Chemical Modelling Applications and Theory
Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.
Chemical Modelling Applications and Theory, The Royal Society of Chemistry, 2010.
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Neural network potential-energy surfaces for atomistic simulationsp1-41ByJörg BehlerJörg BehlerLehrstuhl für Theoretische Chemie, Ruhr-Universität BochumUniversitätsstr. 150, D-44780 BochumGermanySearch for other works by this author on:
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X Polarizabilities and hyperpolarizabilities1p43-88ByBenoît ChampagneBenoît ChampagneLaboratoire de Chimie Théorique, Groupe de Chimie Physique, Facultés Universitaires Notre-Dame de la Paix (FUNDP)rue de Bruxelles61, B-5000 NamurBelgiumSearch for other works by this author on:
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Protein foldingp89-114ByL. CruzeiroL. CruzeiroCCMAR and FCT, Universidade do AlgarveCampus de Gambelas, 8005-139 FaroPortugalSearch for other works by this author on:
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Orbital-dependent exact-exchange methods in density functional theoryp115-161ByFabio Della SalaFabio Della SalaNational Nanotechnolgy Laboratory, Istituto Nanoscienze, CNR, Via per Arnesano73100LecceItalySearch for other works by this author on:
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Elongation method and its applications to NLO materialsp163-191ByFeng Long Gu;Feng Long GuCenter for Computational Quantum Chemistry, South China Normal UniversityGuangzhou510631ChinaJapan Science and Technology AgencyCREST, 4-1-8 Hon-chouKawaguchiSaitama 332-0012Japan[email protected]Search for other works by this author on:Yuriko AokiYuriko AokiDepartment of Material Sciences, Faculty of Engineering Sciences, Kyushu UniversityFukuoka 816-8580JapanJapan Science and Technology AgencyCREST, 4-1-8 Hon-chouKawaguchiSaitama 332-0012Japan[email protected]Search for other works by this author on:
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Modelling proton transportp193-211ByJan-Ole JoswigJan-Ole JoswigPhysikalische ChemieTechnische Universität Dresden01062DresdenGermany.Search for other works by this author on:
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Computer-aided drug design 2007–2009p213-236ByRichard A. LewisRichard A. LewisComputer-aided Drug DiscoveryNovartis Institutes for Biomedical ResearchCH-4002BaselSwitzerlandSearch for other works by this author on:
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Electron structure quantum Monte Carlop237-260ByArne Lüchow;Arne LüchowInstitut für Physikalische Chemie, RWTH Aachen UniversityLandoltweg 252056 AachenGermany[email protected]Search for other works by this author on:René PetzRené PetzInstitut für Physikalische Chemie, RWTH Aachen UniversityLandoltweg 252056 AachenGermany[email protected]Search for other works by this author on:
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The properties of the P-stability and exponential fitting for the numerical solution of the Schrödinger equationp261-338ByT.E. SimosT.E. SimosDepartment of MathematicsCollege of Sciences, King Saud University, PO Box 2455, Riyadh 11451, Saudi Arabia and Laboratory of Computational Sciences, Department of Computer Science and Technology, University of PeloponneseGR-221 00TripolisGreeceSearch for other works by this author on:
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