Molecular Materials with Specific Interactions – Modeling and Design
"Molecular Materials with Specific Interactions: Modeling and Design" has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular...
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| Format: | Electronic eBook |
| Language: | English |
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Dordrecht :
Springer Netherlands,
2007.
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| Series: | Challenges and Advances in Computational Chemistry and Physics ;
4 |
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| Online Access: | Full Text via HEAL-Link |
Table of Contents:
- 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.
