Molecular Materials with Specific Interactions - Modeling and Design by W. Andrzej SokalskiMolecular Materials with Specific Interactions - Modeling and Design by W. Andrzej Sokalski

Molecular Materials with Specific Interactions - Modeling and Design

EditorW. Andrzej Sokalski

Paperback | November 11, 2010

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Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides 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.

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Title:Molecular Materials with Specific Interactions - Modeling and DesignFormat:PaperbackDimensions:606 pages, 9.02 × 5.98 × 0.68 inPublished:November 11, 2010Publisher:Springer NetherlandsLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:9048173531

ISBN - 13:9789048173532

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Table of Contents

Preface1. Theory of Intermolecular Forces: An Introductory Account, Robert Moszynski2. Hohenberg-Kohn-Sham Density Functional Theory, Tomasz A. Wesolowski3. Selected Microscopic and Mezoscopic Modelling Tools and Models - An Overview, Magdalena Gruziel, Piotr Kmiec, Joanna Trylska, and Bogdan Lesyng4. Modeling Chemical Reactions with First-Principle Molecular Dynamics, Artur Michalak and Tom Ziegler5. Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling, Adrian J. Mulholland and Ian M. Grant6. Computational Determination of The Relative Free Energy of Binding - Application to Alanine Scanning Mutagenesis 305, Irina S. Moreira, Pedro A. Fernandes, and Maria J. Ramos7. Substrate-Enzyme Interactions From Modeling and Isotope Effects, Renata A. Kwiecien, Andrzej Lewandowicz and Piotr Paneth8. From Inhibitors of Lap to Inhibitors of Pal: Lessons from Molecular Modeling and Experimental Interface, Lukasz Berlicki, Jolanta Grembecka, Edyta Dyguda-Kazimierowicz, Pawel Kafarski, W. Andrzej Sokalski9. Theoretical Studies of the Transition States Along The Reaction Coordinates of [Nife] Hydrogenase, Hiroshi Nakano, Pawel Szarek, Kentaro Doi, and Akitomo Tachibana10. Bacteriorhodopsin Energy Landscape: Current Status, V. Renugopalakrishnan11. Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors, SLawomir Filipek, Anna Modzelewska and Krystiana A. Krzysko12. Molecular Dynamics Simulations of Hydrogen Adsorption in Finite and Infinite Bundles of Single Walled Carbon Nanotubes, Hansong Cheng, Alan C. Cooper, Guido P. Pez, Milen K. Kostov, M. Todd Knippenberg, Pamela Piotrowski, and Steven J. Stuart13. The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Tansmission of Electronic Effects, Peter Politzer, Jane S. Murray, Pat Lane, and Monica C. Concha14. Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces, Jian-Ge Zhou and Frank Hagelberg15. Recent Advances in Fullerene Deposition on Semiconductor Surfaces, C.G. Zhou, L.C. Ning, J.P. Wu, S.J. Yao, Z.B. Pi, Y.S. Jiang, H. Cheng16. A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes, Andrea Michalkova, Leonid Gorb and Jerzy Leszczynski