Springborg / Joswig Chemical Modelling

Applications and Theory, Volume 10
1. Auflage 2013
ISBN: 978-1-84973-724-1
Verlag: Royal Society of Chemistry
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, Band Volume 10, 238 Seiten

Reihe: Specialist Periodical Reports - Chemical Modelling

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.

Autoren/Hrsg.

Springborg, Michael

Joswig, Jan-Ole

Fachgebiete

• Naturwissenschaften Physik Angewandte Physik Biophysik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Chemie Organische Chemie Biochemie
• Naturwissenschaften Biowissenschaften Angewandte Biologie Biophysik
• Naturwissenschaften Biowissenschaften Biochemie (nichtmedizinisch)
• Naturwissenschaften Biowissenschaften Molekularbiologie

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