Transferability of anharmonic force fields in simulations of molecular vibrations

Result code in IS VaVaI

RIV/61388963:_____/10:00346353 - isvavai.cz

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Transferability of anharmonic force fields in simulations of molecular vibrations

Original language description

Ab initio, anharmonic force fiels, vibrations, transferability Anotace E: Automatic transfer schemes including cubic, two and three atomic quartic force constants were developed and implemented.The results confirm that the transfer can significantly speed up computations of anharmonic vibrational energies.

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

IAA400550702: Spectroscopic and theoretical methods for non-covalent molecular interactions

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Volume of the periodical

133

Issue of the periodical within the volume

4

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

—

UT code for WoS article

000280854600019

EID of the result in the Scopus database

—