Isbn: 9783642404207 - a new-generation density functional: towards chemical accuracy for chemistry of main group elements (springerbriefs in molecular science) (5 Ergebnisse)

Zustand: New. In English.

Paperback. Zustand: Brand New. 2014 edition. 110 pages. 9.25x6.25x0.35 inches. In Stock.

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.…

Taschenbuch. Zustand: Neu. A New-Generation Density Functional | Towards Chemical Accuracy for Chemistry of Main Group Elements | Igor Ying Zhang (u. a.) | Taschenbuch | SpringerBriefs in Molecular Science | ix | Englisch | 2013 | Springer | EAN 9783642404207 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu. …

Zustand: Sehr gut. Zustand: Sehr gut | Sprache: Englisch | Produktart: Bücher | A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.…