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Computational Methods in Catalysis and Materials Science: An by Rutger A. van Santen, Philippe Sautet

By Rutger A. van Santen, Philippe Sautet

Content material:
Chapter 1 From Hartree–Fock to Electron Correlation: program to Magnetic platforms (pages 1–21): Vincent Robert, Mikael Kepenekian, Jean?Baptiste Rota, Marie?Laure Bonnet and Boris Le Guennic
Chapter 2 easy points of Density useful conception (pages 23–32): Evert Jan Baerends, Dr. Philippe Sautet and Prof. Dr. Rutger van Santen
Chapter three TDDFT for Excited States (pages 33–59): Mark E. Casida
Chapter four Periodic structures, airplane Waves, the PAW strategy, and Hybrid Functionals (pages 61–76): Martijn Marsman
Chapter five Periodic Linear blend of Atomic Orbitals and Order?N equipment (pages 77–92): Emilio Artacho
Chapter 6 Ab Initio Molecular Dynamics (pages 93–120): Marcella Iannuzzi
Chapter 7 Molecular Simulation innovations utilizing Classical strength Fields (pages 121–149): Thijs J. H. Vlugt, Kourosh Malek and Berend Smit
Chapter eight Coarse?Grained Molecular Dynamics (pages 151–166): Albert Jan Markvoort
Chapter nine Reactive strength Fields: options of ReaxFF (pages 167–181): Adri van Duin
Chapter 10 Kinetic Monte Carlo (pages 183–197): Tonek Jansen
Chapter eleven idea of Elastic and Inelastic Electron Tunneling (pages 199–219): Marie?Laure Bocquet, Herve Lesnard, Serge Monturet and Nicolas Lorente
Chapter 12 X?Ray Spectroscopy Calculations inside of Kohn–Sham DFT: conception and functions (pages 221–264): Mikael Leetmaa, Mathias Ljungberg, Anders Nilsson and Lars Gunnar Moody Pettersson
Chapter thirteen fundamentals of Crystallography (pages 265–294): Klaus Hermann
Chapter 14 Adsorption and Diffusion in Porous platforms (pages 295–320): Kourosh Malek, Thijs J. H. Vlugt and Berend Smit
Chapter 15 delivery procedures in Polymer Electrolyte gasoline Cells: Insights from Multiscale Molecular Simulations (pages 321–339): Kourosh Malek
Chapter sixteen software of the DFT technique to the learn of Intramolecular Palladium Shifts in Aryl and Polyaryl Complexes (pages 341–357): Alain Dedieu and Antonio J. Mota
Chapter 17 Combining digital constitution Calculations and Spectroscopy to solve the constitution of Grafted Organometallic Complexes (pages 359–374): Raphael Wischert, Christophe Coperet, Francoise Delbecq and Dr. Philippe Sautet
Chapter 18 actual and Chemical homes of Oxygen at Vanadium and Molybdenum Oxide Surfaces: Theoretical Case stories (pages 375–415): Klaus Hermann
Chapter 19 Modeling Catalytic Reactivity in Heterogeneous Catalysis (pages 417–439): Prof. Dr. Rutger A. van Santen
Chapter 20 end: demanding situations to Computational Catalysis (pages 441–446): Prof. Dr. Rutger A. van Santen and Dr. Philippe Sautet

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Additional info for Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

Sample text

I. Coord. Chem. Rev. 2007, 251, 379. , Norman, J. G. J. Chem. Phys. 1979, 70, 4903. Noodleman, L. J. Chem. Phys. 1981, 74, 5737. , Case, D. A. Adv. Inorg. Chem. 1992, 38, 423. , Peng, C. , Case, D. -M. Coord. Chem. Rev. 1995, 144, 199. , Maynau, D. Inorg. Chem. 2006, 45, 3212. Ghosh, A. J. Biol. Inorg. Chem. 2006, 11, 712. , Vancoillie, S. J. Chem. Phys. 2006, 125, 124303. , de P. R. , Malrieu, J. P. J. Phys. Chem. A 1997, 101, 7860. , Martinez, C. J. Science 1998, 279, 44. , Hendrickson, D. , Sessoli, R.

Soc. 2001, 123, 10012. , Wieghardt, K. , Neese, F. J. Am. Chem. Soc. 2003, 125, 10997. , Wieghardt, K. Inorg. Chem. 2002, 41, 4179. , Wieghardt, K. Inorg. Chem. 2002, 41, 4295. , Wieghardt, K. Inorg. Chem. 2003, 42, 1045. , Wieghardt, K. J. Am. Chem. Soc. 2003, 125, 1293. , Neese, F. Dalton Trans. 2007, 1552. , Solans, X. Inorg. Chem. 1992, 31, 1726. , Caneschi, A. Angew. Chem. Int. Ed. 1993, 32, 1046. , Rojo, T. Coord. Chem. Rev. 1999, 193–195, 1027. , Goher, M. A. S. , M. ; Wiley-VCH: Weinheim, 2002.

Phys. 2002, 116, 3985. Bartlett, R. , Musial, M. Rev. Mod. Phys. 2007, 79, 291. Collins, T. , Uffelman, E. S. Angew. , Int. Ed. Engl. 1989, 28, 1509. Kostka, K. , Fox, B. , Hendrich, M. , Collins, T. , Rickard, C. E. , Wright, L. , Munck, E. J. Am. Chem. Soc. 1993, 115, 6746. , Wieghardt, K. J. Am. Chem. Soc. 1999, 121, 4859. Grapperhaus, C. , Wieghardt, K. Inorg. Chem. 2000, 39, 5306. , Ghosh, A. Inorg. Chem. 2006, 45, 4910. 54 Berry, J. , 55 56 57 58 59 60 61 62 63 64 65 66 67 68 George, S. , Wieghardt, K.

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