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 modelling the structure, properties and reactions of atoms, molecules and materials.
The tenth volume of the series brings Jan Ole Joswig to the editorial team, and a wealth of new reviews spanning several disciplines. For example, materials scientists will benefit from the review on Inverse Molecular Design for Materials and Modelling PAHs will be of interest to environmental scientists. Other reviews have detailed focus on modelling, such as Reaction Kinetics and Accurate Modelling of Electric Properties of Polyatomic molecules from the first principles.
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.
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PrefaceByMichael Springborg;Michael SpringborgPhysical and Theoretical ChemistryUniversity of Saarland, 66123, SaarbrückenGermanym.springborg@mx.uni-saarland.deSearch for other works by this author on:Jan-Ole JoswigJan-Ole JoswigPhysikalische ChemieTechnische Universität Dresden, D-01062 DresdenGermanyJan-Ole.Joswig@chemie.tu-dresden.deSearch for other works by this author on:
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Chapter 1: Inverse molecular design for materials discoveryp1-31ByDequan Xiao;Dequan XiaoDepartment of ChemistryYale University, P.O. Box 208107, New Haven, Connecticut 06520-8107United Statesdequan.xiao@yale.eduSearch for other works by this author on:Ingolf Warnke;Ingolf WarnkeDepartment of ChemistryYale University, P.O. Box 208107, New Haven, Connecticut 06520-8107United Statesdequan.xiao@yale.eduSearch for other works by this author on:Jason Bedford;Jason BedfordDepartment of ChemistryYale University, P.O. Box 208107, New Haven, Connecticut 06520-8107United Statesdequan.xiao@yale.eduSearch for other works by this author on:Victor S. BatistaVictor S. BatistaDepartment of ChemistryYale University, P.O. Box 208107, New Haven, Connecticut 06520-8107United Statesdequan.xiao@yale.eduSearch for other works by this author on:
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Chapter 2: Complete basis set results in electron correlation methods using F12 theoryp32-63ByAndreas KöhnAndreas KöhnInstitut für Physikalische ChemieJohannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55099Mainzandreas.koehn@uni-mainz.deSearch for other works by this author on:
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Chapter 3: Reactive intermediates with large amplitude degrees of freedomp64-101ByRex T. SkodjeRex T. SkodjeDepartment of Chemistry and BiochemistryUniversity of Colorado, Boulder, CO 80309-0215Rex.Skodje@Colorado.EDUSearch for other works by this author on:
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Chapter 4: Modelling electron quantum dynamics in large molecular systemsp102-126ByDiego A. Hoff;Diego A. HoffDepartamento de FísicaUniversidade Federal de Santa Catarina, SC, CEP 88040-900Brazillrego@fisica.ufsc.brSearch for other works by this author on:Luis G. C. RegoLuis G. C. RegoDepartamento de FísicaUniversidade Federal de Santa Catarina, SC, CEP 88040-900Brazillrego@fisica.ufsc.brSearch for other works by this author on:
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Chapter 5: Modelling polycyclic aromatic hydrocarbons and their derivativesp127-152ByMathias RapacioliMathias RapacioliLaboratoire de Chimie et Physique QuantiquesUniversité Paul Sabatier - Bât. 3R1b4, 118 route de Narbonne, 31062 Toulouse Cedex 09,Francemathias.rapacioli@irsamc.ups-tlse.frSearch for other works by this author on:
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Chapter 6: Surface reactivity of the sulfide mineralsp153-182ByGuilherme Ferreira de Lima;Guilherme Ferreira de LimaGrupo de Pesquisa em Química Inorgânica Teórica (GPQIT)Departamento de Química, ICEx, Universidade Federal de Minas Gerais, 31270-901, Belo Horizonte-MGBrazilduarteh@ufmg.brSearch for other works by this author on:Heitor Avelino de Abreu;Heitor Avelino de AbreuGrupo de Pesquisa em Química Inorgânica Teórica (GPQIT)Departamento de Química, ICEx, Universidade Federal de Minas Gerais, 31270-901, Belo Horizonte-MGBrazilduarteh@ufmg.brSearch for other works by this author on:Hélio Anderson DuarteHélio Anderson DuarteGrupo de Pesquisa em Química Inorgânica Teórica (GPQIT)Departamento de Química, ICEx, Universidade Federal de Minas Gerais, 31270-901, Belo Horizonte-MGBrazilduarteh@ufmg.brSearch for other works by this author on:
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Chapter 7: Electric dipole moments of small polyatomic molecules from first principlesp183-228BySergei N. YurchenkoSergei N. YurchenkoDepartment of Physics and AstronomyUniversity College London, London, WC1E 6BTUKs.yurchenko@ucl.ac.ukSearch for other works by this author on:
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