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Results: 1 to 20 of 109

1.

Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation.

Míguez JM, Piñeiro MM, Blas FJ.

J Chem Phys. 2013 Jan 21;138(3):034707. doi: 10.1063/1.4775739.

PMID:
23343293
[PubMed - indexed for MEDLINE]
3.

Characterization of the TIP4P-Ew water model: vapor pressure and boiling point.

Horn HW, Swope WC, Pitera JW.

J Chem Phys. 2005 Nov 15;123(19):194504.

PMID:
16321097
[PubMed]
4.

Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains.

Blas FJ, Moreno-Ventas Bravo AI, Míguez JM, Piñeiro MM, MacDowell LG.

J Chem Phys. 2012 Aug 28;137(8):084706.

PMID:
22938258
[PubMed]
5.

Molecular simulations of the n -alkane liquid-vapor interface: interfacial properties and their long range corrections.

Ibergay C, Ghoufi A, Goujon F, Ungerer P, Boutin A, Rousseau B, Malfreyt P.

Phys Rev E Stat Nonlin Soft Matter Phys. 2007 May;75(5 Pt 1):051602. Epub 2007 May 3.

PMID:
17677073
[PubMed]
6.

Surface tension of fully flexible Lennard-Jones chains: role of long-range corrections.

MacDowell LG, Blas FJ.

J Chem Phys. 2009 Aug 21;131(7):074705. doi: 10.1063/1.3197009.

PMID:
19708756
[PubMed]
7.

Comparative study of the effect of tail corrections on surface tension determined by molecular simulation.

Shen VK, Mountain RD, Errington JR.

J Phys Chem B. 2007 Jun 7;111(22):6198-207. Epub 2007 May 12.

PMID:
17497915
[PubMed]
8.

Surface tension of the most popular models of water by using the test-area simulation method.

Vega C, de Miguel E.

J Chem Phys. 2007 Apr 21;126(15):154707.

PMID:
17461659
[PubMed]
9.

Long-range Lennard-Jones and electrostatic interactions in interfaces: application of the isotropic periodic sum method.

Klauda JB, Wu X, Pastor RW, Brooks BR.

J Phys Chem B. 2007 May 3;111(17):4393-400. Epub 2007 Apr 11.

PMID:
17425357
[PubMed - indexed for MEDLINE]
10.

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 2;111(30):8993-9000. Epub 2007 Jun 27.

PMID:
17595128
[PubMed - indexed for MEDLINE]
11.

Role of hydrogen bonds in hydrophobicity: the free energy of cavity formation in water models with and without the hydrogen bonds.

Madan B, Lee B.

Biophys Chem. 1994 Aug;51(2-3):279-86; discussion 286-9.

PMID:
7919039
[PubMed - indexed for MEDLINE]
12.

The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions.

Alejandre J, Chapela GA.

J Chem Phys. 2010 Jan 7;132(1):014701. doi: 10.1063/1.3279128.

PMID:
20078174
[PubMed]
13.

The Wolf method applied to the type I methane and carbon dioxide gas hydrates.

Sadeghifar A, Dadvar M, Karimi S, Ghobadi AF.

J Mol Graph Model. 2012 Sep;38:455-64. doi: 10.1016/j.jmgm.2012.10.002. Epub 2012 Oct 13.

PMID:
23142621
[PubMed - indexed for MEDLINE]
14.
15.

Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4.

Vítek A, Ofiala A, Kalus R.

Phys Chem Chem Phys. 2012 Nov 28;14(44):15509-19. doi: 10.1039/c2cp41966a. Epub 2012 Oct 17.

PMID:
23072914
[PubMed - indexed for MEDLINE]
16.

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

Bauer BA, Patel S.

J Chem Phys. 2009 Aug 28;131(8):084709. doi: 10.1063/1.3200869.

PMID:
19725623
[PubMed - indexed for MEDLINE]
Free PMC Article
17.
18.

Simultaneous application of the gradient theory and Monte Carlo molecular simulation for the investigation of methane/water interfacial properties.

Miqueu C, Míguez JM, Piñeiro MM, Lafitte T, Mendiboure B.

J Phys Chem B. 2011 Aug 11;115(31):9618-25. doi: 10.1021/jp202276k. Epub 2011 Jul 15.

PMID:
21718009
[PubMed]
19.

Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: the role of the quadrupole.

Pérez-Sánchez G, González-Salgado D, Piñeiro MM, Vega C.

J Chem Phys. 2013 Feb 28;138(8):084506. doi: 10.1063/1.4792443.

PMID:
23464159
[PubMed]
20.

Molecular simulation of water removal from simple gases with zeolite NaA.

Csányi E, Ható Z, Kristóf T.

J Mol Model. 2012 Jun;18(6):2349-56. doi: 10.1007/s00894-011-1253-7. Epub 2011 Oct 8.

PMID:
21983802
[PubMed - indexed for MEDLINE]

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