461 related articles for article (PubMed ID: 16852608)
1. Molecular simulations of aqueous electrolyte solubility: 1. The expanded-ensemble osmotic molecular dynamics method for the solution phase.
Lísal M; Smith WR; Kolafa J
J Phys Chem B; 2005 Jul; 109(26):12956-65. PubMed ID: 16852608
[TBL] [Abstract][Full Text] [Related]
2. Mesoscale simulation of polymer reaction equilibrium: combining dissipative particle dynamics with reaction ensemble Monte Carlo. I. Polydispersed polymer systems.
Lísal M; Brennan JK; Smith WR
J Chem Phys; 2006 Oct; 125(16):164905. PubMed ID: 17092137
[TBL] [Abstract][Full Text] [Related]
3. Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl.
Moučka F; Lísal M; Škvor J; Jirsák J; Nezbeda I; Smith WR
J Phys Chem B; 2011 Jun; 115(24):7849-61. PubMed ID: 21627127
[TBL] [Abstract][Full Text] [Related]
4. Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. II. Supramolecular diblock copolymers.
Lísal M; Brennan JK; Smith WR
J Chem Phys; 2009 Mar; 130(10):104902. PubMed ID: 19292554
[TBL] [Abstract][Full Text] [Related]
5. Molecular dynamics simulation with weak coupling to heat and material baths.
Eslami H; Mojahedi F; Moghadasi J
J Chem Phys; 2010 Aug; 133(8):084105. PubMed ID: 20815558
[TBL] [Abstract][Full Text] [Related]
6. Thermodynamics and partitioning of homopolymers into a slit-A grand canonical Monte Carlo simulation study.
Jiang W; Wang Y
J Chem Phys; 2004 Aug; 121(8):3905-13. PubMed ID: 15303959
[TBL] [Abstract][Full Text] [Related]
7. Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations.
Docherty H; Galindo A; Sanz E; Vega C
J Phys Chem B; 2007 Aug; 111(30):8993-9000. PubMed ID: 17595128
[TBL] [Abstract][Full Text] [Related]
8. Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system.
Hansen N; Jakobtorweihen S; Keil FJ
J Chem Phys; 2005 Apr; 122(16):164705. PubMed ID: 15945697
[TBL] [Abstract][Full Text] [Related]
9. Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.
Moučka F; Lísal M; Smith WR
J Phys Chem B; 2012 May; 116(18):5468-78. PubMed ID: 22475081
[TBL] [Abstract][Full Text] [Related]
10. Molecular dynamics simulation in the grand canonical ensemble.
Eslami H; Müller-Plathe F
J Comput Chem; 2007 Jul; 28(10):1763-73. PubMed ID: 17342717
[TBL] [Abstract][Full Text] [Related]
11. The calculation of chemical potential of organic solutes in dense liquid phases by using expanded ensemble Monte Carlo simulations.
Chang J
J Chem Phys; 2009 Aug; 131(7):074103. PubMed ID: 19708728
[TBL] [Abstract][Full Text] [Related]
12. Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble.
Eslami H; Mozaffari F; Moghadasi J; Müller-Plathe F
J Chem Phys; 2008 Nov; 129(19):194702. PubMed ID: 19026076
[TBL] [Abstract][Full Text] [Related]
13. Molecular simulations of confined liquids: an alternative to the grand canonical Monte Carlo simulations.
Ghoufi A; Morineau D; Lefort R; Hureau I; Hennous L; Zhu H; Szymczyk A; Malfreyt P; Maurin G
J Chem Phys; 2011 Feb; 134(7):074104. PubMed ID: 21341825
[TBL] [Abstract][Full Text] [Related]
14. Grand canonical ensemble molecular dynamics simulation of water solubility in polyamide-6,6.
Eslami H; Mehdipour N
Phys Chem Chem Phys; 2011 Jan; 13(2):669-73. PubMed ID: 21031194
[TBL] [Abstract][Full Text] [Related]
15. Isomolar semigrand ensemble molecular dynamics: development and application to liquid-liquid equilibria.
Morrow TI; Maginn EJ
J Chem Phys; 2005 Feb; 122(5):54504. PubMed ID: 15740336
[TBL] [Abstract][Full Text] [Related]
16. Molecular dynamics in the isothermal-isobaric ensemble: the requirement of a "shell" molecule. II. Simulation results.
Uline MJ; Corti DS
J Chem Phys; 2005 Oct; 123(16):164102. PubMed ID: 16268676
[TBL] [Abstract][Full Text] [Related]
17. A simulation method for the calculation of chemical potentials in small, inhomogeneous, and dense systems.
Neimark AV; Vishnyakov A
J Chem Phys; 2005 Jun; 122(23):234108. PubMed ID: 16008431
[TBL] [Abstract][Full Text] [Related]
18. Molecular solvent model of cylindrical electric double layers: a systematic study by Monte Carlo simulations and density functional theory.
Goel T; Patra CN; Ghosh SK; Mukherjee T
J Chem Phys; 2008 Oct; 129(15):154707. PubMed ID: 19045218
[TBL] [Abstract][Full Text] [Related]
19. Analysis of osmotic pressure data for aqueous protein solutions via a multicomponent model.
Druchok M; Kalyuzhnyi Y; Rescic J; Vlachy V
J Chem Phys; 2006 Mar; 124(11):114902. PubMed ID: 16555916
[TBL] [Abstract][Full Text] [Related]
20. Finite-size effects in dissipative particle dynamics simulations.
Velázquez ME; Gama-Goicochea A; González-Melchor M; Neria M; Alejandre J
J Chem Phys; 2006 Feb; 124(8):084104. PubMed ID: 16512705
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
