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

1, 2009

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Computational methods in catalysis and materials science

2009

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Optically active nitrogen ligands in asymmetric catalysis. Effect of nitrogen substitution on the enantioselective hydride transfer reduction of acetophenone

Journal of organometallic chemistry, 1998-09, Vol.567 (1), p.133-136

1998

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Theory of Elastic and Inelastic Electron Tunneling

Computational Methods in Catalysis and Materials Science, 2009, p.199-219

2009

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Reactive Force Fields: Concepts of ReaxFF

Computational Methods in Catalysis and Materials Science, 2009, p.167-181

2009

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TDDFT for Excited States

Computational Methods in Catalysis and Materials Science, 2009, p.33-59

2009

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Conclusion: Challenges to Computational Catalysis

Computational Methods in Catalysis and Materials Science, 2009, p.441-446

2009

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Physical and Chemical Properties of Oxygen at Vanadium and Molybdenum Oxide Surfaces: Theoretical Case Studies

Computational Methods in Catalysis and Materials Science, 2009, p.375-415

2009

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Coarse‐Grained Molecular Dynamics

Computational Methods in Catalysis and Materials Science, 2009, p.151-166

2009

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Kinetic Monte Carlo

Computational Methods in Catalysis and Materials Science, 2009, p.183-197

2009

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X‐Ray Spectroscopy Calculations within Kohn–Sham DFT: Theory and Applications

Computational Methods in Catalysis and Materials Science, 2009, p.221-264

2009

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Ab Initio Molecular Dynamics

Computational Methods in Catalysis and Materials Science, 2009, p.93-120

2009

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Periodic Linear Combination of Atomic Orbitals and Order‐N Methods

Computational Methods in Catalysis and Materials Science, 2009, p.77-92

2009

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Modeling Catalytic Reactivity in Heterogeneous Catalysis

Computational Methods in Catalysis and Materials Science, 2009, p.417-439

2009

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From Hartree–Fock to Electron Correlation: Application to Magnetic Systems

Computational Methods in Catalysis and Materials Science, 2009, p.1-21

2009

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Molecular Simulation Techniques Using Classical Force Fields

Computational Methods in Catalysis and Materials Science, 2009, p.121-149

2009

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Basic Aspects of Density Functional Theory

Computational Methods in Catalysis and Materials Science, 2009, p.23-32

2009

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Basics of Crystallography

Computational Methods in Catalysis and Materials Science, 2009, p.265-294

2009

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Transport Processes in Polymer Electrolyte Fuel Cells: Insights from Multiscale Molecular Simulations

Computational Methods in Catalysis and Materials Science, 2009, p.321-339

2009

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Periodic Systems, Plane Waves, the PAW Method, and Hybrid Functionals

Computational Methods in Catalysis and Materials Science, 2009, p.61-76

2009

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Application of the DFT Method to the Study of Intramolecular Palladium Shifts in Aryl and Polyaryl Complexes

Computational Methods in Catalysis and Materials Science, 2009, p.341-357

2009

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Adsorption and Diffusion in Porous Systems

Computational Methods in Catalysis and Materials Science, 2009, p.295-320

2009

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Combining Electronic Structure Calculations and Spectroscopy to Unravel the Structure of Grafted Organometallic Complexes

Computational Methods in Catalysis and Materials Science, 2009, p.359-374

2009

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Part I: Electronic Structure Calculations

Computational Methods in Catalysis and Materials Science, 2009

2009

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Part III: Properties

Computational Methods in Catalysis and Materials Science, 2009

2009

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

Computational methods in catalysis and materials science

Optically active nitrogen ligands in asymmetric catalysis. Effect of nitrogen substitution on the enantioselective hydride transfer reduction of acetophenone

Theory of Elastic and Inelastic Electron Tunneling

Reactive Force Fields: Concepts of ReaxFF

TDDFT for Excited States

Conclusion: Challenges to Computational Catalysis

Physical and Chemical Properties of Oxygen at Vanadium and Molybdenum Oxide Surfaces: Theoretical Case Studies

Coarse‐Grained Molecular Dynamics

Kinetic Monte Carlo

X‐Ray Spectroscopy Calculations within Kohn–Sham DFT: Theory and Applications

Ab Initio Molecular Dynamics

Periodic Linear Combination of Atomic Orbitals and Order‐N Methods

Modeling Catalytic Reactivity in Heterogeneous Catalysis

From Hartree–Fock to Electron Correlation: Application to Magnetic Systems

Molecular Simulation Techniques Using Classical Force Fields

Basic Aspects of Density Functional Theory

Basics of Crystallography

Transport Processes in Polymer Electrolyte Fuel Cells: Insights from Multiscale Molecular Simulations

Periodic Systems, Plane Waves, the PAW Method, and Hybrid Functionals

Application of the DFT Method to the Study of Intramolecular Palladium Shifts in Aryl and Polyaryl Complexes

Adsorption and Diffusion in Porous Systems

Combining Electronic Structure Calculations and Spectroscopy to Unravel the Structure of Grafted Organometallic Complexes

Part I: Electronic Structure Calculations

Part III: Properties

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