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Klappentext 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. Inhaltsverzeichnis Complete basis set results in electron correlation methods using F12 theory; Low-dimensional transition-metal dichalcogenides; Ionic liquids; Reaction kinetics; Modelling PAHs; Accurate modelling of electric properties of polyatomic molecules from the first principles; Modelling Electron-Transfer Quantum Dynamics in Large Chemical Systems; Surface reactivity of the sulfide minerals; Inverse Molecular Design for Materials; Polarizability of atomic clusters...
