Molecular Simulation

Guest Editorial: Industrial Applications of Molecular Simulation
pp. 71-72(2)
Author: Meunier, M.

Molecular simulation study on sorption and diffusion processes in polymeric pervaporation membrane materials
pp. 73-83(11)
Authors: Schepers, C.; Hofmann, D.

Thermodynamics of pyrope-majorite, Mg 3 Al 2 Si 3 O 12 -Mg 4 Si 4 O 12 , solid solution from atomistic model calculations
pp. 85-99(15)
Authors: Vinograd, V. L.; Winkler, B.; Putnis, A.; Kroll, H.; Milman, V.; Gale, J. D.; Fabrichnaya, O. B.

Chemical mechanisms in hydrogen sulfide decomposition to hydrogen and sulfur
pp. 101-108(8)
Authors: Plummer, Mark A.; Cowley, Scott W.

Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids
pp. 109-115(7)
Authors: Derecskei, B.; Derecskei-Kovacs, A.

The conductor-like screening model for polymers and surfaces
pp. 117-123(7)
Author: Delley, B.

Predicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR models
pp. 125-134(10)
Authors: Adams, N.; Clauss, J.; Meunier, M.; Schubert, U.S.

Towards an understanding of the behavior of silanes on glass: an atomistic simulation study of glass surfaces
pp. 135-143(9)
Authors: Vyas, S.; Dickinson, J.E.; Armstrong-Poston, E.

Molecular simulation of realistic membrane models of alkylated PEEK membranes
pp. 145-154(10)
Authors: Tocci, E.; Pullumbi, P.

Comparative behavior of Pd and Ag deposition phenomenon on clean α-Al 2 O 3 (001) surface—A first principle study
pp. 155-162(8)
Author: Chatterjee, A.

Molecular modeling study of sulfonated SIBS triblock copolymers
pp. 163-172(10)
Authors: Andzelm, Jan; Sloan, James; Napadensky, Eugene; Mcknight, Steven; Rigby, David