Volume 34; Issue 2

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Molecular Simulation
Volume 34; Issue 2

Molecular Simulation

Volume 34; Issue 2

1

Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†

Heath Turner, C., Brennan, John K., Lísal, Martin, Smith, William R., Karl Johnson, J., Gubbins, Keith E.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 1.02 MB

english, 2008

2

Molecular dynamics simulation of ion selectivity process in nanopores

Liu, Hongmei, Jameson, Cynthia J., Murad, Sohail

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 379 KB

english, 2008

3

Recent advances in molecular simulation

Delhommelle, Jerome

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 58 KB

english, 2008

4

Estimating the conductivity of a nanoconfined liquid subjected to an experimentally accessible external field

Desgranges, Caroline, Delhommelle, Jerome

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 149 KB

english, 2008

5

Inferring transferable intermolecular potential models

Ucyigitler, Sinan, Camurdan, Mehmet C., Turkay, Metin, Richard Elliott, J.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 172 KB

english, 2008

6

Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks

Hemelsoet, K., Van Speybroeck, V., Van Geem, K.M., Marin, G.B., Waroquier, M.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 220 KB

english, 2008

7

Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline

Nieto-Draghi, Carlos, Bocahut, Anthony, Creton, Benoît, Have, Pascal, Ghoufi, Aziz, Wender, Aurélie, Boutin, Anne, Rousseau, Bernard, Normand, Laurent

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 624 KB

english, 2008

8

Comparison of perfluoropolyethers and n -alkanes under shear via nonequilibrium molecular dynamics simulation

Jiang, B., Kim, J.M., Keffer, D.J., Edwards, B.J.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 734 KB

english, 2008

9

The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ from ab initio molecular dynamics simulations

Qian, Xianghong

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 1.58 MB

english, 2008

10

Phonon interactions in zeolites mediated by anharmonicity and adsorbed molecules

Chen, Chia-Yi, Kopelevich, Dmitry I.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 472 KB

english, 2008

11

Structure and dynamics of Ti–Al–H compounds in Ti-doped NaAlH 4

Dathara, G.K.P., Mainardi, D.S.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 760 KB

english, 2008