Catalysis Series - Computational Catalysis
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Published By Royal Society Of Chemistry

9781849734516

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CHAPTER 2. First-principles Thermodynamic Models in Heterogeneous Catalysis

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-00059 ◽

2014 ◽

pp. 59-115 ◽

Cited By ~ 6

Author(s):

J. M. Bray ◽

W. F. Schneider

Keyword(s):

Heterogeneous Catalysis ◽

First Principles ◽

Thermodynamic Models

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CHAPTER 5. Computing Accurate Net Atomic Charges, Atomic Spin Moments, and Effective Bond Orders in Complex Materials

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-00192 ◽

2014 ◽

pp. 192-222

Author(s):

Thomas A. Manz ◽

David S. Sholl

Keyword(s):

Atomic Charges ◽

Bond Orders ◽

Complex Materials ◽

Atomic Spin ◽

Spin Moments

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Subject Index

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-00261 ◽

2014 ◽

pp. 261-266

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Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-fp007 ◽

2014 ◽

pp. P007-P010

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CHAPTER 4. Application of Computational Methods to Supported Metal–Oxide Catalysis

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-00157 ◽

2014 ◽

pp. 157-191

Author(s):

Thomas P. Senftle ◽

Adri C. T. van Duin ◽

Michael J. Janik

Keyword(s):

Computational Methods ◽

Oxide Catalysis ◽

Supported Metal

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CHAPTER 1. Computational Catalyst Screening

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-00001 ◽

2014 ◽

pp. 1-58 ◽

Cited By ~ 4

Author(s):

Lars C. Grabow

Keyword(s):

Catalyst Screening

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CHAPTER 6. A Reaxff Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-00223 ◽

2014 ◽

pp. 223-243 ◽

Cited By ~ 15

Author(s):

Adri C. T. van Duin ◽

Chenyu Zou ◽

Kaushik Joshi ◽

Vyascheslav Bryantsev ◽

William A. Goddard

Keyword(s):

Heterogeneous Catalysis ◽

Proton Transfer ◽

Force Field ◽

Bulk Water ◽

Transfer Reactions ◽

Reactive Force ◽

Reactive Force Field ◽

Proton Transfer Reactions ◽

Reaxff Reactive Force Field

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Preface

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-fp005 ◽

2014 ◽

pp. P005-P006

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Front Matter

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-fp001 ◽

2014 ◽

pp. P001-P004

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CHAPTER 7. Charge Transfer Potentials

Catalysis Series - Computational Catalysis ◽

10.1039/9781849734905-00244 ◽

2014 ◽

pp. 244-260

Author(s):

Yu-Ting Cheng ◽

Tao Liang ◽

Simon R. Phillpot ◽

Susan B. Sinnott

Keyword(s):

Charge Transfer

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Catalysis Series - Computational Catalysis
Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Royal Society Of Chemistry

CHAPTER 2. First-principles Thermodynamic Models in Heterogeneous Catalysis

CHAPTER 5. Computing Accurate Net Atomic Charges, Atomic Spin Moments, and Effective Bond Orders in Complex Materials

Subject Index

Contents

CHAPTER 4. Application of Computational Methods to Supported Metal–Oxide Catalysis

CHAPTER 1. Computational Catalyst Screening

CHAPTER 6. A Reaxff Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis

Preface

Front Matter

CHAPTER 7. Charge Transfer Potentials

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Catalysis Series - Computational CatalysisLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Royal Society Of Chemistry

CHAPTER 2. First-principles Thermodynamic Models in Heterogeneous Catalysis

CHAPTER 5. Computing Accurate Net Atomic Charges, Atomic Spin Moments, and Effective Bond Orders in Complex Materials

Subject Index

Contents

CHAPTER 4. Application of Computational Methods to Supported Metal–Oxide Catalysis

CHAPTER 1. Computational Catalyst Screening

CHAPTER 6. A Reaxff Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis

Preface

Front Matter

CHAPTER 7. Charge Transfer Potentials

Catalysis Series - Computational Catalysis
Latest Publications