Search results for: TD-DFT

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TD-DFT</title> <meta name="description" content="Search results for: TD-DFT"> <meta name="keywords" content="TD-DFT"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block d-lg-none navbar-toggler ml-auto" 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class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="TD-DFT"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 4</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: TD-DFT</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">4</span> AI Predictive Modeling of Excited State Dynamics in OPV Materials</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Pranav%20Gunhal.">Pranav Gunhal.</a>, <a href="https://publications.waset.org/abstracts/search?q=Krish%20Jhurani"> Krish Jhurani</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials鈥攁 pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=transformer%20neural%20networks" title="transformer neural networks">transformer neural networks</a>, <a href="https://publications.waset.org/abstracts/search?q=organic%20photovoltaic%20materials" title=" organic photovoltaic materials"> organic photovoltaic materials</a>, <a href="https://publications.waset.org/abstracts/search?q=excited%20state%20dynamics" title=" excited state dynamics"> excited state dynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=time-dependent%20density%20functional%20theory" title=" time-dependent density functional theory"> time-dependent density functional theory</a>, <a href="https://publications.waset.org/abstracts/search?q=predictive%20modeling" title=" predictive modeling"> predictive modeling</a> </p> <a href="https://publications.waset.org/abstracts/168030/ai-predictive-modeling-of-excited-state-dynamics-in-opv-materials" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/168030.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">118</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">3</span> Time-Dependent Density Functional Theory of an Oscillating Electron Density around a Nanoparticle</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Nilay%20K.%20Doshi">Nilay K. Doshi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A theoretical probe describing the excited energy states of the electron density surrounding a nanoparticle (NP) is presented. An electromagnetic (EM) wave interacts with a NP much smaller than the incident wavelength. The plasmon that oscillates locally around the NP comprises of excited conduction electrons. The system is based on the Jellium model of a cluster of metal atoms. Hohenberg-Kohn (HK) equations and the variational Kohn-Sham (SK) scheme have been used to obtain the NP electron density in the ground state. Furthermore, a time-dependent density functional (TDDFT) theory is used to treat the excited states in a density functional theory (DFT) framework. The non-interacting fermionic kinetic energy is shown to be a functional of the electron density. The time dependent potential is written as the sum of the nucleic potential and the incoming EM field. This view of the quantum oscillation of the electron density is a part of the localized surface plasmon resonance. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electron%20density" title="electron density">electron density</a>, <a href="https://publications.waset.org/abstracts/search?q=energy" title=" energy"> energy</a>, <a href="https://publications.waset.org/abstracts/search?q=electromagnetic" title=" electromagnetic"> electromagnetic</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=TDDFT" title=" TDDFT"> TDDFT</a>, <a href="https://publications.waset.org/abstracts/search?q=plasmon" title=" plasmon"> plasmon</a>, <a href="https://publications.waset.org/abstracts/search?q=resonance" title=" resonance"> resonance</a> </p> <a href="https://publications.waset.org/abstracts/39255/time-dependent-density-functional-theory-of-an-oscillating-electron-density-around-a-nanoparticle" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/39255.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">332</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">2</span> The Effects of Oxygen Partial Pressure to the Anti-Corrosion Layer in the Liquid Metal Coolant: A Density Functional Theory Simulation</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Rui%20Tu">Rui Tu</a>, <a href="https://publications.waset.org/abstracts/search?q=Yakui%20Bai"> Yakui Bai</a>, <a href="https://publications.waset.org/abstracts/search?q=Huailin%20Li"> Huailin Li </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The lead-bismuth eutectic (LBE) alloy is a promising candidate of coolant in the fast neutron reactors and accelerator-driven systems (ADS) because of its good properties, such as low melting point, high neutron yields and high thermal conductivity. Although the corrosion of the structure materials caused by the liquid metal (LM) coolant is a challenge to the safe operating of a lead-bismuth eutectic nuclear reactor. Thermodynamic theories, experiential formulas and experimental data can be used for explaining the maintenance of the protective oxide layers on stainless steels under satisfaction oxygen concentration, but the atomic scale insights of such anti-corrosion mechanisms are little known. In the present work, the first-principles calculations are carried out to study the effects of oxygen partial pressure on the formation energies of the liquid metal coolant relevant impurity defects in the anti-corrosion oxide films on the surfaces of the structure materials. These approaches reveal the microscope mechanisms of the corrosion of the structure materials, especially for the influences from the oxygen partial pressure. The results are helpful for identifying a crucial oxygen concentration for corrosion control, which can ensure the systems to be operated safely under certain temperatures. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=oxygen%20partial%20pressure" title="oxygen partial pressure">oxygen partial pressure</a>, <a href="https://publications.waset.org/abstracts/search?q=liquid%20metal%20coolant" title=" liquid metal coolant"> liquid metal coolant</a>, <a href="https://publications.waset.org/abstracts/search?q=TDDFT" title=" TDDFT"> TDDFT</a>, <a href="https://publications.waset.org/abstracts/search?q=anti-corrosion%20layer" title=" anti-corrosion layer"> anti-corrosion layer</a>, <a href="https://publications.waset.org/abstracts/search?q=formation%20energy" title=" formation energy"> formation energy</a> </p> <a href="https://publications.waset.org/abstracts/106626/the-effects-of-oxygen-partial-pressure-to-the-anti-corrosion-layer-in-the-liquid-metal-coolant-a-density-functional-theory-simulation" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/106626.