222 related articles for article (PubMed ID: 16080220)
1. Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.
McGrath MJ; Siepmann JI; Kuo IF; Mundy CJ; VandeVondele J; Hutter J; Mohamed F; Krack M
Chemphyschem; 2005 Sep; 6(9):1894-901. PubMed ID: 16080220
[TBL] [Abstract][Full Text] [Related]
2. Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.
Schmidt J; VandeVondele J; Kuo IF; Sebastiani D; Siepmann JI; Hutter J; Mundy CJ
J Phys Chem B; 2009 Sep; 113(35):11959-64. PubMed ID: 19663399
[TBL] [Abstract][Full Text] [Related]
3. An application of flexible constraints in Monte Carlo simulations of the isobaric--isothermal ensemble of liquid water and ice Ih with the polarizable and flexible mobile charge densities in harmonic oscillators model.
Saint-Martin H; Hess B; Berendsen HJ
J Chem Phys; 2004 Jun; 120(23):11133-43. PubMed ID: 15268143
[TBL] [Abstract][Full Text] [Related]
4. Determination of the melting point of hard spheres from direct coexistence simulation methods.
Noya EG; Vega C; de Miguel E
J Chem Phys; 2008 Apr; 128(15):154507. PubMed ID: 18433235
[TBL] [Abstract][Full Text] [Related]
5. Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional.
McGrath MJ; Kuo IF; Siepmann JI
Phys Chem Chem Phys; 2011 Nov; 13(44):19943-50. PubMed ID: 21952178
[TBL] [Abstract][Full Text] [Related]
6. Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory.
McGrath MJ; Kuo IF; Ghogomu JN; Mundy CJ; Siepmann JI
J Phys Chem B; 2011 Oct; 115(40):11688-92. PubMed ID: 21827208
[TBL] [Abstract][Full Text] [Related]
7. Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals.
Weber V; Merchant S; Dixit PD; Asthagiri D
J Chem Phys; 2010 May; 132(20):204509. PubMed ID: 20515102
[TBL] [Abstract][Full Text] [Related]
8. Towards an assessment of the accuracy of density functional theory for first principles simulations of water.
Grossman JC; Schwegler E; Draeger EW; Gygi F; Galli G
J Chem Phys; 2004 Jan; 120(1):300-11. PubMed ID: 15267290
[TBL] [Abstract][Full Text] [Related]
9. Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid.
Mallik BS; Siepmann JI
J Phys Chem B; 2010 Oct; 114(39):12577-84. PubMed ID: 20843003
[TBL] [Abstract][Full Text] [Related]
10. On the phase diagram of water with density functional theory potentials: The melting temperature of ice I(h) with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals.
Yoo S; Zeng XC; Xantheas SS
J Chem Phys; 2009 Jun; 130(22):221102. PubMed ID: 19530755
[TBL] [Abstract][Full Text] [Related]
11. Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.
Sit PH; Marzari N
J Chem Phys; 2005 May; 122(20):204510. PubMed ID: 15945755
[TBL] [Abstract][Full Text] [Related]
12. First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride.
McGrath MJ; Ghogomu JN; Mundy CJ; Kuo IF; Siepmann JI
Phys Chem Chem Phys; 2010 Jul; 12(27):7678-87. PubMed ID: 20508885
[TBL] [Abstract][Full Text] [Related]
13. Simulating fluid-phase equilibria of water from first principles.
McGrath MJ; Siepmann JI; Kuo IF; Mundy CJ; Vandevondele J; Hutter J; Mohamed F; Krack M
J Phys Chem A; 2006 Jan; 110(2):640-6. PubMed ID: 16405336
[TBL] [Abstract][Full Text] [Related]
14. Partial molar volume and solvation structure of naphthalene in supercritical carbon dioxide: a Monte Carlo simulation study.
Stubbs JM; Drake-Wilhelm DD; Siepmann JI
J Phys Chem B; 2005 Oct; 109(42):19885-92. PubMed ID: 16853571
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Elucidating the vibrational spectra of hydrogen-bonded aggregates in solution: electronic structure calculations with implicit solvent and first-principles molecular dynamics simulations with explicit solvent for 1-hexanol in n-hexane.
Stubbs JM; Siepmann JI
J Am Chem Soc; 2005 Apr; 127(13):4722-9. PubMed ID: 15796539
[TBL] [Abstract][Full Text] [Related]
17. Molecular dynamics simulation of liquid water: hybrid density functionals.
Todorova T; Seitsonen AP; Hutter J; Kuo IF; Mundy CJ
J Phys Chem B; 2006 Mar; 110(8):3685-91. PubMed ID: 16494424
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Finite-size effects in the microscopic structure of a hard-sphere fluid in a narrow cylindrical pore.
Román FL; White JA; González A; Velasco S
J Chem Phys; 2006 Apr; 124(15):154708. PubMed ID: 16674252
[TBL] [Abstract][Full Text] [Related]
20. A unified methodological framework for the simulation of nonisothermal ensembles.
Escobedo FA
J Chem Phys; 2005 Jul; 123(4):044110. PubMed ID: 16095349
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
