Search results
- 1.0562496 - ÚCHP 2023 RIV US eng J - Journal Article
Tran, L. - Škvára, Jiří - Smith, W.R.
Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl.
Journal of Chemical Physics. Roč. 156, č. 14 (2022), č. článku 144501. ISSN 0021-9606. E-ISSN 1089-7690
Grant - others:NSERC(CA) NSERC STPGP 479466-15; ANR(FR) ANR-12-IS09-0001-01
Institutional support: RVO:67985858
Keywords : chemical potential * computer software * electronic structure
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0334823File Download Size Commentary Version Access 5.0089455.pdf 1 5.7 MB Publisher’s postprint require - 2.0480402 - ÚCHP 2018 RIV US eng J - Journal Article
Smith, W.R. - Jirsák, Jan - Nezbeda, Ivo - Qi, W.
Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities.
Journal of Chemical Physics. Roč. 147, č. 3 (2017), č. článku 034508. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA15-19542S
Grant - others:NSERC(CA) STPGP479466-15
Institutional support: RVO:67985858
Keywords : thermodynamic derivative properties * linear contraint solver * monte-carlo simulation
OECD category: Physical chemistry
Impact factor: 2.843, year: 2017
Permanent Link: http://hdl.handle.net/11104/0276184File Download Size Commentary Version Access The Journal of Chemical Physics Volume 147 issue 3 2017 [doi 10.1063_1.4993572] Smith, William R.; Jirsák, Jan; Nezbeda, Ivo; Qi, Weikai -- Molecular simulation of ca.pdf 0 700.7 KB Publisher’s postprint open-access - 3.0473039 - ÚCHP 2017 RIV UA eng J - Journal Article
Nezbeda, Ivo - Jirsák, J. - Moučka, F. - Smith, W.R.
Application of Molecular Simulations: Insight into Liquid Bridging and Jetting Phenomena.
Condensed Matter Physics. Roč. 18, č. 1 (2015), s. 13602. ISSN 1607-324X. E-ISSN 2224-9079
Institutional support: RVO:67985858
Keywords : aqueous solution surfaces * floating liquid bridge * aqueous solution surfaces
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.621, year: 2015
Permanent Link: http://hdl.handle.net/11104/0270210 - 4.0472724 - ÚCHP 2020 RIV US eng J - Journal Article
Moučka, F. - Nezbeda, Ivo - Smith, W.R.
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Journal of Chemical Theory and Computation. Roč. 11, č. 4 (2015), s. 1756-1764. ISSN 1549-9618. E-ISSN 1549-9626
Grant - others:NSERC(CA) OGP1041
Institutional support: RVO:67985858
Keywords : monte-carlo simulations * molecular-dynamic simulations * free-energy
OECD category: Physical chemistry
Impact factor: 5.301, year: 2015
Method of publishing: Limited access
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00018
Permanent Link: http://hdl.handle.net/11104/0269952 - 5.0472545 - ÚCHP 2017 RIV NL eng J - Journal Article
Smith, W.R. - Moučka, F. - Nezbeda, Ivo
Osmotic Pressure of Aqueous Electrolyte Solutions via Molecular Simulations of Chemical Potentials: Application to NaCl.
Fluid Phase Equilibria. Roč. 407, Sl (2016), s. 76-83. ISSN 0378-3812. E-ISSN 1879-0224
Grant - others:NSERC(CA) OGP1041
Institutional support: RVO:67985858
Keywords : osmotic pressure * chemical potential * molecular simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.473, year: 2016
Permanent Link: http://hdl.handle.net/11104/0269829File Download Size Commentary Version Access 0472545.pdf 3 397.7 KB Author’s postprint open-access - 6.0466027 - ÚCHP 2017 RIV GB eng J - Journal Article
Nezbeda, Ivo - Moučka, F. - Smith, W.R.
Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility.
Molecular Physics. Roč. 114, č. 11 (2016), s. 1665-1690. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GA15-19542S
Grant - others:NSERC(CA) OGP1041
Institutional support: RVO:67985858
Keywords : force fields * chemical potentials * aqueous electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.870, year: 2016
Permanent Link: http://hdl.handle.net/11104/0264477 - 7.0430358 - ÚCHP 2015 RIV NL eng J - Journal Article
Figueroa-Gerstenmaier, S. - Lísal, Martin - Nezbeda, Ivo - Smith, W.R. - Trejos, V.M.
Prediction of Isoenthalps, Joule–Thomson Coefficients and Joule–Thomson Inversion Curves of Refrigerants by Molecular Simulation.
Fluid Phase Equilibria. Roč. 375, AUG 15 (2014), s. 143-151. ISSN 0378-3812. E-ISSN 1879-0224
Grant - others:NSERCC(CA) OGP-1041
Institutional support: RVO:67985858
Keywords : refrigerants * molecular simulation * Joule-Thomson
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.200, year: 2014
Permanent Link: http://hdl.handle.net/11104/0235519File Download Size Commentary Version Access 0430358.pdf 1 2 MB Author’s postprint open-access - 8.0360756 - ÚCHP 2012 RIV US eng J - Journal Article
Moučka, F. - Lísal, Martin - Škvor, J. - Jirsák, Jan - Nezbeda, Ivo - Smith, W.R.
Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl.
Journal of Physical Chemistry B. Roč. 115, č. 24 (2011), s. 7849-7861. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GA203/08/0094; GA AV ČR KAN400720701
Grant - others:COST(XE) TD0802; NSERC(CA) OGP1041
Institutional research plan: CEZ:AV0Z40720504
Keywords : new methodology monte carlo * concentration curves * aqueous electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.696, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006497 - 9.0352916 - ÚCHP 2011 RIV CZ eng J - Journal Article
Smith, W.R. - Francová, Magda - Kowalski, M. - Nezbeda, Ivo
Refrigeration Cycle Design for Refrigerant Mixtures by Molecular Simulation.
Collection of Czechoslovak Chemical Communications. Roč. 75, č. 4 (2010), s. 383-391. ISSN 0010-0765
R&D Projects: GA AV ČR IAA400720710
Grant - others:NSERC(CA) OGP1041
Institutional research plan: CEZ:AV0Z40720504
Keywords : refrigerants * molecular simulations * vapor–liquid equilibrium
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.853, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192303 - 10.0340734 - ÚCHP 2010 RIV US eng J - Journal Article
Lísal, Martin - Nezbeda, Ivo - Smith, W.R.
Vapor-Liquid Equilibria in Five-Site (TIP5P) Models of Water.
Journal of Physical Chemistry B. Roč. 108, č. 22 (2004), s. 7412-7414. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GA203/02/0764; GA AV ČR IAA4072309
Grant - others:NRCC(CA) OGP 1041
Institutional research plan: CEZ:AV0Z4072921
Keywords : VLE * water * model
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.834, year: 2004
Permanent Link: http://hdl.handle.net/11104/0005779