bioavailability of Trace Metals in Water: Progress Since 1982</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The advances in studies of trace metal speciation and bioavailability since Mark Florence’s 1982 review of the topic, published in Talanta, have been comprehensively reviewed. While the relative merits of kinetic and equilibrium... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_48336605" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The advances in studies of trace metal speciation and bioavailability since Mark Florence’s 1982 review of the topic, published in Talanta, have been comprehensively reviewed. While the relative merits of kinetic and equilibrium approaches are still being determined, advances in the applications of stripping voltammetry, including the application of microelectrodes and an appreciation of detection windows in both CSV and ASV, have been matched by the introduction of new dynamic techniques including diffusive gradients in thin films (DGTs), permeation liquid membranes (PLMs), and improved applications of chelating resins. There have also been improvements in equilibrium techniques such as ion-selective electrodes and Donnan dialysis. The ability of geochemical speciation models to predict metal complexation by natural organic matter has greatly improved, yet the models still require validation against field measurements. More reliable and relevant bioassays have been developed using ...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/48336605" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="80287ae439505fdbfddcc2f0cf05de9a" rel="nofollow" data-download="{"attachment_id":67011494,"asset_id":48336605,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/67011494/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="30628014" href="https://independent.academia.edu/JennyStauber">Jenny Stauber</a><script data-card-contents-for-user="30628014" type="text/json">{"id":30628014,"first_name":"Jenny","last_name":"Stauber","domain_name":"independent","page_name":"JennyStauber","display_name":"Jenny Stauber","profile_url":"https://independent.academia.edu/JennyStauber?f_ri=528","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_48336605 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="48336605"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 48336605, container: ".js-paper-rank-work_48336605", }); 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While the relative merits of kinetic and equilibrium approaches are still being determined, advances in the applications of stripping voltammetry, including the application of microelectrodes and an appreciation of detection windows in both CSV and ASV, have been matched by the introduction of new dynamic techniques including diffusive gradients in thin films (DGTs), permeation liquid membranes (PLMs), and improved applications of chelating resins. There have also been improvements in equilibrium techniques such as ion-selective electrodes and Donnan dialysis. The ability of geochemical speciation models to predict metal complexation by natural organic matter has greatly improved, yet the models still require validation against field measurements. More reliable and relevant bioassays have been developed using ...","downloadable_attachments":[{"id":67011494,"asset_id":48336605,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":30628014,"first_name":"Jenny","last_name":"Stauber","domain_name":"independent","page_name":"JennyStauber","display_name":"Jenny Stauber","profile_url":"https://independent.academia.edu/JennyStauber?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":524,"name":"Analytical Chemistry","url":"https://www.academia.edu/Documents/in/Analytical_Chemistry?f_ri=528","nofollow":false},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":530,"name":"Inorganic Chemistry","url":"https://www.academia.edu/Documents/in/Inorganic_Chemistry?f_ri=528","nofollow":false},{"id":1177,"name":"Crystallography","url":"https://www.academia.edu/Documents/in/Crystallography?f_ri=528","nofollow":false},{"id":3408,"name":"Green Chemistry","url":"https://www.academia.edu/Documents/in/Green_Chemistry?f_ri=528"},{"id":4331,"name":"Biosensors","url":"https://www.academia.edu/Documents/in/Biosensors?f_ri=528"},{"id":4748,"name":"Electrochemistry","url":"https://www.academia.edu/Documents/in/Electrochemistry?f_ri=528"},{"id":4749,"name":"Catalysis","url":"https://www.academia.edu/Documents/in/Catalysis?f_ri=528"},{"id":18520,"name":"Biological Chemistry","url":"https://www.academia.edu/Documents/in/Biological_Chemistry?f_ri=528"},{"id":35607,"name":"Biocatalysis","url":"https://www.academia.edu/Documents/in/Biocatalysis?f_ri=528"},{"id":40644,"name":"Ab initio calculations","url":"https://www.academia.edu/Documents/in/Ab_initio_calculations?f_ri=528"},{"id":84578,"name":"Educational","url":"https://www.academia.edu/Documents/in/Educational?f_ri=528"},{"id":93627,"name":"Density Functional Theory","url":"https://www.academia.edu/Documents/in/Density_Functional_Theory?f_ri=528"},{"id":100696,"name":"Combinatorial Chemistry","url":"https://www.academia.edu/Documents/in/Combinatorial_Chemistry?f_ri=528"},{"id":135186,"name":"Colloids","url":"https://www.academia.edu/Documents/in/Colloids?f_ri=528"},{"id":176632,"name":"Interfaces","url":"https://www.academia.edu/Documents/in/Interfaces?f_ri=528"},{"id":260118,"name":"CHEMICAL SCIENCES","url":"https://www.academia.edu/Documents/in/CHEMICAL_SCIENCES?f_ri=528"},{"id":391265,"name":"Crystal Structures","url":"https://www.academia.edu/Documents/in/Crystal_Structures?f_ri=528"},{"id":627110,"name":"BioSensors","url":"https://www.academia.edu/Documents/in/BioSensors-1?f_ri=528"},{"id":1199463,"name":"Combinatorial","url":"https://www.academia.edu/Documents/in/Combinatorial?f_ri=528"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_40702656" data-work_id="40702656" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/40702656/First_time_investigation_of_the_substitution_effect_at_anion_part_of_the_ILs_on_their_physicochemical_properties_using_DMT_4_XPhSO3_X_NH2_OH_H_F_Br_CHO_CF3_CN_and_NO2_as_a_model_ILs_A_systematic_DFT_study">First time investigation of the substitution effect at anion part of the ILs on their physicochemical properties using [DMT][4-XPhSO3] (X=NH2, OH, H, F, Br, CHO, CF3, CN and NO2) as a model ILs: A systematic DFT study</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">In this study, a different class of high nitrogen content ionic liquids were designed. The physicochemical properties of [DMT][4-XPhSO3], (X = NH2, OH, H, F, Br, CHO, CF3, CN and NO2) IPs based on the triazolium cation and substituted... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_40702656" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">In this study, a different class of high nitrogen content ionic liquids were designed. The physicochemical properties of [DMT][4-XPhSO3], (X = NH2, OH, H, F, Br, CHO, CF3, CN and NO2) IPs based on the triazolium cation and substituted benzene sulfonate anions were fully investigated using M06–2X functional in conjunction with the aug-ccpvdz basis set. For all of the designed ILs the structural parameters, interaction energy between constructing parts, enthalpy of formation, natural charges and topological properties were calculated and discussed. The effect of the substituent change at anion part on the interaction energy and physicochemical properties is taking into account for the first time. As revealed from the results, the strength of the interaction between constructing ionic parts had a linear correlation with the electron content of the anionic part in a way that the more stable ion pairs with higher interaction energies constructed as the electron content of the anionic part increased. Melting point, critical-point temperature, electrochemical stability and conductivity which are some of the important IL,s characteristic physical properties were estimated, compared with each other and discussed with the help of the quantum chemical computationally obtained thermochemical data for nine designed various X substituted [DMT][4-XPhSO3] ILs. Finally, the enthalpy and Gibbs free energy of the formation for nine various substituted anions were calculated.