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001 978-1-4020-5372-6
003 DE-He213
005 20161121231137.0
007 cr nn 008mamaa
008 100301s2007 ne | s |||| 0|eng d
020 _a9781402053726
_9978-1-4020-5372-6
024 7 _a10.1007/1-4020-5372-X
_2doi
050 4 _aQC170-197
050 4 _aQC717.6-718.8
072 7 _aPHM
_2bicssc
072 7 _aSCI074000
_2bisacsh
072 7 _aSCI051000
_2bisacsh
082 0 4 _a539
_223
245 1 0 _aMolecular Materials with Specific Interactions – Modeling and Design
_h[electronic resource] /
_cedited by W. Andrzej Sokalski.
264 1 _aDordrecht :
_bSpringer Netherlands,
_c2007.
300 _aIX, 597 p.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aChallenges and Advances in Computational Chemistry and Physics ;
_v4
505 0 _aTheory 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.
520 _a"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.
650 0 _aPhysics.
650 0 _aAnalytical chemistry.
650 0 _aChemoinformatics.
650 0 _aAtoms.
650 0 _aMaterials science.
650 0 _aNanotechnology.
650 1 4 _aPhysics.
650 2 4 _aAtomic, Molecular, Optical and Plasma Physics.
650 2 4 _aMaterials Science, general.
650 2 4 _aComputer Applications in Chemistry.
650 2 4 _aAnalytical Chemistry.
650 2 4 _aNanotechnology.
700 1 _aSokalski, W. Andrzej.
_eeditor.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9781402053719
830 0 _aChallenges and Advances in Computational Chemistry and Physics ;
_v4
856 4 0 _uhttp://dx.doi.org/10.1007/1-4020-5372-X
912 _aZDB-2-CMS
950 _aChemistry and Materials Science (Springer-11644)
999 _c509229
_d509229