Computational Methods in Catalysis and Materials Science: An - download pdf or read online

By Rutger A. van Santen, Philippe Sautet

ISBN-10: 3527320326

ISBN-13: 9783527320325

ISBN-10: 3527625488

ISBN-13: 9783527625482

Content material:
Chapter 1 From Hartree–Fock to Electron Correlation: program to Magnetic structures (pages 1–21): Vincent Robert, Mikael Kepenekian, Jean?Baptiste Rota, Marie?Laure Bonnet and Boris Le Guennic
Chapter 2 easy points of Density useful concept (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 procedure, and Hybrid Functionals (pages 61–76): Martijn Marsman
Chapter five Periodic Linear mixture of Atomic Orbitals and Order?N tools (pages 77–92): Emilio Artacho
Chapter 6 Ab Initio Molecular Dynamics (pages 93–120): Marcella Iannuzzi
Chapter 7 Molecular Simulation recommendations 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: recommendations 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 shipping approaches in Polymer Electrolyte gas Cells: Insights from Multiscale Molecular Simulations (pages 321–339): Kourosh Malek
Chapter sixteen program of the DFT solution to the research 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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Extra info for Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

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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. MRS Bull. 2000, 25, 66. , Sessoli, R. Angew. Chem. Int. Ed. 2003, 42, 268. , Gatteschi, D. Angew. Chem. Int. Ed. 2005, 44, 5817. , Perdew, J. , Csonka, G. I. J. Phys. Chem. A 2005, 109, 11015. , Sauer, J. Chem. Phys. Lett. 2004, 387, 388. , Sauer, J. Phys. Chem. Chem. Phys. 2006, 8, 3955. , Oppenheimer, R.

Minimizing the Kohn–Sham energy subject to the constraint of orthonormal orbitals gives Eq. 7), but with vs (r) = vext (r) + vxc (r), where the xc-potential is the functional derivative3) of the xc-energy, vxc (r) = δExc [ρ] . 10) The success of the applied DFT is due to the quality of available approximations for the xc-energy. Reviewing all of these approximations would be a chapter in and of itself and so we refer the reader to other works for a more complete treatment [44, 45]. However, we do need to say a few words here about some of the approximations because of their use in TDDFT calculations.

Bednorz, J. , M¨uller, K. A. Z. Phys. B: Condens. Matter 1986, 64, 189. Dagotto, E. Rev. Mod. Phys. 1994, 66, 763. Nagaosa, N. Science 1997, 275, 1078. , Hill, J. , Tokura, Y. Nature 1997, 386, 813. , Tokura, Y. Nature 1997, 388, 50. , Menovsky, A. , Mydosh, J. A. Science 1999, 285, 1540. , Tokura, Y. Annu. Rev. Mater. Sci. 2000, 30, 451. Yoo, Y. -D. Nature 2000, 406, 704. , Moreo, A. Phys. Rep. 2001, 344, 1. Kahn, O. Molecular Magnetism; New York, Wiley-VCH, 1993. , Pini, M. , Novak, M. A. Angew.

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


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