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

Chemical Engineering

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 simple facets of Density practical 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 strategy, and Hybrid Functionals (pages 61–76): Martijn Marsman
Chapter five Periodic Linear blend 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 options 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 concept 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: idea 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 structures (pages 295–320): Kourosh Malek, Thijs J. H. Vlugt and Berend Smit
Chapter 15 shipping methods in Polymer Electrolyte gasoline Cells: Insights from Multiscale Molecular Simulations (pages 321–339): Kourosh Malek
Chapter sixteen program of the DFT technique 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

Show description

Read Online or Download Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers PDF

Similar chemical engineering books

Putting Biotechnology to Work: Bioprocess Engineering

The power of the USA to maintain a dominant worldwide place in biotechnology lies in keeping its primacy in simple life-science examine and constructing a robust source base for bioprocess engineering and bioproduct production. This booklet examines the prestige of bioprocessing and biotechnology within the usa; present bioprocess expertise, items, and possibilities; and demanding situations of the longer term and what needs to be performed to satisfy these demanding situations.

New Directions in Bioprocess Modeling and Control: Maximizing Process Analytical Technology Benefits

Versions supply merits even earlier than they're wear line. in accordance with years of expertise, the authors exhibit in New instructions in Bioprocess Modeling and keep watch over that major advancements may end up from the method wisdom and perception which are received whilst construction experimental and first-principle types for method tracking and keep an eye on.


The single booklet to supply a whole survey -- from the crystallographic basics correct as much as fresh high-tech functions in aerospace expertise. Following a normal creation to the subject, the authors pass directly to disguise the crystal chemistry of mullite and similar stages, in addition to its easy homes, section equilibria and balance.

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

Example text

Phys. Lett. 2004, 387, 388. , Sauer, J. Phys. Chem. Chem. Phys. 2006, 8, 3955. , Oppenheimer, R. Annal. Phys. 1927, 84, 457. , Attila, N. S. Modern Quantum Chemistry; New York, Dover, 1982. 19 20 1 From Hartree–Fock to Electron Correlation: Application to Magnetic Systems 35 Neese, F. ORCA – An Ab Initio, Den- 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 sity Functional and Semi-Empirical Program Package, Max-Planck Institute for Bioinorganic Chemistry, M¨ulheim an der Ruhr, Germany, 2005.

1981, 103, 4007. Calzado, C. , Malrieu, J. , Caballol, R. J. Chem. Phys. 2002, 116, 2728. Calzado, C. , Malrieu, J. , Caballol, R. J. Chem. 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.

Hence, ρ(r, t) determines the time-dependent Hamiltonian up to an additive ˆ + C(t) ← ρ(r, t). 3 Technology for the wavefunction can always be integrated provided we know the initial wavefunction, 0 , at time t0 to obtain (t) = [ρ, 0 ](t)eiφ(t) , where the phase t factor is given by φ(t) = t0 C(t ) dt . If our system is in its ground state at time t0 , then we can use eHK1 to remove the dependence on 0 to obtain (t) = [ρ](t)eiφ(t) . Thanks to RK1 we have that the external potential of the real system is a functional of the density.

Download PDF sample

Rated 4.73 of 5 – based on 3 votes