Search results
- 1.0341494 - ÚCHP 2010 RIV US eng J - Journal Article
Lísal, Martin - Nezbeda, Ivo - Ungerer, P. - Teuler, J.-M. - Rousseau, B.
Low-Temperature Vapor-Liquid Equilibria from Parallelized Molecular Dynamics Simulations. Application to 1- and 2-Methylnaphthalene.
Journal of Physical Chemistry B. Roč. 110, č. 24 (2006), s. 12083-12088. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA AV ČR 1ET400720409; GA AV ČR 1ET400720507
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular dynamics * simulations * VLE
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.115, year: 2006
Permanent Link: http://hdl.handle.net/11104/0005813 - 2.0339126 - ÚCHP 2010 RIV US eng J - Journal Article
Turner, C.H. - Brennan, J.K. - Lísal, Martin
Replica Exchange for Reactive Monte Carlo Simulations.
Journal of Physical Chemistry C. Roč. 111, č. 43 (2007), s. 15706-15715. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR GA203/05/0725; GA AV ČR 1ET400720409; GA AV ČR 1ET400720507
Institutional research plan: CEZ:AV0Z40720504
Keywords : monte carlo * simulation * reactive system
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0182725 - 3.0324984 - ÚCHP 2009 RIV NL eng J - Journal Article
Rouha, M. - Nezbeda, Ivo
Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study.
[Non-Lorentz–Berthelotovy a Lennard-Jones směsy: metodická studie.]
Fluid Phase Equilibria. Roč. 277, č. 1 (2009), s. 42-48. ISSN 0378-3812. E-ISSN 1879-0224
R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA400720802
Institutional research plan: CEZ:AV0Z40720504
Keywords : binary mixtures * lennard-jones fluids * excess mixing properties
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.857, year: 2009
Permanent Link: http://hdl.handle.net/11104/0172552 - 4.0312836 - ÚCHP 2009 RIV CZ eng J - Journal Article
Rouha, M. - Moučka, F. - Nezbeda, Ivo
The Effect of Cross Interactions.
[Vliv křížových interakcí na vlastnosti směsí: Non-Lorentz-Bethelot Lennard-Jonesovy směsi.]
Collection of Czechoslovak Chemical Communications. Roč. 73, č. 4 (2008), s. 533-540. ISSN 0010-0765
R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA400720710
Institutional research plan: CEZ:AV0Z40720504
Keywords : binary mixtures * lennard-jones fluids * non-lorentz-berthelot rules
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163795 - 5.0312765 - ÚCHP 2009 RIV CZ eng J - Journal Article
Kolafa, J. - Moučka, F. - Nezbeda, Ivo
Handling Electrostatic Interactions in Molecular Simulations:.
[Zpracování elektrostatických interakcí v molekulárních simulacích: Systematická studie.]
Collection of Czechoslovak Chemical Communications. Roč. 73, č. 4 (2008), s. 481-506. ISSN 0010-0765
R&D Projects: GA AV ČR 1ET400720409
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular simulation * ewald summation * reaction field
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163742 - 6.0312760 - ÚCHP 2009 RIV CZ eng J - Journal Article
Škvor, J. - Nezbeda, Ivo
On Universality of the Wrapping Percolation Transition.
[O univerzalitě perkolačního přechodu.]
Collection of Czechoslovak Chemical Communications. Roč. 73, č. 3 (2008), s. 401-412. ISSN 0010-0765
R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA400720710
Institutional research plan: CEZ:AV0Z40720504
Keywords : percolation threshold * wrapping probability * spanning probability
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163738 - 7.0312112 - ÚCHP 2009 RIV NL eng J - Journal Article
Lísal, Martin - Cosoli, P. - Smith, W. R. - Jain, S.K. - Gubbins, K.E.
Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons.
[Molekulární simulace chemické reakce dimerizace oxidu dusnatého v neuspořádaném nanoporozním uhlíku.]
Fluid Phase Equilibria. Roč. 272, 1-2 (2008), s. 18-31. ISSN 0378-3812. E-ISSN 1879-0224
R&D Projects: GA ČR GA203/08/0094; GA AV ČR 1ET400720409; GA AV ČR 1ET400720507; GA AV ČR KAN400720701; GA AV ČR IAA400720710
Institutional research plan: CEZ:AV0Z40720504
Keywords : nanoporous carbon * adsorption model * remc
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.699, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163257 - 8.0310319 - ÚCHP 2009 RIV CZ eng J - Journal Article
Jirsák, Jan - Nezbeda, Ivo
Fluid of Hard Spheres with a Modified Dipole: Simulation and Theory.
[Tekutina tuhých koulí s modifikovaným dipólem: Simulace a teorie.]
Collection of Czechoslovak Chemical Communications. Roč. 73, č. 4 (2008), s. 541-557. ISSN 0010-0765
R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA400720710
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular simulation * monte carlo method * perturbation theory
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0162226 - 9.0096183 - UCHP-M 20080033 RIV US eng J - Journal Article
Škvor, J. - Nezbeda, Ivo - Brovchenko, I. - Oleinikova, A.
Percolation Transition in Fluids: Scaling Behavior of the Spanning Probability Functions.
[Perkolační přechod v tekutinách: Univerzalní chování pravděpodobnosti překlenování.]
Physical Review Letters. Roč. 99, - (2007), s. 127801. ISSN 0031-9007. E-ISSN 1079-7114
R&D Projects: GA ČR(CZ) GA101/05/2214; GA AV ČR(CZ) 1ET400720409
Institutional research plan: CEZ:AV0Z40720504
Keywords : percolation threshold * spanning functions * clusters
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.944, year: 2007
Permanent Link: http://hdl.handle.net/11104/0155612 - 10.0096160 - UCHP-M 20080019 RIV NL eng J - Journal Article
Jirsák, Jan - Nezbeda, Ivo
Molecular-based Equation of State for TIP4P Water.
[Stavová rovnice pro TIP4P vodu založená na molekulárních principech.]
Journal of Molecular Liquids. Roč. 136, č. 3 (2007), s. 310-316. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA4072303
Institutional research plan: CEZ:AV0Z40720504
Keywords : equation of state * perturbation theory * primitive models
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.982, year: 2007
Permanent Link: http://hdl.handle.net/11104/0155593