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/40702656" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="5f3d27bc0b348a886ee8580ba25841fa" rel="nofollow" data-download="{"attachment_id":60986655,"asset_id":40702656,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/60986655/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="76055251" href="https://guilanuniversity.academia.edu/monarasoolyan">mona rasoulian</a><script data-card-contents-for-user="76055251" type="text/json">{"id":76055251,"first_name":"mona","last_name":"rasoulian","domain_name":"guilanuniversity","page_name":"monarasoolyan","display_name":"mona rasoulian","profile_url":"https://guilanuniversity.academia.edu/monarasoolyan?f_ri=528","photo":"https://0.academia-photos.com/76055251/18980989/27879872/s65_mona.rasoolyan.jpg"}</script></span></span></li><li class="js-paper-rank-work_40702656 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="40702656"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 40702656, container: ".js-paper-rank-work_40702656", }); 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$(".js-view-count[data-work-id=40702656]").text(description); $(".js-view-count-work_40702656").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_40702656").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="40702656"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">4</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a>, <script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="33003" href="https://www.academia.edu/Documents/in/Ionic_Liquids">Ionic Liquids</a>, <script data-card-contents-for-ri="33003" type="text/json">{"id":33003,"name":"Ionic Liquids","url":"https://www.academia.edu/Documents/in/Ionic_Liquids?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="77601" href="https://www.academia.edu/Documents/in/DFT_calculation">DFT calculation</a>, <script data-card-contents-for-ri="77601" type="text/json">{"id":77601,"name":"DFT calculation","url":"https://www.academia.edu/Documents/in/DFT_calculation?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="645605" href="https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY">THEORETICAL AND COMPUTATIONAL CHEMISTRY</a><script data-card-contents-for-ri="645605" type="text/json">{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=40702656]'), work: {"id":40702656,"title":"First time investigation of the substitution effect at anion part of the ILs on their physicochemical properties using [DMT][4-XPhSO3] (X=NH2, OH, H, F, Br, CHO, CF3, CN and NO2) as a model ILs: A systematic DFT study","created_at":"2019-10-22T12:03:25.842-07:00","url":"https://www.academia.edu/40702656/First_time_investigation_of_the_substitution_effect_at_anion_part_of_the_ILs_on_their_physicochemical_properties_using_DMT_4_XPhSO3_X_NH2_OH_H_F_Br_CHO_CF3_CN_and_NO2_as_a_model_ILs_A_systematic_DFT_study?f_ri=528","dom_id":"work_40702656","summary":"In this study, a different class of high nitrogen content ionic liquids were designed. The physicochemical properties of [DMT][4-XPhSO3], (X = NH2, OH, H, F, Br, CHO, CF3, CN and NO2) IPs based on the triazolium cation and substituted benzene sulfonate anions were fully investigated using M06–2X functional in conjunction with the aug-ccpvdz basis set. For all of the designed ILs the structural parameters, interaction energy between constructing parts, enthalpy of formation, natural charges and topological properties were calculated and discussed. The effect of the substituent change at anion part on the interaction energy and physicochemical properties is taking into account for the first time. As revealed from the results, the strength of the interaction between constructing ionic parts had a linear correlation with the electron content of the anionic part in a way that the more stable ion pairs with higher interaction energies constructed as the electron content of the anionic part increased. Melting point, critical-point temperature, electrochemical stability and conductivity which are some of the important IL,s characteristic physical properties were estimated, compared with each other and discussed with the help of the quantum chemical computationally obtained thermochemical data for nine designed various X substituted [DMT][4-XPhSO3] ILs. Finally, the enthalpy and Gibbs free energy of the formation for nine various substituted anions were calculated.","downloadable_attachments":[{"id":60986655,"asset_id":40702656,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":76055251,"first_name":"mona","last_name":"rasoulian","domain_name":"guilanuniversity","page_name":"monarasoolyan","display_name":"mona rasoulian","profile_url":"https://guilanuniversity.academia.edu/monarasoolyan?f_ri=528","photo":"https://0.academia-photos.com/76055251/18980989/27879872/s65_mona.rasoolyan.jpg"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":33003,"name":"Ionic Liquids","url":"https://www.academia.edu/Documents/in/Ionic_Liquids?f_ri=528","nofollow":false},{"id":77601,"name":"DFT 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class="u-positionAbsolute" data-has-card-for-ri-list="677351"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i></div><span class="InlineList-item-text u-textTruncate u-pl6x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a><script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (false) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=677351]'), work: {"id":677351,"title":"Conic tangency equations and Apollonius problems in biochemistry and pharmacology","created_at":"2011-06-17T03:58:48.663-07:00","url":"https://www.academia.edu/677351/Conic_tangency_equations_and_Apollonius_problems_in_biochemistry_and_pharmacology?f_ri=528","dom_id":"work_677351","summary":null,"downloadable_attachments":[{"id":31380280,"asset_id":677351,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":26755,"first_name":"Robert","last_name":"Lewis","domain_name":"fordham","page_name":"RobertLewis","display_name":"Robert H Lewis","profile_url":"https://fordham.academia.edu/RobertLewis?f_ri=528","photo":"https://0.academia-photos.com/26755/8733/206922/s65_robert.lewis.jpg"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_1253343" data-work_id="1253343" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/1253343/Electron_Beam_Synthesis_of_Metal_and_Semiconductor_Nanoparticles_Using_Metal_Organic_Frameworks_as_Ordered_Precursors">Electron Beam Synthesis of Metal and Semiconductor Nanoparticles Using Metal-Organic Frameworks as Ordered Precursors</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest">- Featured as "Lab Talk" in "nanotechweb.org" (September 9, 2011): <br /><a href="http://nanotechweb.org/cws/article/lab/47134" rel="nofollow">http://nanotechweb.org/cws/article/lab/47134</a></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/1253343" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="0a0409a511663c03aa0a0f93eb7ad5f6" rel="nofollow" data-download="{"attachment_id":11567116,"asset_id":1253343,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/11567116/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="1352942" href="https://ucriverside.academia.edu/BryanWong">Bryan M Wong</a><script data-card-contents-for-user="1352942" type="text/json">{"id":1352942,"first_name":"Bryan","last_name":"Wong","domain_name":"ucriverside","page_name":"BryanWong","display_name":"Bryan M Wong","profile_url":"https://ucriverside.academia.edu/BryanWong?f_ri=528","photo":"https://0.academia-photos.com/1352942/495582/17626732/s65_bryan.wong.jpg"}</script></span></span></li><li class="js-paper-rank-work_1253343 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="1253343"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 1253343, container: 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type="text/json">{"id":498,"name":"Physics","url":"https://www.academia.edu/Documents/in/Physics?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="511" href="https://www.academia.edu/Documents/in/Materials_Science">Materials Science</a>, <script data-card-contents-for-ri="511" type="text/json">{"id":511,"name":"Materials Science","url":"https://www.academia.edu/Documents/in/Materials_Science?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="519" href="https://www.academia.edu/Documents/in/Solid_State_Physics">Solid State Physics</a>, <script data-card-contents-for-ri="519" type="text/json">{"id":519,"name":"Solid State Physics","url":"https://www.academia.edu/Documents/in/Solid_State_Physics?