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" Multiscale molecular methods in applied chemistry / "
volume editors, Barbara Kirchner, Jadran Vrabec ; with contributions by R. Abrol ... [et al.].
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BL
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| Record Number
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690495
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b512684
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| Title & Author
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Multiscale molecular methods in applied chemistry /\ volume editors, Barbara Kirchner, Jadran Vrabec ; with contributions by R. Abrol ... [et al.].
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| Publication Statement
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Heidelberg ;New York :: Springer,, [2012]
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, ©2012
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| Series Statement
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Topics in current chemistry,; 307
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1 online resource (xii, 326 pages) :: illustrations (chiefly color).
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| ISBN
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364224968X (electronic bk.)
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: 9783642249686 (electronic bk.)
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3642249671
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9783642249679
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| Bibliographies/Indexes
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Includes bibliographical references and index
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| Contents
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First-principles-based multiscale, multiparadigam molecular mechanics and dynamics methods for describing complex chemical processes / Andres Jaramillo-Botero, Robert Nielsen, Ravi Abrol, Julis Su, Tod Pascal, Jonathan Mueller, and William A. Goddard III -- Dynamic QM/MM: a hybrid approach to simulating gas-liquid interactions / Scott Yockel and George C. Schatz -- Multiscale modelling in computational heterogeneous catalysis / F.J. Keil -- Real-world predictions from ab initio molecular dynamics simulations / Barbara Kirchner, Philipp J. di Dio, and Jürg Hutter -- Nanoscale wetting under electric field from molecular simulations / Christopher D. Daub, Dusan Bratko, and Alenka Luzar -- Molecular simulations of retention in chromatographic systems: use of biased Monte Carlo techniques to access multiple time and length scales / Jake L. Rafferty, J. Ilja Siepmann, and Mark R. Schure -- Thermodynamic properties for applications in chemical industry via classical force fields / Gabriela Guevara-Carrion, Hans Hasse, and Jadan Vrabec -- Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes / Luigi Delle Site, Christian Holm, and Nico F.A. van der Vegt -- Coarse-grained modeling for macromolecular chemistry / Hossein Ali Karimi-Varzaneh and Florian Müller-Plathe
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| Subject
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Catalysis.
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Molecular dynamics.
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Nanostructured materials.
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| Dewey Classification
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541/.2
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| LC Classification
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QP517.M65M85 2012eb
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Abrol, R., (Ravi)
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Kirchner, Barbara,Prof. Dr.
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Vrabec, Jadran.
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Ohio Library and Information Network.
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