About: Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations.

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About: Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A theoretical study of the potential energy surface(PES) and free energy surface(FES) of the formic acid dimer was performed. A constants energy molecular dynamics/quenching technique was employed to scan the PES and the results were compared with ab initio calculations at the MP2 and the resolution of the identity (RI) approximation MP2 (RIMP2) levels of theory. Long runs of molecular dynamics/quenching calculation allowed us to evaluate the FES. The first local minimum on the PES becomes the most populated structure at higher temperature. A theoretical study of the potential energy surface(PES) and free energy surface(FES) of the formic acid dimer was performed. A constants energy molecular dynamics/quenching technique was employed to scan the PES and the results were compared with ab initio calculations at the MP2 and the resolution of the identity (RI) approximation MP2 (RIMP2) levels of theory. Long runs of molecular dynamics/quenching calculation allowed us to evaluate the FES. The first local minimum on the PES becomes the most populated structure at higher temperature. (en)
Title	Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations. Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations. (en)
skos:prefLabel	Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations. Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations. (en)
skos:notation	RIV/61388955:_____/02:54020026!RIV/2003/AV0/A54003/N
http://linked.open.../vavai/riv/strany	2119;2122
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	N/A
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Hobza, Pavel Vacek, Jaroslav Chocholoušová, Jana
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 fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	659236
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/02:54020026
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	formic acid dimer; - ab initio calculations; - molecular dynamics simulations (en)
http://linked.open.../riv/klicoveSlovo	- ab initio calculations formic acid dimer - molecular dynamics simulations
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[A1F52F58CDE1]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	4
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Vacek, Jaroslav Chocholoušová, Jana
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1463-9076
number of pages	4 (xsd:int)

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