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Molecular Materials with Specific Interactions - Modeling and Design

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.

Gedetalleerde informatie over het boek. - Molecular Materials with Specific Interactions - Modeling and Design


EAN (ISBN-13): 9789048173532
ISBN (ISBN-10): 9048173531
Gebonden uitgave
pocket book
Verschijningsjaar: 2010
Uitgever: Springer
608 Bladzijden
Gewicht: 0,906 kg
Taal: eng/Englisch

Boek bevindt zich in het datenbestand sinds 2011-03-01T16:26:32+01:00 (Amsterdam)
Detailpagina laatst gewijzigd op 2021-04-29T11:14:58+02:00 (Amsterdam)
ISBN/EAN: 9789048173532

ISBN - alternatieve schrijfwijzen:
90-481-7353-1, 978-90-481-7353-2


Gegevens van de uitgever

Auteur: W. Andrzej Sokalski
Titel: Challenges and Advances in Computational Chemistry and Physics; Molecular Materials with Specific Interactions - Modeling and Design
Uitgeverij: Springer; Springer Netherland
597 Bladzijden
Verschijningsjaar: 2010-11-11
Dordrecht; NL
Gedrukt / Gemaakt in
Gewicht: 0,906 kg
Taal: Engels
185,03 € (DE)

BC; Previously published in hardcover; Hardcover, Softcover / Physik, Astronomie/Atomphysik, Kernphysik; Atom- und Molekularphysik; Verstehen; Fulleren; Nanotube; bionanotechnology; carbon nanotubes; computational chemistry; molecular materials design; molecular modeling; rational design; C; Atomic, Molecular, Optical and Plasma Physics; Materials Science, general; Computer Applications in Chemistry; Analytical Chemistry; Nanotechnology; Atomic, Molecular and Chemical Physics; Materials Science; Computational Chemistry; Analytical Chemistry; Nanotechnology; Chemistry and Materials Science; Materialwissenschaft; Chemoinformatik; Analytische Chemie; Nanotechnologie; BB

Preface 1. Theory of Intermolecular Forces: An Introductory Account, Robert Moszynski 2. Hohenberg-Kohn-Sham Density Functional Theory, Tomasz A. Wesolowski 3. Selected Microscopic and Mezoscopic Modelling Tools and Models – An Overview, Magdalena Gruziel, Piotr Kmiec, Joanna Trylska, and Bogdan Lesyng 4. Modeling Chemical Reactions with First-Principle Molecular Dynamics, Artur Michalak and Tom Ziegler 5. Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling, Adrian J. Mulholland and Ian M. Grant 6. Computational Determination of The Relative Free Energy of Binding – Application to Alanine Scanning Mutagenesis 305, Irina S. Moreira, Pedro A. Fernandes, and Maria J. Ramos 7. Substrate-Enzyme Interactions From Modeling and Isotope Effects, Renata A. Kwiecien, Andrzej Lewandowicz and Piotr Paneth 8. 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 Sokalski 9. Theoretical Studies of the Transition States Along The Reaction Coordinates of [Nife] Hydrogenase, Hiroshi Nakano, Pawel Szarek, Kentaro Doi, and Akitomo Tachibana 10. Bacteriorhodopsin Energy Landscape: Current Status, V. Renugopalakrishnan 11. Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors, SLawomir Filipek, Anna Modzelewska and Krystiana A. Krzysko 12. 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. Stuart 13. 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. Concha 14.Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces, Jian-Ge Zhou and Frank Hagelberg 15. 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. Cheng 16. A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes, Andrea Michalkova, Leonid Gorb and Jerzy Leszczynski

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