Publications

Author:
Year:

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"Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid"
Mario G. Del Pópolo and Ruth M. Lynden-Bell and Jorge Kohanoff, March 2005
doi:10.1021/jp044414g

"Classical computation with quantum systems"
P. Delaney and J.C. Greer, November 2005
doi:10.1098/rspa.2005.1565

"Symmetry, delocalization, and molecular conductance"
P. Delaney and M. Nolan and J. C. Greer, January 2005
doi:10.1063/1.1836754

"Size-Dependent Maximum in Ion Conductivity:  The Levitation Effect Provides an Alternative Explanation"
Pradip Kr. Ghorai and S. Yashonath and R. M. Lynden-Bell, April 2005
doi:10.1021/jp044605j

"Simulation of the surface structure of butylmethylimidazolium ionic liquids"
R. M. Lynden-Bell and M. Del Pópolo, December 2005
doi:10.1039/b514848k

" Computational Investigation of Order, Structure, and Dynamics in Modified Water Models † "
R. M. Lynden-Bell and Pablo G. Debenedetti, April 2005
doi:10.1021/jp0458553

"Density functional theory study of alloy element interstitials in Al"
T. P. C. Klaver and J. H. Chen, February 2005
doi:10.1007/s10820-005-1526-5

"Arrow diagram approach to nonorthogonal electron group functions in extended systems"
Yu Wang and Lev Kantorovich, December 2005
doi:10.1088/0953-8984/18/1/022

"Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics"
Andersson,S and Gruening,M. and, 2004

"Improved Description of Chemical Barriers with Generalized Gradient Approximations (GGAs) and Meta-GGAs "
Gruening,M. and Gritsenko,O. and Baerends,E. and, 2004

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