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Kohn</title> <meta name="description" content="Search results for: B. Kohn"> <meta name="keywords" content="B. Kohn"> <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" type="button" data-toggle="collapse" data-target="#navbarMenu" aria-controls="navbarMenu" aria-expanded="false" aria-label="Toggle navigation"> <span class="navbar-toggler-icon"></span> </button> <div class="w-100"> <div class="d-none d-lg-flex flex-row-reverse"> <form method="get" action="https://waset.org/search" class="form-inline my-2 my-lg-0"> <input class="form-control mr-sm-2" type="search" placeholder="Search Conferences" value="B. 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Kohn"> <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> 8</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: B. Kohn</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">8</span> A Non-Iterative Shape Reconstruction of an Interface from Boundary Measurement</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mourad%20Hrizi">Mourad Hrizi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we study the inverse problem of reconstructing an interior interface D appearing in the elliptic partial differential equation: Δu+χ(D)u=0 from the knowledge of the boundary measurements. This problem arises from a semiconductor transistor model. We propose a new shape reconstruction procedure that is based on the Kohn-Vogelius formulation and the topological sensitivity method. The inverse problem is formulated as a topology optimization one. A topological sensitivity analysis is derived from a function. The unknown subdomain D is reconstructed using a level-set curve of the topological gradient. Finally, we give several examples to show the viability of our proposed method. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=inverse%20problem" title="inverse problem">inverse problem</a>, <a href="https://publications.waset.org/abstracts/search?q=topological%20optimization" title=" topological optimization"> topological optimization</a>, <a href="https://publications.waset.org/abstracts/search?q=topological%20gradient" title=" topological gradient"> topological gradient</a>, <a href="https://publications.waset.org/abstracts/search?q=Kohn-Vogelius%20formulation" title=" Kohn-Vogelius formulation"> Kohn-Vogelius formulation</a> </p> <a href="https://publications.waset.org/abstracts/69000/a-non-iterative-shape-reconstruction-of-an-interface-from-boundary-measurement" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/69000.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">253</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">7</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">342</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">6</span> Topological Sensitivity Analysis for Reconstruction of the Inverse Source Problem from Boundary Measurement</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Maatoug%20Hassine">Maatoug Hassine</a>, <a href="https://publications.waset.org/abstracts/search?q=Mourad%20Hrizi"> Mourad Hrizi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we consider a geometric inverse source problem for the heat equation with Dirichlet and Neumann boundary data. We will reconstruct the exact form of the unknown source term from additional boundary conditions. Our motivation is to detect the location, the size and the shape of source support. We present a one-shot algorithm based on the Kohn-Vogelius formulation and the topological gradient method. The geometric inverse source problem is formulated as a topology optimization one. A topological sensitivity analysis is derived from a source function. Then, we present a non-iterative numerical method for the geometric reconstruction of the source term with unknown support using a level curve of the topological gradient. Finally, we give several examples to show the viability of our presented method. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=geometric%20inverse%20source%20problem" title="geometric inverse source problem">geometric inverse source problem</a>, <a href="https://publications.waset.org/abstracts/search?q=heat%20equation" title=" heat equation"> heat equation</a>, <a href="https://publications.waset.org/abstracts/search?q=topological%20optimization" title=" topological optimization"> topological optimization</a>, <a href="https://publications.waset.org/abstracts/search?q=topological%20sensitivity" title=" topological sensitivity"> topological sensitivity</a>, <a href="https://publications.waset.org/abstracts/search?q=Kohn-Vogelius%20formulation" title=" Kohn-Vogelius formulation"> Kohn-Vogelius formulation</a> </p> <a href="https://publications.waset.org/abstracts/58295/topological-sensitivity-analysis-for-reconstruction-of-the-inverse-source-problem-from-boundary-measurement" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/58295.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">311</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">5</span> Temperature Dependent Interaction Energies among X (=Ru, Rh) Impurities in Pd-Rich PdX Alloys</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Asato">M. Asato</a>, <a href="https://publications.waset.org/abstracts/search?q=C.%20Liu"> C. Liu</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Fujima"> N. Fujima</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Hoshino"> T. Hoshino</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Chen"> Y. Chen</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Mohri"> T. Mohri</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We study the temperature dependence of the interaction energies (IEs) of X (=Ru, Rh) impurities in Pd, due to the Fermi-Dirac (FD) distribution and the thermal vibration effect by the Debye-Grüneisen model. The <em>n</em>-body (<em>n</em>=2~4) IEs among X impurities in Pd, being used to calculate the internal energies in the free energies of the Pd-rich PdX alloys, are determined uniquely and successively from the lower-order to higher-order, by the full-potential Korringa-Kohn-Rostoker Green’s function method (FPKKR), combined with the generalized gradient approximation in the density functional theory. We found that the temperature dependence of IEs due to the FD distribution, being usually neglected, is very important to reproduce the X-concentration dependence of the observed solvus temperatures of the Pd-rich PdX (X=Ru, Rh) alloys. