About: Transferability of anharmonic force fields in simulations of molecular vibrations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Transferability of anharmonic force fields in simulations of molecular vibrations Transferability of anharmonic force fields in simulations of molecular vibrations (en)
skos:prefLabel	Transferability of anharmonic force fields in simulations of molecular vibrations Transferability of anharmonic force fields in simulations of molecular vibrations (en)
skos:notation	RIV/61388963:_____/10:00346353!RIV11-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400550702), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Bouř, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	293292
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00346353
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio; anharmonic force fiels; vibrations; transferability (en)
http://linked.open.../riv/klicoveSlovo	anharmonic force fiels transferability ab initio vibrations
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[B8BDC2BDF825]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Spectroscopic and theoretical methods for non-covalent molecular interactions
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	133
http://linked.open...iv/tvurceVysledku	Bouř, Petr Parchaňský, V.
http://linked.open...ain/vavai/riv/wos	000280854600019
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0021-9606
number of pages	10 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Transferability of anharmonic force fields in simulations of molecular vibrations Transferability of anharmonic force fields in simulations of molecular vibrations Transferability of anharmonic force fields in simulations of molecular vibrations

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