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="523" href="https://www.academia.edu/Documents/in/Chemistry">Chemistry</a><script data-card-contents-for-ri="523" type="text/json">{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=1253343]'), work: {"id":1253343,"title":"Electron Beam Synthesis of Metal and Semiconductor Nanoparticles Using Metal-Organic Frameworks as Ordered Precursors","created_at":"2012-03-23T12:36:23.357-07:00","url":"https://www.academia.edu/1253343/Electron_Beam_Synthesis_of_Metal_and_Semiconductor_Nanoparticles_Using_Metal_Organic_Frameworks_as_Ordered_Precursors?f_ri=528","dom_id":"work_1253343","summary":"- Featured as \"Lab Talk\" in \"nanotechweb.org\" (September 9, 2011):\r\nhttp://nanotechweb.org/cws/article/lab/47134\r\n","downloadable_attachments":[{"id":11567116,"asset_id":1253343,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":1352942,"first_name":"Bryan","last_name":"Wong","domain_name":"ucriverside","page_name":"BryanWong","display_name":"Bryan M Wong","profile_url":"https://ucriverside.academia.edu/BryanWong?f_ri=528","photo":"https://0.academia-photos.com/1352942/495582/17626732/s65_bryan.wong.jpg"}],"research_interests":[{"id":498,"name":"Physics","url":"https://www.academia.edu/Documents/in/Physics?f_ri=528","nofollow":false},{"id":511,"name":"Materials Science","url":"https://www.academia.edu/Documents/in/Materials_Science?f_ri=528","nofollow":false},{"id":519,"name":"Solid State Physics","url":"https://www.academia.edu/Documents/in/Solid_State_Physics?f_ri=528","nofollow":false},{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry?f_ri=528","nofollow":false},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528"},{"id":530,"name":"Inorganic Chemistry","url":"https://www.academia.edu/Documents/in/Inorganic_Chemistry?f_ri=528"},{"id":532,"name":"Physical Chemistry","url":"https://www.academia.edu/Documents/in/Physical_Chemistry?f_ri=528"},{"id":8659,"name":"Electron Beam Technologies","url":"https://www.academia.edu/Documents/in/Electron_Beam_Technologies?f_ri=528"},{"id":10650,"name":"Materials","url":"https://www.academia.edu/Documents/in/Materials?f_ri=528"},{"id":10651,"name":"Materials Characterisation","url":"https://www.academia.edu/Documents/in/Materials_Characterisation?f_ri=528"},{"id":17395,"name":"Density-functional theory","url":"https://www.academia.edu/Documents/in/Density-functional_theory?f_ri=528"},{"id":22300,"name":"Chemical Physics","url":"https://www.academia.edu/Documents/in/Chemical_Physics?f_ri=528"},{"id":72640,"name":"Metal Organic Frameworks","url":"https://www.academia.edu/Documents/in/Metal_Organic_Frameworks?f_ri=528"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_76155427" data-work_id="76155427" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/76155427/Application_of_the_Screened_Hydrogenic_Model_to_Light_Atoms">Application of the Screened Hydrogenic Model to Light Atoms</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The purpose of this work was to develop a Screened Hydrogenic Model (SHM) to accurately calculate the electron energies for light atoms and ions with up to ten electrons for atomic numbers up to 18. The total energy of an atom or ion... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_76155427" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The purpose of this work was to develop a Screened Hydrogenic Model (SHM) <br />to accurately calculate the electron energies for light atoms and ions with up <br />to ten electrons for atomic numbers up to 18. The total energy of an atom or <br />ion was calculated with effective nuclear charges and screening parameters <br />for each electron type (1s, 2s and 2p) within a specific electron configuration. <br />Multiple energy states, centered at the total energy, were calculated for electron <br />configurations that have Russell-Saunders coupling. The energy of each <br />electron included its relativistic energy, EREL, but close overall agreement between <br />the calculated and experimental energies of multi-electron configurations <br />required that the one-electron expression for EREL be modified in a simple <br />manner. In the present work, 98% of the 587 calculated energies for light <br />atoms/ions have a relative error within ±0.1% of the corresponding experimental <br />energies. The effective nuclear charges described in this work allow <br />hydrogen-like wave functions to be defined for the electrons within a multi- <br />electron configuration. The SHM, described in this work, is available for <br />future calculations involving light atoms and ions.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/76155427" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="09f086974cf1cb2c7eef4ee435a1a967" rel="nofollow" data-download="{"attachment_id":99046551,"asset_id":76155427,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/99046551/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="97044145" href="https://independent.academia.edu/RobertSmithwick">Robert Smithwick</a><script data-card-contents-for-user="97044145" type="text/json">{"id":97044145,"first_name":"Robert","last_name":"Smithwick","domain_name":"independent","page_name":"RobertSmithwick","display_name":"Robert Smithwick","profile_url":"https://independent.academia.edu/RobertSmithwick?f_ri=528","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_76155427 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="76155427"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 76155427, container: ".js-paper-rank-work_76155427", }); });</script></li><li class="js-percentile-work_76155427 InlineList-item InlineList-item--bordered hidden u-tcGrayDark"><span class="percentile-widget hidden"><span class="u-mr2x percentile-widget" style="display: none">•</span><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 76155427; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-percentile-work_76155427"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></li><li class="js-view-count-work_76155427 InlineList-item InlineList-item--bordered hidden"><div><span><span class="js-view-count view-count u-mr2x" data-work-id="76155427"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 76155427; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=76155427]").text(description); $(".js-view-count-work_76155427").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_76155427").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="76155427"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">2</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="498" href="https://www.academia.edu/Documents/in/Physics">Physics</a>, <script data-card-contents-for-ri="498" type="text/json">{"id":498,"name":"Physics","url":"https://www.academia.edu/Documents/in/Physics?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a><script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=76155427]'), work: {"id":76155427,"title":"Application of the Screened Hydrogenic Model to Light Atoms","created_at":"2022-04-11T13:47:02.651-07:00","url":"https://www.academia.edu/76155427/Application_of_the_Screened_Hydrogenic_Model_to_Light_Atoms?f_ri=528","dom_id":"work_76155427","summary":"The purpose of this work was to develop a Screened Hydrogenic Model (SHM)\r\nto accurately calculate the electron energies for light atoms and ions with up\r\nto ten electrons for atomic numbers up to 18. The total energy of an atom or\r\nion was calculated with effective nuclear charges and screening parameters\r\nfor each electron type (1s, 2s and 2p) within a specific electron configuration.\r\nMultiple energy states, centered at the total energy, were calculated for electron\r\nconfigurations that have Russell-Saunders coupling. The energy of each\r\nelectron included its relativistic energy, EREL, but close overall agreement between\r\nthe calculated and experimental energies of multi-electron configurations\r\nrequired that the one-electron expression for EREL be modified in a simple\r\nmanner. In the present work, 98% of the 587 calculated energies for light\r\natoms/ions have a relative error within ±0.1% of the corresponding experimental\r\nenergies. The effective nuclear charges described in this work allow\r\nhydrogen-like wave functions to be defined for the electrons within a multi-\r\nelectron configuration. The SHM, described in this work, is available for\r\nfuture calculations involving light atoms and ions.","downloadable_attachments":[{"id":99046551,"asset_id":76155427,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":97044145,"first_name":"Robert","last_name":"Smithwick","domain_name":"independent","page_name":"RobertSmithwick","display_name":"Robert Smithwick","profile_url":"https://independent.academia.edu/RobertSmithwick?