04429nam a22004575i 4500 978-1-4020-5372-6 DE-He213 20260521092122.0 cr nn 008mamaa 100301s2007 ne | s |||| 0|eng d 9781402053726 99781402053726 10.1007/1-4020-5372-X doi Sokalski, W. Andrzej. editor. Molecular Materials with Specific Interactions - Modeling and Design [electronic resource] / edited by W. Andrzej Sokalski. Dordrecht : Springer Netherlands, 2007. IX, 597 p. online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda Challenges and Advances in Computational Chemistry and Physics ; 4 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. "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 properties and putting into practice rational design of new materials. One of the first requirements to initiate the molecular modeling of molecular materials is an accurate and realistic description of the electronic structure, intermolecular interactions and chemical reactions at microscopic and macroscopic scale. Therefore the first four chapters contain an extensive introduction into the latest theories of intermolecular interactions, functional density techniques, microscopic and mezoscopic modeling techniques as well as first-principle molecular dynamics. In the following chapters, techniques bridging microscopic and mezoscopic modeling scales are presented. The authors then illustrate various successful applications of molecular design of new materials, drugs, biocatalysts, etc. before presenting challenging topics in molecular materials design. This book is an excellent source of information for professionals involved in research in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology. It will benefit graduates, as well as undergraduate students exposed to the above research areas. CHEMISTRY. ANALYTICAL BIOCHEMISTRY. NANOTECHNOLOGY. CHEMISTRY. MATERIALS SCIENCE. COMPUTER APPLICATIONS IN CHEMISTRY. ANALYTICAL CHEMISTRY. NANOTECHNOLOGY. SpringerLink (Online service) Springer eBooks Printed edition: 9781402053719 Challenges and Advances in Computational Chemistry and Physics ; 4 http://dx.doi.org/10.1007/1-4020-5372-X Ver el texto completo en las instalaciones del CICY ZDB-2-CMS ddc ER 37181 37181 0 0 ddc 0 0 LE CICY CICY EL 2025-10-06 0 2025-10-06 08:45:20 2025-10-06 ER