Density Functionals

Thermochemistry
Softcover Nachdruck of the original 1. Auflage 2015
ISBN: 978-3-319-37897-8
Verlag: Springer International Publishing

Buch, Englisch, Band 365, 189 Seiten, Paperback, Format (B × H): 155 mm x 235 mm, Gewicht: 312 g

Reihe: Topics in Current Chemistry

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

Zielgruppe

Research

Autoren/Hrsg.

Johnson, Erin R.

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Chemische Reaktionen, Katalyse
• Naturwissenschaften Chemie Physikalische Chemie Thermochemie, Chemische Thermodynamik
• Naturwissenschaften Chemie Physikalische Chemie Oberflächenchemie und Adsorption

Inhaltsverzeichnis

Real-space correlation models.- Functional development, RPA, dispersion.- Range-separated functionals.- Non-local functionals for surface chemistry.- Combining DFT and wave function methods.- Homodesmotic reactions, substituent effects.- Dispersion interactions.- Local-hybrid functionals.- Isodesmic reactions, strain, conjugation.- Partition density functional theory Fractional charges and spins.