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":498,"name":"Physics","url":"https://www.academia.edu/Documents/in/Physics?f_ri=528","nofollow":false},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_48293984" data-work_id="48293984" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/48293984/Time_Dependent_Density_Functional_Theory_Study_of_Structure_Property_Relationships_in_Diarylethene_Photochromic_Compounds">Time-Dependent Density Functional Theory Study of Structure-Property Relationships in Diarylethene Photochromic Compounds</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irradiation accompanied by change in their color. The two isomeric forms differ not only in absorption spectra, but also in various physical... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_48293984" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irradiation accompanied by change in their color. The two isomeric forms differ not only in absorption spectra, but also in various physical and chemical properties and find applications as optical switching and data storage materials. In this contribution we apply Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to predict the equilibrium geometry and absorption spectra of a benchmark set of diarylethene based photochromic compounds in open and closed forms (before and after photocyclization). Comparison of the calculated Bond Length Alternation parameters with those available from the X-ray data indicates M05-2x functional to be the best method for geometry optimization when basis set includes polarization functions. We found M05 functional accurately predicts the maximum absorption wavelength when solvent is taken into account. 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u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_612605" data-work_id="612605" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/612605/The_Computed_EPR_Parameters_of_the_Tryptophan_Radical_the_Hyperfine_Interaction_Constants">The Computed EPR Parameters of the Tryptophan Radical: the Hyperfine Interaction Constants</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">Protein bound tryptophan free radicals play an important role in many enzymatic reactions. Identifying the sites of free radical formation is essential for understanding the mechanism of catalysis. This work reports and analyses... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_612605" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Protein bound tryptophan free radicals play an important role in many enzymatic reactions. Identifying the sites of free radical formation is essential for understanding the mechanism of catalysis. This work reports and analyses previously calculated electron paramagnetic resonance parameters of the tryptophan neutral radical focusing on the hyperfine interaction constants in relation to Mulliken atomic spin density distributions. This is investigated at a spectrum of twelve tryptophan indole ring rotation angles along with variable strengths of hydrogen bonding to the indole nitrogen atom. The hyperfine interaction constants are computed by density functional theory calculation at the B3LYP functional level for a tryptophan radical of optimised geometry. The hyperfine interaction depends on the indole ring rotation angle. This effect is greatly pronounced for the methylene protons of the Cα atom, due to the high unpaired electron spin density on the adjacent C3. The maximal hyperfine interaction of the methylene protons occurs at angles where the protons are perpendicular to the plane of the ring. The hyperfine interaction of the nitrogen atom is most significantly affected by the change of hydrogen bonding strength where a stronger hydrogen bonding strength reduces the hyperfine interaction on the ring atoms. These findings provide a basis for a new method of determining the location of a protein based tryptophan radical in proteins and enzymes. These data may well be used to derive a method of calculating electron paramagnetic resonance parameters of tryptophan radicals with sufficient accuracy to accurately simulate experimental electron paramagnetic resonance spectra.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/612605" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="9eb4757b1ee420fc4641d64fff9e1b72" rel="nofollow" data-download="{"attachment_id":3274535,"asset_id":612605,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/3274535/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="325777" href="https://qmul.academia.edu/MarcusDawson">Marcus Dawson</a><script data-card-contents-for-user="325777" type="text/json">{"id":325777,"first_name":"Marcus","last_name":"Dawson","domain_name":"qmul","page_name":"MarcusDawson","display_name":"Marcus Dawson","profile_url":"https://qmul.academia.edu/MarcusDawson?f_ri=528","photo":"https://0.academia-photos.com/325777/136178/310607/s65_marcus.dawson.jpg"}</script></span></span></li><li class="js-paper-rank-work_612605 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="612605"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 612605, container: ".js-paper-rank-work_612605", }); });</script></li><li class="js-percentile-work_612605 InlineList-item InlineList-item--bordered hidden u-tcGrayDark"><span class="percentile-widget hidden"><span class="u-mr2x percentile-widget" style="display: none">•</span><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 612605; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-percentile-work_612605"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></li><li class="js-view-count-work_612605 InlineList-item InlineList-item--bordered hidden"><div><span><span class="js-view-count view-count u-mr2x" data-work-id="612605"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 612605; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=612605]").text(description); $(".js-view-count-work_612605").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_612605").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="612605"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">3</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a>, <script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="2425" href="https://www.academia.edu/Documents/in/Free_Radicals">Free Radicals</a>, <script data-card-contents-for-ri="2425" type="text/json">{"id":2425,"name":"Free Radicals","url":"https://www.academia.edu/Documents/in/Free_Radicals?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="21731" href="https://www.academia.edu/Documents/in/EPR_ESR">EPR, ESR</a><script data-card-contents-for-ri="21731" type="text/json">{"id":21731,"name":"EPR, ESR","url":"https://www.academia.edu/Documents/in/EPR_ESR?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=612605]'), work: {"id":612605,"title":"The Computed EPR Parameters of the Tryptophan Radical: the Hyperfine Interaction Constants","created_at":"2011-05-24T08:08:26.985-07:00","url":"https://www.academia.edu/612605/The_Computed_EPR_Parameters_of_the_Tryptophan_Radical_the_Hyperfine_Interaction_Constants?f_ri=528","dom_id":"work_612605","summary":"Protein bound tryptophan free radicals play an important role in many enzymatic reactions. Identifying the sites of free radical formation is essential for understanding the mechanism of catalysis. This work reports and analyses previously calculated electron paramagnetic resonance parameters of the tryptophan neutral radical focusing on the hyperfine interaction constants in relation to Mulliken atomic spin density distributions. This is investigated at a spectrum of twelve tryptophan indole ring rotation angles along with variable strengths of hydrogen bonding to the indole nitrogen atom. The hyperfine interaction constants are computed by density functional theory calculation at the B3LYP functional level for a tryptophan radical of optimised geometry. The hyperfine interaction depends on the indole ring rotation angle. This effect is greatly pronounced for the methylene protons of the Cα atom, due to the high unpaired electron spin