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=full-potential%20KKR-green%E2%80%99s%20function%20method" title="full-potential KKR-green’s function method">full-potential KKR-green’s function method</a>, <a href="https://publications.waset.org/abstracts/search?q=Fermi-Dirac%20distribution" title=" Fermi-Dirac distribution"> Fermi-Dirac distribution</a>, <a href="https://publications.waset.org/abstracts/search?q=GGA" title=" GGA"> GGA</a>, <a href="https://publications.waset.org/abstracts/search?q=phase%20diagram%20of%20Pd-rich%20PdX%20%28X%3DRu" title=" phase diagram of Pd-rich PdX (X=Ru"> phase diagram of Pd-rich PdX (X=Ru</a>, <a href="https://publications.waset.org/abstracts/search?q=Rh%29%20alloys" title="Rh) alloys">Rh) alloys</a>, <a href="https://publications.waset.org/abstracts/search?q=thermal%20vibration%20effect" title=" thermal vibration effect"> thermal vibration effect</a> </p> <a href="https://publications.waset.org/abstracts/88145/temperature-dependent-interaction-energies-among-x-ru-rh-impurities-in-pd-rich-pdx-alloys" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/88145.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">282</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">4</span> Retrospective Evaluation of Vector-borne Infections in Cats Living in Germany (2012-2019)</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=I.%20Sch%C3%A4fer">I. Schäfer</a>, <a href="https://publications.waset.org/abstracts/search?q=B.%20Kohn"> B. Kohn</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Volkmann"> M. Volkmann</a>, <a href="https://publications.waset.org/abstracts/search?q=E.%20M%C3%BCller"> E. Müller</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Introduction: Blood-feeding arthropods transmit parasitic, bacterial, or viral pathogens to domestic animals and wildlife. Vector-borne infections are gaining significance due to the increase of travel, import of domestic animals from abroad, and the changing climate in Europe. Aims of the study: The main objective of this retrospective study was to assess the prevalence of vector-borne infections in cats in which a ‘Feline Travel Profile’ had been conducted. Material and Methods: This retrospective study included test results from cats for which a ‘Feline Travel Profile’ established by LABOKLIN had been requested by veterinarians between April 2012 and December 2019. This profile contains direct detection methods via polymerase chain reaction (PCR) for Hepatozoon spp. and Dirofilaria spp. as well as indirect detection methods via immunofluorescence antibody test (IFAT) for Ehrlichia spp. and Leishmania spp. This profile was expanded to include an IFAT for Rickettsia spp. from July 2015 onwards. The prevalence of the different vector-borne infectious agents was calculated. Results: A total of 602 cats were tested using the ‘Feline Travel Profile’. Positive test results were as follows: Rickettsia spp. IFAT 54/442 (12.2%), Ehrlichia spp. IFAT 68/602 (11.3%), Leishmania spp. IFAT 21/602 (3.5%), Hepatozoon spp. PCR 51/595 (8.6%), and Dirofilaria spp. PCR 1/595 cats (0.2%). Co-infections with more than one pathogen could be detected in 22/602 cats. Conclusions: 170/602 cats (28.2%) were tested positive for at least one vector-borne pathogen. Infections with multiple pathogens could be detected in 3.7% of the cats. The data emphasizes the importance of considering vector-borne infections as potential differential diagnoses in cats. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=arthopod-transmitted%20infections" title="arthopod-transmitted infections">arthopod-transmitted infections</a>, <a href="https://publications.waset.org/abstracts/search?q=feline%20vector-borne%20infections" title=" feline vector-borne infections"> feline vector-borne infections</a>, <a href="https://publications.waset.org/abstracts/search?q=Germany" title=" Germany"> Germany</a>, <a href="https://publications.waset.org/abstracts/search?q=laboratory%20diagnostics" title=" laboratory diagnostics"> laboratory diagnostics</a> </p> <a href="https://publications.waset.org/abstracts/126367/retrospective-evaluation-of-vector-borne-infections-in-cats-living-in-germany-2012-2019" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/126367.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">171</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> Accelerating Molecular Dynamics Simulations of Electrolytes with Neural Network: Bridging the Gap between Ab Initio Molecular Dynamics and Classical Molecular Dynamics</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Po-Ting%20Chen">Po-Ting Chen</a>, <a href="https://publications.waset.org/abstracts/search?q=Santhanamoorthi%20Nachimuthu"> Santhanamoorthi Nachimuthu</a>, <a href="https://publications.waset.org/abstracts/search?q=Jyh-Chiang%20Jiang"> Jyh-Chiang Jiang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Classical molecular dynamics (CMD) simulations are highly efficient for material simulations but have limited accuracy. In contrast, ab initio molecular dynamics (AIMD) provides high precision by solving the Kohn–Sham equations yet requires significant computational resources, restricting the size of systems and time scales that can be simulated. To address these challenges, we employed NequIP, a machine learning model based on an E(3)-equivariant graph neural network, to accelerate molecular dynamics simulations of a 1M LiPF6 in EC/EMC (v/v 3:7) for Li battery applications. AIMD calculations were initially conducted using the Vienna Ab initio