156 related articles for article (PubMed ID: 21294574)
1. Methyl and pentyl chloride in a microhydrated environment and at the liquid water-vapor interface: a theoretical study.
Pašalić H; Roeselová M; Lischka H
J Phys Chem B; 2011 Mar; 115(8):1807-16. PubMed ID: 21294574
[TBL] [Abstract][Full Text] [Related]
2. Surface residence and uptake of methyl chloride and methyl alcohol at the air/water interface studied by vibrational sum frequency spectroscopy and molecular dynamics.
Harper K; Minofar B; Sierra-Hernandez MR; Casillas-Ituarte NN; Roeselova M; Allen HC
J Phys Chem A; 2009 Mar; 113(10):2015-24. PubMed ID: 19195991
[TBL] [Abstract][Full Text] [Related]
3. The stability of the acetic acid dimer in microhydrated environments and in aqueous solution.
Pašalić H; Tunega D; Aquino AJ; Haberhauer G; Gerzabek MH; Lischka H
Phys Chem Chem Phys; 2012 Mar; 14(12):4162-70. PubMed ID: 22353846
[TBL] [Abstract][Full Text] [Related]
4. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
Maupin CM; Aradi B; Voth GA
J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Structure of the liquid-vapor interface of water-methanol mixtures as seen from Monte Carlo simulations.
Pártay L; Jedlovszky P; Vincze A; Horvai G
J Phys Chem B; 2005 Nov; 109(43):20493-503. PubMed ID: 16853652
[TBL] [Abstract][Full Text] [Related]
7. Adsorption of 1-octanol at the free water surface as studied by Monte Carlo simulation.
Jedlovszky P; Varga I; Gilányi T
J Chem Phys; 2004 Jun; 120(24):11839-51. PubMed ID: 15268218
[TBL] [Abstract][Full Text] [Related]
8. Liquid-vapor interface of methanol-water mixtures: a molecular dynamics study.
Chang TM; Dang LX
J Phys Chem B; 2005 Mar; 109(12):5759-65. PubMed ID: 16851625
[TBL] [Abstract][Full Text] [Related]
9. Surfactant solutions and porous substrates: spreading and imbibition.
Starov VM
Adv Colloid Interface Sci; 2004 Nov; 111(1-2):3-27. PubMed ID: 15571660
[TBL] [Abstract][Full Text] [Related]
10. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.
Patel S; Brooks CL
J Chem Phys; 2005 Oct; 123(16):164502. PubMed ID: 16268707
[TBL] [Abstract][Full Text] [Related]
11. Water-hydrocarbon interfaces: effect of hydrocarbon branching on interfacial structure.
Chowdhary J; Ladanyi BM
J Phys Chem B; 2006 Aug; 110(31):15442-53. PubMed ID: 16884266
[TBL] [Abstract][Full Text] [Related]
12. An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range.
Gloor GJ; Jackson G; Blas FJ; Del Río EM; de Miguel E
J Chem Phys; 2004 Dec; 121(24):12740-59. PubMed ID: 15606300
[TBL] [Abstract][Full Text] [Related]
13. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
Patel SA; Brooks CL
J Chem Phys; 2006 May; 124(20):204706. PubMed ID: 16774363
[TBL] [Abstract][Full Text] [Related]
14. A nonadditive methanol force field: bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model.
Patel S; Brooks CL
J Chem Phys; 2005 Jan; 122(2):024508. PubMed ID: 15638599
[TBL] [Abstract][Full Text] [Related]
15. Properties of free surface of water-methanol mixtures. Analysis of the truly interfacial molecular layer in computer simulation.
Partay LB; Jedlovszky P; Vincze A; Horvai G
J Phys Chem B; 2008 May; 112(17):5428-38. PubMed ID: 18393551
[TBL] [Abstract][Full Text] [Related]
16. Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results.
grosse Holthaus S; Köppen S; Frauenheim T; Ciacchi LC
J Chem Phys; 2014 Jun; 140(23):234707. PubMed ID: 24952560
[TBL] [Abstract][Full Text] [Related]
17. Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium.
Zelený T; Hobza P; Kabelác M
Phys Chem Chem Phys; 2009 May; 11(18):3430-5. PubMed ID: 19421545
[TBL] [Abstract][Full Text] [Related]
18. An improved multistate empirical valence bond model for aqueous proton solvation and transport.
Wu Y; Chen H; Wang F; Paesani F; Voth GA
J Phys Chem B; 2008 Jan; 112(2):467-82. PubMed ID: 17999484
[TBL] [Abstract][Full Text] [Related]
19. Effect of interfacial molecular recognition of non-surface-active species on the main characteristics of monolayers.
Vollhardt D
Adv Colloid Interface Sci; 2005 Nov; 116(1-3):63-80. PubMed ID: 16122691
[TBL] [Abstract][Full Text] [Related]
20. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.
Choi TH; Liang R; Maupin CM; Voth GA
J Phys Chem B; 2013 May; 117(17):5165-79. PubMed ID: 23566052
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