density on the adjacent C3. The maximal hyperfine interaction of the methylene protons occurs at angles where the protons are perpendicular to the plane of the ring. The hyperfine interaction of the nitrogen atom is most significantly affected by the change of hydrogen bonding strength where a stronger hydrogen bonding strength reduces the hyperfine interaction on the ring atoms. These findings provide a basis for a new method of determining the location of a protein based tryptophan radical in proteins and enzymes. These data may well be used to derive a method of calculating electron paramagnetic resonance parameters of tryptophan radicals with sufficient accuracy to accurately simulate experimental electron paramagnetic resonance spectra.","downloadable_attachments":[{"id":3274535,"asset_id":612605,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":325777,"first_name":"Marcus","last_name":"Dawson","domain_name":"qmul","page_name":"MarcusDawson","display_name":"Marcus Dawson","profile_url":"https://qmul.academia.edu/MarcusDawson?f_ri=528","photo":"https://0.academia-photos.com/325777/136178/310607/s65_marcus.dawson.jpg"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":2425,"name":"Free Radicals","url":"https://www.academia.edu/Documents/in/Free_Radicals?f_ri=528","nofollow":false},{"id":21731,"name":"EPR, ESR","url":"https://www.academia.edu/Documents/in/EPR_ESR?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_2771122" data-work_id="2771122" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/2771122/Multidimensional_Free_Energy_Calculations_Using_the_Weighted_Histogram_Analysis_Method">Multidimensional Free-Energy Calculations Using the Weighted Histogram Analysis Method</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The recently formulated weighted histogram analysis method (WHAM)1 is an extension of Ferrenberg and Swendsen's multiple histogram technique for free-energy and potential of mean force calculations. As an illustration of the method, we... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_2771122" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The recently formulated weighted histogram analysis method (WHAM)1 is an extension of Ferrenberg and Swendsen's multiple histogram technique for free-energy and potential of mean force calculations. As an illustration of the method, we have calculated the two-dimensional potential of mean force surface of the dihedrals gamma and chi in deoxyadenosine with Monte Carlo simulations using the all-atom and united-atom representation of the AMBER force fields. This also demonstrates one of the major advantages of WHAM over umbrella sampling techniques. The method also provides an analysis of the statistical accuracy of the potential of mean force as well as a guide to the most efficient use of additional simulations to minimize errors. © 1995 John Wiley & Sons, Inc.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/2771122" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="ebbd8002ba6db74e0c6f753227be4ae4" rel="nofollow" data-download="{"attachment_id":50547766,"asset_id":2771122,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/50547766/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="2268306" href="https://independent.academia.edu/kumarshankar">shankar kumar</a><script data-card-contents-for-user="2268306" type="text/json">{"id":2268306,"first_name":"shankar","last_name":"kumar","domain_name":"independent","page_name":"kumarshankar","display_name":"shankar kumar","profile_url":"https://independent.academia.edu/kumarshankar?f_ri=528","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_2771122 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="2771122"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 2771122, container: ".js-paper-rank-work_2771122", }); 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$(".js-view-count[data-work-id=2771122]").text(description); $(".js-view-count-work_2771122").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_2771122").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="2771122"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">2</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a>, <script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="645605" href="https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY">THEORETICAL AND COMPUTATIONAL CHEMISTRY</a><script data-card-contents-for-ri="645605" type="text/json">{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=2771122]'), work: {"id":2771122,"title":"Multidimensional Free-Energy Calculations Using the Weighted Histogram Analysis Method","created_at":"2013-03-01T14:01:59.949-08:00","url":"https://www.academia.edu/2771122/Multidimensional_Free_Energy_Calculations_Using_the_Weighted_Histogram_Analysis_Method?f_ri=528","dom_id":"work_2771122","summary":"The recently formulated weighted histogram analysis method (WHAM)1 is an extension of Ferrenberg and Swendsen's multiple histogram technique for free-energy and potential of mean force calculations. As an illustration of the method, we have calculated the two-dimensional potential of mean force surface of the dihedrals gamma and chi in deoxyadenosine with Monte Carlo simulations using the all-atom and united-atom representation of the AMBER force fields. This also demonstrates one of the major advantages of WHAM over umbrella sampling techniques. The method also provides an analysis of the statistical accuracy of the potential of mean force as well as a guide to the most efficient use of additional simulations to minimize errors. © 1995 John Wiley \u0026 Sons, Inc.","downloadable_attachments":[{"id":50547766,"asset_id":2771122,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":2268306,"first_name":"shankar","last_name":"kumar","domain_name":"independent","page_name":"kumarshankar","display_name":"shankar kumar","profile_url":"https://independent.academia.edu/kumarshankar?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_6096566" data-work_id="6096566" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/6096566/A_protocol_for_Agrobacterium_mediated_transformation_of_Brachypodium_distachyon_community_standard_line_Bd21">A protocol for Agrobacterium-mediated transformation of Brachypodium distachyon community standard line Bd21</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/6096566" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text 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$(".js-view-count[data-work-id=6096566]").text(description); $(".js-view-count-work_6096566").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_6096566").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="6096566"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">82</a>  </div><span class="InlineList-item-text u-textTruncate u-pl10x"><a class="InlineList-item-text" data-has-card-for-ri="140" href="https://www.academia.edu/Documents/in/Pharmacology">Pharmacology</a>, <script data-card-contents-for-ri="140" type="text/json">{"id":140,"name":"Pharmacology","url":"https://www.academia.edu/Documents/in/Pharmacology?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="145" href="https://www.academia.edu/Documents/in/Biochemistry">Biochemistry</a>, <script data-card-contents-for-ri="145" type="text/json">{"id":145,"name":"Biochemistry","url":"https://www.academia.edu/Documents/in/Biochemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="146" href="https://www.academia.edu/Documents/in/Bioinformatics">Bioinformatics</a>, <script data-card-contents-for-ri="146" type="text/json">{"id":146,"name":"Bioinformatics","url":"https://www.academia.edu/Documents/in/Bioinformatics?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="154" href="https://www.academia.edu/Documents/in/Endocrinology">Endocrinology</a><script data-card-contents-for-ri="154" type="text/json">{"id":154,"name":"Endocrinology","url":"https://www.academia.edu/Documents/in/Endocrinology?