157 related articles for article (PubMed ID: 23387607)
1. Association effects in pure methanol via Monte Carlo simulations. I. Structure.
Gómez-Álvarez P; Romaní L; González-Salgado D
J Chem Phys; 2013 Jan; 138(4):044509. PubMed ID: 23387607
[TBL] [Abstract][Full Text] [Related]
2. Association effects in the {methanol + inert solvent} system via Monte Carlo simulations. I. Structure.
Gómez-Álvarez P; Romaní L; González-Salgado D
J Chem Phys; 2013 May; 138(20):204505. PubMed ID: 23742491
[TBL] [Abstract][Full Text] [Related]
3. Association effects in pure methanol via Monte Carlo simulations. II. Thermodynamics.
Gómez-Álvarez P; Romaní L; González-Salgado D
J Chem Phys; 2013 Jan; 138(4):044510. PubMed ID: 23387608
[TBL] [Abstract][Full Text] [Related]
4. A simple methodology for analyzing association effects on response functions via Monte Carlo simulations.
Gómez-Alvarez P; Dopazo-Paz A; Romaní L; González-Salgado D
J Chem Phys; 2011 Jan; 134(1):014512. PubMed ID: 21219012
[TBL] [Abstract][Full Text] [Related]
5. Association effects in the {methanol + inert solvent} system via Monte Carlo simulations. II. Thermodynamics.
Gómez-Álvarez P; Romaní L; González-Salgado D
J Chem Phys; 2013 May; 138(20):204506. PubMed ID: 23742492
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations.
Zhang L; Rafferty JL; Siepmann JI; Chen B; Schure MR
J Chromatogr A; 2006 Sep; 1126(1-2):219-31. PubMed ID: 16820151
[TBL] [Abstract][Full Text] [Related]
8. Hydrogen bond lifetimes and clustering of methanol in carbon tetrachloride solutions.
Bloch K; Lawrence CP
J Phys Chem B; 2010 Jan; 114(1):293-7. PubMed ID: 20017465
[TBL] [Abstract][Full Text] [Related]
9. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments.
Pasalić H; Aquino AJ; Tunega D; Haberhauer G; Gerzabek MH; Georg HC; Moraes TF; Coutinho K; Canuto S; Lischka H
J Comput Chem; 2010 Jul; 31(10):2046-55. PubMed ID: 20127744
[TBL] [Abstract][Full Text] [Related]
12. Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry.
Miller Y; Thomas JL; Kemp DD; Finlayson-Pitts BJ; Gordon MS; Tobias DJ; Gerber RB
J Phys Chem A; 2009 Nov; 113(46):12805-14. PubMed ID: 19817362
[TBL] [Abstract][Full Text] [Related]
13. Analysis of the orientational order effect on n-alkanes: Evidences on experimental response functions and description using Monte Carlo molecular simulation.
Bessières D; Piñeiro MM; De Ferron G; Plantier F
J Chem Phys; 2010 Aug; 133(7):074507. PubMed ID: 20726652
[TBL] [Abstract][Full Text] [Related]
14. On the hydrogen bond networks in the water-methanol mixtures: topology, percolation and small-world.
da Silva JA; Moreira FG; dos Santos VM; Longo RL
Phys Chem Chem Phys; 2011 Apr; 13(14):6452-61. PubMed ID: 21383999
[TBL] [Abstract][Full Text] [Related]
15. Monte Carlo simulations of the solution structure of simple alcohols in water-acetonitrile mixtures.
Nagy PI; Erhardt PW
J Phys Chem B; 2005 Mar; 109(12):5855-72. PubMed ID: 16851638
[TBL] [Abstract][Full Text] [Related]
16. Thermodynamic response functions of fluids: a microscopic approach based on NpT Monte Carlo.
Piñeiro MM; Cerdeiriña CA; Medeiros M
J Chem Phys; 2008 Jul; 129(1):014511. PubMed ID: 18624487
[TBL] [Abstract][Full Text] [Related]
17. Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: a Monte Carlo simulation study.
Stubbs JM; Siepmann JI
J Chem Phys; 2004 Jul; 121(3):1525-34. PubMed ID: 15260698
[TBL] [Abstract][Full Text] [Related]
18. Hydrogen bonding and molecular aggregates in liquid methanol, ethanol, and 1-propanol.
Vrhovšek A; Gereben O; Jamnik A; Pusztai L
J Phys Chem B; 2011 Nov; 115(46):13473-88. PubMed ID: 21916497
[TBL] [Abstract][Full Text] [Related]
19. Transition from patchlike to clusterlike inhomogeneity arising from hydrogen bonding in water.
Swiatla-Wojcik D; Szala-Bilnik J
J Chem Phys; 2011 Feb; 134(5):054121. PubMed ID: 21303106
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
