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Computational methods in catalysis and materials science

Author: R A van Santen; Philippe Sautet; Wiley InterScience (Online service)
Publisher: Weinheim : Wiley-VCH ; Chichester : John Wiley [distributor], ©2009.
Edition/Format:   eBook : Document : Conference publication : EnglishView all editions and formats
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Genre/Form: Electronic books
Conference papers and proceedings
Congresses
Additional Physical Format: Print version:
Computational methods in catalysis and materials science.
Weinheim : Wiley-VCH ; Chichester : John Wiley [distributor], ©2009
(OCoLC)310153856
Material Type: Conference publication, Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: R A van Santen; Philippe Sautet; Wiley InterScience (Online service)
ISBN: 9783527625482 3527625488
OCLC Number: 441894218
Notes: "This book contains a collection of chapters based on lectures presented at the IDECAT graduate summer school 'Computational methods and applications in catalysis and materials science' held September 2007 at the island Porquerolles in France."--Page xiii.
Description: 1 online resource (xviii, 455 pages) : illustrations (some color)
Contents: From Hartree-Fock to electron correlation: application to magnetic systems / Vincent Robert [and others] --
Basic aspects of density functional theory / Evert Jan Baerends, Philippe Sautet, and Rutger van Santen --
TDDFT for excited states / Mark E. Casida --
Periodic systems, plane waves, the PAW method, and hybrid functionals / Martijn Marsman --
Periodic linear combination of atomic orbitals and order-N methods / Emilio Artacho --
Ab initio molecular dynamics / Marcella Iannuzzi --
Molecular simulation techniques using classical force fields / Thijs J.H. Vlugt, Kourosh Malek, and Berend Smit --
Coarse-grained molecular dynamics / Albert Jan Markvoort --
Reactive force fields: concepts of ReaxFF / Adri van Duin --
Kinetic Monte Carlo / Tonek Jansen --
Theory of elastic and inelastic electron tunneling / Marie-Laure Bocquet [and others] --
X-ray spectroscopy calculations within Kohn-Sham DFT: theory and applications / Mikael Leetmaa [and others] --
Basics of Crystallography / Klaus Hermann --
Adsorption and diffusion in porous systems / Kourosh Malek, Thijs J.H. Vlugt, and Berend Smit --
Transport processes in polymer electrolyte fuel cells: insights from multiscale molecular simulations / Kourosh Malek --
Application of the DFT method to the study of intramolecular Palladium shifts in aryl and polyaryl complexes / Alain Dedieu, and Antonio J. Mota --
Combining electronic structure calculations and spectroscopy to unravel the structure of grafted organometallic complexes / Raphael Wischert [and others] --
Physical and chemical properties of Oxygen at Vanadium and Molybdenum Oxide surfaces: theoretical case studies / Klaus Hermann --
Modeling catalytic reactivity in heterogeneous catalysis / Rutger A. van Santen --
Conclusion: challenges to computational catalysis / Rutger A. van Santen and Philippe Sautet.
Responsibility: edited by Rutger A. van Santen and Philippe Sautet.

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