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=6096566]'), work: {"id":6096566,"title":"A protocol for Agrobacterium-mediated transformation of Brachypodium distachyon community standard line Bd21","created_at":"2014-02-16T10:16:56.272-08:00","url":"https://www.academia.edu/6096566/A_protocol_for_Agrobacterium_mediated_transformation_of_Brachypodium_distachyon_community_standard_line_Bd21?f_ri=528","dom_id":"work_6096566","summary":null,"downloadable_attachments":[{"id":49020940,"asset_id":6096566,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":9203124,"first_name":"Silvia","last_name":"Alves","domain_name":"independent","page_name":"SilviaAlves2","display_name":"Silvia Alves","profile_url":"https://independent.academia.edu/SilviaAlves2?f_ri=528","photo":"https://0.academia-photos.com/9203124/12851816/14253532/s65_silvia.alves.jpg"}],"research_interests":[{"id":140,"name":"Pharmacology","url":"https://www.academia.edu/Documents/in/Pharmacology?f_ri=528","nofollow":false},{"id":145,"name":"Biochemistry","url":"https://www.academia.edu/Documents/in/Biochemistry?f_ri=528","nofollow":false},{"id":146,"name":"Bioinformatics","url":"https://www.academia.edu/Documents/in/Bioinformatics?f_ri=528","nofollow":false},{"id":154,"name":"Endocrinology","url":"https://www.academia.edu/Documents/in/Endocrinology?f_ri=528","nofollow":false},{"id":155,"name":"Evolutionary Biology","url":"https://www.academia.edu/Documents/in/Evolutionary_Biology?f_ri=528"},{"id":156,"name":"Genetics","url":"https://www.academia.edu/Documents/in/Genetics?f_ri=528"},{"id":158,"name":"Marine 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class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_27117331" data-work_id="27117331" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/27117331/NMR_and_computational_studies_on_tautomerism_of_3_hydroxy_2_2_thienylcarbonyl_cyclohex_2_en_1_one">NMR and computational studies on tautomerism of 3-hydroxy-2-(2-thienylcarbonyl)cyclohex-2-en-1-one</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">We report the first experimental study of the tautomerism of a 2-acylcyclohexane-1,3-dione. In theoretical calculations, monoenols showed the lowest energy. The endocyclic enol is the isomer in higher proportion. g r a p h i c a l a b s t... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_27117331" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">We report the first experimental study of the tautomerism of a 2-acylcyclohexane-1,3-dione. In theoretical calculations, monoenols showed the lowest energy. The endocyclic enol is the isomer in higher proportion. g r a p h i c a l a b s t r a c t a b s t r a c t The tautomeric system of 3-hydroxy-2-(2-thienylcarbonyl)cyclohex-2-en-1-one 1 has been investigated by NMR spectroscopy between 224 and 298 K. At all temperatures an endocyclic enol tautomer was the major isomer; however, at low temperatures two other enol isomers were found. Conformational search of the potential energy surfaces of all tautomers of cyclohexenone 1 was also carried out. Extensive calculations were performed for two triketones and four cis-endocyclic double bond enol tautomers with the lowest energies. Syntheses of 3-methoxy-2-(2-thienylcarbonyl)cyclohex-2-en-1-one 2 and 2-benzoyl-3-hydroxycyclohex-2-en-1-one 3 were carried out to analyze the features of thienyl group rotation and structural differences with a symmetrical substituent, respectively.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/27117331" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="0a6dbc6e07979b2879abd0d60ce0ab89" rel="nofollow" data-download="{"attachment_id":47367875,"asset_id":27117331,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/47367875/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="34669592" href="https://cinco-itesm.academia.edu/GuillermoChans">Guillermo Chans</a><script data-card-contents-for-user="34669592" type="text/json">{"id":34669592,"first_name":"Guillermo","last_name":"Chans","domain_name":"cinco-itesm","page_name":"GuillermoChans","display_name":"Guillermo Chans","profile_url":"https://cinco-itesm.academia.edu/GuillermoChans?f_ri=528","photo":"https://0.academia-photos.com/34669592/12887424/14720228/s65_guillermo.chans.jpg"}</script></span></span></li><li class="js-paper-rank-work_27117331 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="27117331"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 27117331, container: ".js-paper-rank-work_27117331", }); 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$(".js-view-count[data-work-id=27117331]").text(description); $(".js-view-count-work_27117331").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_27117331").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="27117331"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">4</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a>, <script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="531" href="https://www.academia.edu/Documents/in/Organic_Chemistry">Organic Chemistry</a>, <script data-card-contents-for-ri="531" type="text/json">{"id":531,"name":"Organic Chemistry","url":"https://www.academia.edu/Documents/in/Organic_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="532" href="https://www.academia.edu/Documents/in/Physical_Chemistry">Physical Chemistry</a>, <script data-card-contents-for-ri="532" type="text/json">{"id":532,"name":"Physical Chemistry","url":"https://www.academia.edu/Documents/in/Physical_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="12134" href="https://www.academia.edu/Documents/in/NMR_Spectroscopy">NMR Spectroscopy</a><script data-card-contents-for-ri="12134" type="text/json">{"id":12134,"name":"NMR Spectroscopy","url":"https://www.academia.edu/Documents/in/NMR_Spectroscopy?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=27117331]'), work: {"id":27117331,"title":"NMR and computational studies on tautomerism of 3-hydroxy-2-(2-thienylcarbonyl)cyclohex-2-en-1-one","created_at":"2016-07-19T21:13:47.743-07:00","url":"https://www.academia.edu/27117331/NMR_and_computational_studies_on_tautomerism_of_3_hydroxy_2_2_thienylcarbonyl_cyclohex_2_en_1_one?f_ri=528","dom_id":"work_27117331","summary":"We report the first experimental study of the tautomerism of a 2-acylcyclohexane-1,3-dione. In theoretical calculations, monoenols showed the lowest energy. The endocyclic enol is the isomer in higher proportion. g r a p h i c a l a b s t r a c t a b s t r a c t The tautomeric system of 3-hydroxy-2-(2-thienylcarbonyl)cyclohex-2-en-1-one 1 has been investigated by NMR spectroscopy between 224 and 298 K. At all temperatures an endocyclic enol tautomer was the major isomer; however, at low temperatures two other enol isomers were found. Conformational search of the potential energy surfaces of all tautomers of cyclohexenone 1 was also carried out. Extensive calculations were performed for two triketones and four cis-endocyclic double bond enol tautomers with the lowest energies. Syntheses of 3-methoxy-2-(2-thienylcarbonyl)cyclohex-2-en-1-one 2 and 2-benzoyl-3-hydroxycyclohex-2-en-1-one 3 were carried out to analyze the features of thienyl group rotation and structural differences with a symmetrical substituent, respectively.","downloadable_attachments":[{"id":47367875,"asset_id":27117331,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":34669592,"first_name":"Guillermo","last_name":"Chans","domain_name":"cinco-itesm","page_name":"GuillermoChans","display_name":"Guillermo Chans","profile_url":"https://cinco-itesm.academia.edu/GuillermoChans?f_ri=528","photo":"https://0.academia-photos.com/34669592/12887424/14720228/s65_guillermo.chans.jpg"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":531,"name":"Organic Chemistry","url":"https://www.academia.edu/Documents/in/Organic_Chemistry?f_ri=528","nofollow":false},{"id":532,"name":"Physical Chemistry","url":"https://www.academia.edu/Documents/in/Physical_Chemistry?f_ri=528","nofollow":false},{"id":12134,"name":"NMR Spectroscopy","url":"https://www.academia.edu/Documents/in/NMR_Spectroscopy?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_38892910 coauthored" data-work_id="38892910" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/38892910/Interplay_of_Electronic_Cooperativity_and_Exchange_Coupling_in_Regulating_the_Reactivity_of_Diiron_IV_oxo_Complexes_towards_C_H_and_O_H_Bond_Activation">Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond Activation</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">Activationo fi nert CÀHb onds such as those of methane are extremely challenging for chemists but in nature, the soluble methane monooxygenase (sMMO) enzyme readily oxidizes methane to methanol by using adiir-on(IV) species. This has... