Molecular Materials with Specific Interactions - Modeling and Design

Theory of Intermolecular Forces: an Introductory Account.- Hohenberg-Kohn-Sham Density Functional Theory.- Selected Microscopic and Mezoscopic Modelling Tools and Models – an Overview.- Modeling Chemical Reactions with First-Principle Molecular Dynamics.- Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling.- Computational Determination of the Relative Free Energy of Binding – Application to Alanine Scanning Mutagenesis.- Substrate-Enzyme Interactions from Modeling and Isotope Effects.- From Inhibitors of Lap to Inhibitors of Pal.- Theoretical Studies of the Transition States Along the Reaction Coordinates of [NIFE] Hydrogenase.- Bacteriorhodopsin Energy Landscape: Current Status.- Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors.- Molecular Dynamics Simulations of Hydrogen Adsorption in Finite and Infinite Bundles ofSingle Walled Carbon Nanotubes.- The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects.- Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces.- Recent Advances in Fullerene Deposition on Semiconductor Surfaces.- A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes.