'Ab initio molecular dynamics' presentation slideshows

Heterogeneous Surface Reactions in the Troposphere: Isomerization and Ionization of N 2 O 4 on ice and silic

Heterogeneous Surface Reactions in the Troposphere: Isomerization and Ionization of N 2 O 4 on ice and silica particles. Hanna Lignell Winter School in Theoretical Chemistry December 15, 2010 University of Helsinki, Finland. Outline. Atmosphere

699 views • 53 slides

Comparison of Born-Oppenheimer and Atom-Centered Density Matrix Propagation Methods for Ab Initio Molecular Dynamics

Comparison of Born-Oppenheimer and Atom-Centered Density Matrix Propagation Methods for Ab Initio Molecular Dynamics. H. Bernhard Schlegel Dept. of Chemistry, Wayne State U. Detroit, Michigan 48202, USA. Approaches for Ab Initio Molecular Dynamics. Born-Oppenheimer Dynamics

742 views • 37 slides

Advanced simulations and Software Prof. Stoyan Markov Dr. Peicho Petkov

Advanced simulations and Software Prof. Stoyan Markov Dr. Peicho Petkov. Areas covered by the software and libraries installed on the IBM BlueGene/P at Bulgarian National Supercomputing Center. Computional chemistry, biochemistry, pharmacy and material science.

585 views • 27 slides

Molecular Dynamics at Constant Temperature and Pressure

Molecular Dynamics at Constant Temperature and Pressure. Section 6.7 in M.M. Introduction. Molecular mechanics simulations usually sample the microcanonical (constant NVE) ensemble .

866 views • 26 slides

Solvent effects on ion pairing and photoionization in water

220 views • 21 slides