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">131</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1</span> Ab-initio Calculations on the Mechanism of Action of Platinum and Ruthenium Complexes in Phototherapy</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Eslam%20Dabbish">Eslam Dabbish</a>, <a href="https://publications.waset.org/abstracts/search?q=Fortuna%20Ponte"> Fortuna Ponte</a>, <a href="https://publications.waset.org/abstracts/search?q=Stefano%20Scoditti"> Stefano Scoditti</a>, <a href="https://publications.waset.org/abstracts/search?q=Emilia%20Sicilia"> Emilia Sicilia</a>, <a href="https://publications.waset.org/abstracts/search?q=Gloria%20Mazzone"> Gloria Mazzone</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The medical techniques based on the use of light for activating the drug are occupying a prominent place in the cancer treatment due to their selectivity that contributes to reduce undesirable side effects of conventional chemotherapy. Among these therapeutic treatments, photodynamic therapy (PDT) and photoactivated chemotherapy (PACT) are emerging as complementary approaches for selective destruction of neoplastic tissue through direct cellular damage. Both techniques rely on the employment of a molecule, photosensitizer (PS), able to absorb within the so-called therapeutic window. Thus, the exposure to light of otherwise inert molecules promotes the population of excited states of the drug, that in PDT are able to produce the cytotoxic species, such as 1O2 and other ROS, in PACT can be responsible of the active species release or formation. Following the success of cisplatin in conventional treatments, many other transition metal complexes were explored as anticancer agents for applications in different medical approaches, including PDT and PACT, in order to improve their chemical, biological and photophysical properties. In this field, several crucial characteristics of candidate PSs can be accurately predicted from first principle calculations, especially in the framework of density functional theory and its time-dependent formulation, contributing to the understanding of the entire photochemical pathways involved which can ultimately help in improving the efficiency of a drug. A brief overview of the outcomes on some platinum and ruthenium-based PSs proposed for the application in the two phototherapies will be provided. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=TDDFT" title="TDDFT">TDDFT</a>, <a href="https://publications.waset.org/abstracts/search?q=metal%20complexes" title=" metal complexes"> metal complexes</a>, <a href="https://publications.waset.org/abstracts/search?q=PACT" title=" PACT"> PACT</a>, <a href="https://publications.waset.org/abstracts/search?q=PDT" title=" PDT"> PDT</a> </p> <a href="https://publications.waset.org/abstracts/152251/ab-initio-calculations-on-the-mechanism-of-action-of-platinum-and-ruthenium-complexes-in-phototherapy" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/152251.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">103</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Account <li><a href="https://waset.org/profile">My Account</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Explore <li><a href="https://waset.org/disciplines">Disciplines</a></li> <li><a href="https://waset.org/conferences">Conferences</a></li> <li><a href="https://waset.org/conference-programs">Conference Program</a></li> <li><a href="https://waset.org/committees">Committees</a></li> <li><a href="https://publications.waset.org">Publications</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Research <li><a href="https://publications.waset.org/abstracts">Abstracts</a></li> <li><a href="https://publications.waset.org">Periodicals</a></li> <li><a href="https://publications.waset.org/archive">Archive</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Open Science <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Philosophy.pdf">Open Science Philosophy</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Award.pdf">Open Science Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Society-Open-Science-and-Open-Innovation.pdf">Open Innovation</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Postdoctoral-Fellowship-Award.pdf">Postdoctoral Fellowship Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Scholarly-Research-Review.pdf">Scholarly Research Review</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Support <li><a href="https://waset.org/page/support">Support</a></li> <li><a href="https://waset.org/profile/messages/create">Contact Us</a></li> <li><a href="https://waset.org/profile/messages/create">Report Abuse</a></li> </ul> </div> </div> </div> </div> </div> <div class="container text-center"> <hr style="margin-top:0;margin-bottom:.3rem;"> <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank" class="text-muted small">Creative Commons Attribution 4.0 International License</a> <div id="copy" class="mt-2">© 2024 World Academy of Science, Engineering and Technology</div> </div> </footer> <a href="javascript:" id="return-to-top"><i class="fas fa-arrow-up"></i></a> <div class="modal" id="modal-template"> <div class="modal-dialog"> <div class="modal-content"> <div class="row m-0 mt-1"> <div class="col-md-12"> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span></button> </div> </div> <div class="modal-body"></div> </div> </div> </div> <script src="https://cdn.waset.org/static/plugins/jquery-3.3.1.min.js"></script> <script src="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/js/bootstrap.bundle.min.js"></script> <script src="https://cdn.waset.org/static/js/site.js?v=150220211556"></script> <script> jQuery(document).ready(function() { /*jQuery.get("https://publications.waset.org/xhr/user-menu", function (response) { jQuery('#mainNavMenu').append(response); });*/ jQuery.get({ url: "https://publications.waset.org/xhr/user-menu", cache: false }).then(function(response){ jQuery('#mainNavMenu').append(response); }); }); </script> </body> </html>

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Search results for: TD-DFT