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_38892910" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Activationo fi nert CÀHb onds such as those of methane are extremely challenging for chemists but in nature, the soluble methane monooxygenase (sMMO) enzyme readily oxidizes methane to methanol by using adiir-on(IV) species. This has prompted chemists to look for similar model systems. Recently,a(m-oxo)bis(m-carboxamido)diir-on(IV) ([Fe IV 2 O(L) 2 ] 2 + L = N,N-bis-(3',5'-dimethyl-4'-methoxy-pyridyl-2'-methyl)-N'-acetyl-1,2-diaminoethane) complex has been generated by bulk electrolysis and this species activates inert CÀHb ondsa lmost1 000 times faster than mono-nuclear Fe IV =Os peciesa nd at the same time selectively activates OÀHb onds of alcohols. The very high reactivity and selectivity of this speciesi sp uzzlinga nd herein we use extensive DFT calculations to shed light on this aspect. We have studied the electronic and spectralf eatures of diiron {Fe III-m(O)-Fe III } + 2 (complex I), {Fe III-m(O)-Fe IV } + 3 (II), and {Fe IV-m(O)-Fe IV } + 4 (III)c omplexes. Strong antiferromagnetic coupling between the Fe centers leads to spin-coupled S = 0, S = 3/2, and S = 0g round state for species I-III respectively. The mechanistic study of the CÀHa nd OÀHb ond activation reveals am ultistater eactivity scenario where CÀHb ond activation is found to occur through the S = 4s pin-coupled state corresponding to the high-spin state of individual Fe IV centers.T he OÀHb ond activation on the other hand, occurs through the S = 2s pin-coupled state corresponding to an intermediate state of individual Fe IV centers. Molecular orbital analysisr eveals s-p/p-p channels for the reactivity.T he nature of the magnetic exchange interaction is found to be switched during the course of the reactiona nd this offers lower energy pathways. Significant electronic cooperativity between two metal centers during the course of the reaction has been witnessed and this uncovers the reason behind the efficiency and selectivity observed. The catalyst is found to prudently choose the desired spin states based on the natureo ft he substrate to effect the catalytic transformations. These findings suggestt hat the presence of such factors play ar ole in the reactivity of dinuclear metalloenzymes such as sMMO.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/38892910" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="9973d484e64d85bca7f4912d77bc4c58" rel="nofollow" data-download="{"attachment_id":58991113,"asset_id":38892910,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/58991113/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="30501156" href="https://ugirona.academia.edu/MursaleemAnsari">Dr. Mursaleem Ansari</a><script data-card-contents-for-user="30501156" type="text/json">{"id":30501156,"first_name":"Dr. Mursaleem","last_name":"Ansari","domain_name":"ugirona","page_name":"MursaleemAnsari","display_name":"Dr. Mursaleem Ansari","profile_url":"https://ugirona.academia.edu/MursaleemAnsari?f_ri=528","photo":"https://0.academia-photos.com/30501156/9231197/10291974/s65_mursaleem.ansari.jpg_oh_4f16240714fee2f0b9c3c521c2768de9_oe_55c82640___gda___1442841447_2bf7436ca0628c01accfba330bb27df2"}</script></span></span><span class="u-displayInlineBlock InlineList-item-text"> and <span class="u-textDecorationUnderline u-clickable InlineList-item-text js-work-more-authors-38892910">+1</span><div class="hidden js-additional-users-38892910"><div><span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a href="https://independent.academia.edu/AsmitaSingha1">Asmita Singha</a></span></div></div></span><script>(function(){ var popoverSettings = { el: $('.js-work-more-authors-38892910'), placement: 'bottom', hide_delay: 200, html: true, content: function(){ return $('.js-additional-users-38892910').html(); 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container.find('.percentile-widget').removeClass('hidden'); }); });</script></li><li class="js-view-count-work_38892910 InlineList-item InlineList-item--bordered hidden"><div><span><span class="js-view-count view-count u-mr2x" data-work-id="38892910"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 38892910; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=38892910]").text(description); $(".js-view-count-work_38892910").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_38892910").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="38892910"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i></div><span class="InlineList-item-text u-textTruncate u-pl6x"><a class="InlineList-item-text" data-has-card-for-ri="528" href="https://www.academia.edu/Documents/in/Computational_Chemistry">Computational Chemistry</a><script data-card-contents-for-ri="528" type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (false) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=38892910]'), work: {"id":38892910,"title":"Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond Activation","created_at":"2019-04-22T08:00:52.549-07:00","url":"https://www.academia.edu/38892910/Interplay_of_Electronic_Cooperativity_and_Exchange_Coupling_in_Regulating_the_Reactivity_of_Diiron_IV_oxo_Complexes_towards_C_H_and_O_H_Bond_Activation?f_ri=528","dom_id":"work_38892910","summary":"Activationo fi nert CÀHb onds such as those of methane are extremely challenging for chemists but in nature, the soluble methane monooxygenase (sMMO) enzyme readily oxidizes methane to methanol by using adiir-on(IV) species. This has prompted chemists to look for similar model systems. Recently,a(m-oxo)bis(m-carboxamido)diir-on(IV) ([Fe IV 2 O(L) 2 ] 2 + L = N,N-bis-(3',5'-dimethyl-4'-methoxy-pyridyl-2'-methyl)-N'-acetyl-1,2-diaminoethane) complex has been generated by bulk electrolysis and this species activates inert CÀHb ondsa lmost1 000 times faster than mono-nuclear Fe IV =Os peciesa nd at the same time selectively activates OÀHb onds of alcohols. The very high reactivity and selectivity of this speciesi sp uzzlinga nd herein we use extensive DFT calculations to shed light on this aspect. We have studied the electronic and spectralf eatures of diiron {Fe III-m(O)-Fe III } + 2 (complex I), {Fe III-m(O)-Fe IV } + 3 (II), and {Fe IV-m(O)-Fe IV } + 4 (III)c omplexes. Strong antiferromagnetic coupling between the Fe centers leads to spin-coupled S = 0, S = 3/2, and S = 0g round state for species I-III respectively. The mechanistic study of the CÀHa nd OÀHb ond activation reveals am ultistater eactivity scenario where CÀHb ond activation is found to occur through the S = 4s pin-coupled state corresponding to the high-spin state of individual Fe IV centers.T he OÀHb ond activation on the other hand, occurs through the S = 2s pin-coupled state corresponding to an intermediate state of individual Fe IV centers. Molecular orbital analysisr eveals s-p/p-p channels for the reactivity.T he nature of the magnetic exchange interaction is found to be switched during the course of the reactiona nd this offers lower energy pathways. Significant electronic cooperativity between two metal centers during the course of the reaction has been witnessed and this uncovers the reason behind the efficiency and selectivity observed. The catalyst is found to prudently choose the desired spin states based on the natureo ft he substrate to effect the catalytic transformations. These findings suggestt hat the presence of such factors play ar ole in the reactivity of dinuclear metalloenzymes such as sMMO.","downloadable_attachments":[{"id":58991113,"asset_id":38892910,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":30501156,"first_name":"Dr. Mursaleem","last_name":"Ansari","domain_name":"ugirona","page_name":"MursaleemAnsari","display_name":"Dr. Mursaleem Ansari","profile_url":"https://ugirona.academia.edu/MursaleemAnsari?f_ri=528","photo":"https://0.academia-photos.com/30501156/9231197/10291974/s65_mursaleem.ansari.jpg_oh_4f16240714fee2f0b9c3c521c2768de9_oe_55c82640___gda___1442841447_2bf7436ca0628c01accfba330bb27df2"},{"id":170447558,"first_name":"Asmita","last_name":"Singha","domain_name":"independent","page_name":"AsmitaSingha1","display_name":"Asmita Singha","profile_url":"https://independent.academia.edu/AsmitaSingha1?f_ri=528","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":528,"name":"Computational 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})();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_2588610" data-work_id="2588610" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/2588610/Incidence_Energy_of_a_Graph">Incidence Energy of a Graph</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The energy of a graph is the sum of the singular values of its adjacency matrix. We define incidence energy of the graph G, denoted by IE(G), as the sum of the singular values of its incidence matrix. We are interested to find the... