Molecular Simulation

Implementation of a Z -matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption
pp. 595-600(6)
Authors: Hoft, R. C.; Gale, J. D.; Ford, M. J.

Molecular dynamics simulation of reorientation of polyethylene chains under a high magnetic field
pp. 601-608(8)
Authors: Al-Haik, M. S.; Hussaini, M. Y.

Monte-Carlo simulations of strongly interacting dipolar fluids between two conducting walls
pp. 609-621(13)
Author: Klapp, Sabine H. L.

Quantum mechanical study of the inclusion process of adamantanol isomers by l-tryptophan-modified--cyclodextrin
pp. 623-631(9)
Authors: Castro, E. A.; Barbiric, D. A. J.; Nascimento, C. S.; De Almeida, W. B.; Dos Santos, H. F.; Coscarello, E.

Molecular simulation of self-assembly of hydrophilic functionalized aromatics in aqueous solutions
pp. 633-642(10)
Author: Mohanty, S.

LysinebasedTrypsinActSite(LysTAS): A configurational tool of the TINKER software to evaluate Lysine based branched cyclic peptides as potential chymotrypsin-mimetics
pp. 643-644(2)
Authors: Tatsis, V. A.; Stavrakoudis, A.; Demetropoulos, I. N.

Molecular dynamics study of the thermal conductivity of nanoscale argon films
pp. 645-649(5)
Authors: Liu, Q.-X.; Jiang, P.-X.; Xiang, H.

Modeling the effects of particles, interstitials, vacancies and tip geometry on indentation-induced plasticity
pp. 651-656(6)
Authors: Mukherjee, S.; Khraishi, T.; Shen, Y.-L.

Simulating the vapour–liquid equilibria of 1,4-dioxane
pp. 657-662(6)
Authors: Yazaydin, A. O.; Thompson, R. W.

Fully exohydrogenated Si 60 fullerene cage
pp. 663-666(4)
Authors: Wang, L.; Li, D.; Yang, D.

Differentiation of adenine non-planarity in valence molecular orbitals
pp. 667-673(7)
Authors: Downton, M. T.; Wang, F.