Simulation Package (VASP) to generate highly accurate atomic positions, forces, and energies. This data was then used to train the NequIP model, which efficiently learns from the provided data. NequIP achieved AIMD-level accuracy with significantly less training data. After training, NequIP was integrated into the LAMMPS software to enable molecular dynamics simulations of larger systems over longer time scales. This method overcomes the computational limitations of AIMD while improving the accuracy limitations of CMD, providing an efficient and precise computational framework. This study showcases NequIP’s applicability to electrolyte systems, particularly for simulating the dynamics of LiPF6 ionic mixtures. The results demonstrate substantial improvements in both computational efficiency and simulation accuracy, highlighting the potential of machine learning models to enhance molecular dynamics simulations. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=lithium-ion%20batteries" title="lithium-ion batteries">lithium-ion batteries</a>, <a href="https://publications.waset.org/abstracts/search?q=electrolyte%20simulation" title=" electrolyte simulation"> electrolyte simulation</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20dynamics" title=" molecular dynamics"> molecular dynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=neural%20network" title=" neural network"> neural network</a> </p> <a href="https://publications.waset.org/abstracts/192137/accelerating-molecular-dynamics-simulations-of-electrolytes-with-neural-network-bridging-the-gap-between-ab-initio-molecular-dynamics-and-classical-molecular-dynamics" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/192137.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">34</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> Tokyo Skyscrapers: Technologically Advanced Structures in Seismic Areas</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=J.%20Szolomicki">J. Szolomicki</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Golasz-Szolomicka"> H. Golasz-Szolomicka</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The architectural and structural analysis of selected high-rise buildings in Tokyo is presented in this paper. The capital of Japan is the most densely populated city in the world and moreover is located in one of the most active seismic zones. The combination of these factors has resulted in the creation of sophisticated designs and innovative engineering solutions, especially in the field of design and construction of high-rise buildings. The foreign architectural studios (as, for Jean Nouvel, Kohn Pedesen Associates, Skidmore, Owings & Merill) which specialize in the designing of skyscrapers, played a major role in the development of technological ideas and architectural forms for such extraordinary engineering structures. Among the projects completed by them, there are examples of high-rise buildings that set precedents for future development. An essential aspect which influences the design of high-rise buildings is the necessity to take into consideration their dynamic reaction to earthquakes and counteracting wind vortices. The need to control motions of these buildings, induced by the force coming from earthquakes and wind, led to the development of various methods and devices for dissipating energy which occur during such phenomena. Currently, Japan is a global leader in seismic technologies which safeguard seismic influence on high-rise structures. Due to these achievements the most modern skyscrapers in Tokyo are able to withstand earthquakes with a magnitude of over seven degrees at the Richter scale. Damping devices applied are of a passive, which do not require additional power supply or active one which suppresses the reaction with the input of extra energy. In recent years also hybrid dampers were used, with an additional active element to improve the efficiency of passive damping. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=core%20structures" title="core structures">core structures</a>, <a href="https://publications.waset.org/abstracts/search?q=damping%20system" title=" damping system"> damping system</a>, <a href="https://publications.waset.org/abstracts/search?q=high-rise%20building" title=" high-rise building"> high-rise building</a>, <a href="https://publications.waset.org/abstracts/search?q=seismic%20zone" title=" seismic zone"> seismic zone</a> </p> <a href="https://publications.waset.org/abstracts/96808/tokyo-skyscrapers-technologically-advanced-structures-in-seismic-areas" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/96808.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">179</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> Vibrational Spectra and Nonlinear Optical Investigations of a Chalcone Derivative (2e)-3-[4-(Methylsulfanyl) Phenyl]-1-(3-Bromophenyl) Prop-2-En-1-One </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Amit%20Kumar">Amit Kumar</a>, <a href="https://publications.waset.org/abstracts/search?q=Archana%20Gupta"> Archana Gupta</a>, <a href="https://publications.waset.org/abstracts/search?q=Poonam%20Tandon"> Poonam Tandon</a>, <a href="https://publications.waset.org/abstracts/search?q=E.%20D.%20D%E2%80%99Silva"> E. D. D’Silva</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=MEP" title=" MEP"> MEP</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO"> NLO</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20spectra" title=" vibrational spectra"> vibrational spectra</a> </p> <a href="https://publications.waset.org/abstracts/54272/vibrational-spectra-and-nonlinear-optical-investigations-of-a-chalcone-derivative-2e-3-4-methylsulfanyl-phenyl-1-3-bromophenyl-prop-2-en-1-one" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/54272.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">230</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">© 2025 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); 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