Transferability of anharmonic force fields in simulations of molecular vibrations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00346353" target="_blank" >RIV/61388963:_____/10:00346353 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
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
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/IAA400550702" target="_blank" >IAA400550702: Spectroscopic and theoretical methods for non-covalent molecular interactions</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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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
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UT code for WoS article
000280854600019
EID of the result in the Scopus database
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