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_2588610" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The energy of a graph is the sum of the singular values of its  adjacency matrix. We define incidence energy of the graph G, denoted by IE(G), as the sum of the singular values of its incidence matrix. We are interested to find the relation between the energy and the incidence energy of graphs. For any graph G we obtain a bipartite graph bG whose energy is the double of the incidence energy of G. Moreover we find some similar upper and lower bounds of energy for incidence energy. Finally we show that for any proper subgraph H of the graph G, IE(G) > IE(H).</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/2588610" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="004118e075d8709975fcd339350493fb" rel="nofollow" data-download="{"attachment_id":31114254,"asset_id":2588610,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/31114254/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="3339316" href="https://dmolnar.academia.edu/MohammadrezaJooyandeh">Mohammadreza Jooyandeh</a><script data-card-contents-for-user="3339316" type="text/json">{"id":3339316,"first_name":"Mohammadreza","last_name":"Jooyandeh","domain_name":"dmolnar","page_name":"MohammadrezaJooyandeh","display_name":"Mohammadreza Jooyandeh","profile_url":"https://dmolnar.academia.edu/MohammadrezaJooyandeh?f_ri=528","photo":"https://0.academia-photos.com/3339316/1118398/72364871/s65_mohammadreza.jooyandeh.jpg"}</script></span></span></li><li class="js-paper-rank-work_2588610 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="2588610"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 2588610, container: ".js-paper-rank-work_2588610", }); 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We define incidence energy of the graph G, denoted by IE(G), as the sum of the singular values of its incidence matrix. We are interested to find the relation between the energy and the incidence energy of graphs. For any graph G we obtain a bipartite graph bG whose energy is the double of the incidence energy of G. Moreover we find some similar upper and lower bounds of energy for incidence energy. Finally we show that for any proper subgraph H of the graph G, IE(G) \u003e IE(H).","downloadable_attachments":[{"id":31114254,"asset_id":2588610,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":3339316,"first_name":"Mohammadreza","last_name":"Jooyandeh","domain_name":"dmolnar","page_name":"MohammadrezaJooyandeh","display_name":"Mohammadreza Jooyandeh","profile_url":"https://dmolnar.academia.edu/MohammadrezaJooyandeh?f_ri=528","photo":"https://0.academia-photos.com/3339316/1118398/72364871/s65_mohammadreza.jooyandeh.jpg"}],"research_interests":[{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false},{"id":2616,"name":"Graph Theory","url":"https://www.academia.edu/Documents/in/Graph_Theory?f_ri=528","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_49889720" data-work_id="49889720" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/49889720/Research_Front_Essay_Forensic_Chemistry">Research Front Essay: Forensic Chemistry</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">The author discusses the benefits for forensic science from greater engagement with basic and other applied areas of chemistry and gives examples of how his organization, the Australian Federal Police, have partnered with academia and... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_49889720" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">The author discusses the benefits for forensic science from greater engagement with basic and other applied areas of chemistry and gives examples of how his organization, the Australian Federal Police, have partnered with academia and others to promote the use of chemistry in areas of trace evidence, illicit drugs, fingerprint detection, and explosives.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/49889720" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="c225161ff1418ea82cf0dc3db6b7394e" rel="nofollow" data-download="{"attachment_id":68079482,"asset_id":49889720,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/68079482/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="33041810" href="https://independent.academia.edu/JamesRobertson26">James Robertson</a><script data-card-contents-for-user="33041810" 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type="text/json">{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="530" href="https://www.academia.edu/Documents/in/Inorganic_Chemistry">Inorganic Chemistry</a>, <script data-card-contents-for-ri="530" type="text/json">{"id":530,"name":"Inorganic Chemistry","url":"https://www.academia.edu/Documents/in/Inorganic_Chemistry?f_ri=528","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="1177" href="https://www.academia.edu/Documents/in/Crystallography">Crystallography</a><script data-card-contents-for-ri="1177" type="text/json">{"id":1177,"name":"Crystallography","url":"https://www.academia.edu/Documents/in/Crystallography?f_ri=528","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=49889720]'), work: 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It could be proved that the predictive... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_4169388" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">In this paper, we associate an applicability domain (AD) of QSAR/QSPR models with the area in the input (descriptor) space in which the density of training data points exceeds a certain threshold. It could be proved that the predictive performance of the models (built on the training set) is larger for the test compounds inside the high density area, than for those outside this area. Instead of searching a decision surface separating high and low density areas in the input space, the one-class classification 1-SVM approach looks for a hyperplane in the associated feature space. Unlike other reported in the literature AD definitions, this approach: (i) is purely “data-based”, i.e. it assigns the same AD to all models built on the same training set, (ii) provides results that depend only on the initial descriptors pool generated for the training set, (iii) can be used for the huge number of descriptors, as well as in the framework of structured kernel-based approaches, e.g., chemical graph kernels. The developed approach has been applied to improve the performance of QSPR models for stability constants of the complexes of organic ligands with alkaline-earth metals in water.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/4169388" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="e63a2cbd1bd7a50ff3bf8882fd3a670d" rel="nofollow" data-download="{"attachment_id":32113637,"asset_id":4169388,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/32113637/download_file?st=MTczMjczMjEwNiw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="5040368" href="https://moscowstate.academia.edu/IgorBaskin">Igor Baskin</a><script data-card-contents-for-user="5040368" type="text/json">{"id":5040368,"first_name":"Igor","last_name":"Baskin","domain_name":"moscowstate","page_name":"IgorBaskin","display_name":"Igor Baskin","profile_url":"https://moscowstate.academia.edu/IgorBaskin?f_ri=528","photo":"https://0.academia-photos.com/5040368/2194133/18479622/s65_igor.baskin.jpg"}</script></span></span></li><li class="js-paper-rank-work_4169388 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="4169388"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 4169388, container: ".js-paper-rank-work_4169388", }); 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href="https://www.academia.edu/24978335/Structural_Characterization_of_Anion_Calcium_Humate_Complexes_in_Phosphate_based_Fertilizers">Structural Characterization of Anion-Calcium-Humate Complexes in Phosphate-based Fertilizers</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/24978335" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="b4e15543602273b82dfd3bcd2f16f9aa" rel="nofollow" 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