About: Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Dymanická struktura benzenu dimeru byla vyšetřována pomocí ab-initio molekulové dynamiky používající DFT-D metodu, která zahrnuje disperzní energii. Parametry disperzní korekce byly fitovány na přesná CCSD(T)/ data určená pro (PD) a T struktury dimeru benzenu. Dynamický popis je významný pro teploty vyšší než 10 K, při kterých dochází k interkonverzi mezi (PD) a T strukturami. (cs) The dynamic nature of the benzene dimer was explored by on-the-fly molecular dynamics simulations based on the DFT-D method covering the dispersion energy. An all-electron DFT was performed at the BLYP/TZVP level. The parameters in the dispersion correction term were fitted to mimic the benchmark CCSD(T)/complete basis set limit potential energy curves for both the parallel-displaced (PD) and T-shaped (TS) structures of the dimer exactly. A dynamic description is important at temperatures above 10 K, where interconversion between the TS and PD structures is possible and a mixture of these two species exists. The dynamic nature of the benzene dimer was explored by on-the-fly molecular dynamics simulations based on the DFT-D method covering the dispersion energy. An all-electron DFT was performed at the BLYP/TZVP level. The parameters in the dispersion correction term were fitted to mimic the benchmark CCSD(T)/complete basis set limit potential energy curves for both the parallel-displaced (PD) and T-shaped (TS) structures of the dimer exactly. A dynamic description is important at temperatures above 10 K, where interconversion between the TS and PD structures is possible and a mixture of these two species exists. (en)
Title	Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations Benzen dimer: dynamická struktura a termodynamická data odvozená ab-initio molekulové dynamiky (cs) Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations (en)
skos:prefLabel	Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations Benzen dimer: dynamická struktura a termodynamická data odvozená ab-initio molekulové dynamiky (cs) Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations (en)
skos:notation	RIV/61388963:_____/08:00315725!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400550510), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Řezáč, Jan Hobza, Pavel
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	357805
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/08:00315725
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	benzene dimer; dynamic structure; on-the fly ab initio DFT-D molecular dynamic simulation (en)
http://linked.open.../riv/klicoveSlovo	benzene dimer dynamic structure on-the fly ab initio DFT-D molecular dynamic simulation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[BC5010406EF8]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Accurate calculations of stabilization energies of stacking and hydrogen bonding: nucleic acid bases and proteins
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	4
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Řezáč, Jan
http://linked.open...ain/vavai/riv/wos	000260851300004
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1549-9618
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations Benzene dimer: Dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations

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