About: Structural changes in the water tetramer. A combined Monte Carlo and DFT study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The heat capacity curve of the water tetramer has been calculated at various levels of theory and over a broad range of temperatures, T = 50-200 K. Parallel-tempering and multiple-histogram Monte Carlo methods have been used and combined with the Density Functional Theory calculations of intra-cluster interactions via the Boltzmann-reweighting approach. It is demonstrated that such a combination can yield well converged thermodynamic data even for a modest number of sample configurations, which makes the methodology particularly appropriate for the inclusion of quantum chemistry calculations in Monte Carlo simulations. The B97-1 exchange-correlation functional has been used in the present work together with augmented correlation-consistent basis sets of atomic orbitals up to triple-zeta quality. A structural change has been detected in the water tetramer in the temperature range considered. The heat capacity curve of the water tetramer has been calculated at various levels of theory and over a broad range of temperatures, T = 50-200 K. Parallel-tempering and multiple-histogram Monte Carlo methods have been used and combined with the Density Functional Theory calculations of intra-cluster interactions via the Boltzmann-reweighting approach. It is demonstrated that such a combination can yield well converged thermodynamic data even for a modest number of sample configurations, which makes the methodology particularly appropriate for the inclusion of quantum chemistry calculations in Monte Carlo simulations. The B97-1 exchange-correlation functional has been used in the present work together with augmented correlation-consistent basis sets of atomic orbitals up to triple-zeta quality. A structural change has been detected in the water tetramer in the temperature range considered. (en)
Title	Structural changes in the water tetramer. A combined Monte Carlo and DFT study Structural changes in the water tetramer. A combined Monte Carlo and DFT study (en)
skos:prefLabel	Structural changes in the water tetramer. A combined Monte Carlo and DFT study Structural changes in the water tetramer. A combined Monte Carlo and DFT study (en)
skos:notation	RIV/61388955:_____/10:00353956!RIV11-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1N04125), P(IAA401870702), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	41
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Paidarová, Ivana
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	290425
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/10:00353956
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Monte Carlo Study; DFT study; water tetramer (en)
http://linked.open.../riv/klicoveSlovo	Monte Carlo Study DFT study water tetramer
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[71F2C6964E8D]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of numerically demanding computations of the University of Ostrava. Structure and thermodynamics of molecular clusters - structural changes in water clusters.
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Paidarová, Ivana Vítek, A. Kalus, R.
http://linked.open...ain/vavai/riv/wos	000282972400033
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	1463-9076
number of pages	10 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Structural changes in the water tetramer. A combined Monte Carlo and DFT study Structural changes in the water tetramer. A combined Monte Carlo and DFT study Structural changes in the water tetramer. A combined Monte Carlo and DFT study

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