4. Activation Energies in Computational Chemistry—A Case Study

  1. Herbert DaCosta and
  2. Maohong Fan
  1. Michael Busch1,
  2. Elisabet Ahlberg1 and
  3. Itai Panas2

Published Online: 7 DEC 2011

DOI: 10.1002/9781118166123.ch4

Rate Constant Calculation for Thermal Reactions: Methods and Applications

Rate Constant Calculation for Thermal Reactions: Methods and Applications

How to Cite

Busch, M., Ahlberg, E. and Panas, I. (2011) Activation Energies in Computational Chemistry—A Case Study, in Rate Constant Calculation for Thermal Reactions: Methods and Applications (eds H. DaCosta and M. Fan), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118166123.ch4

Author Information

  1. 1

    Department of Chemistry, Electrochemistry, University of Gothenburg, Gothenburg, Sweden

  2. 2

    Department of Chemistry and Biotechnology, Energy and Materials, Chalmers University of Technology, Gothenburg, Sweden

Publication History

  1. Published Online: 7 DEC 2011
  2. Published Print: 29 DEC 2011

ISBN Information

Print ISBN: 9780470582305

Online ISBN: 9781118166123

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Keywords:

  • activation energies in computational chemistry;
  • activation barrier height and OER, two influences;
  • catalytic activity of dinuclear Mn, water oxidation

Summary

This chapter contains sections titled:

  • Introduction

  • Context and Theoretical Background

  • Computational Details

  • Recent Advances and New Results

  • Concluding Remarks

  • Acknowledgments

  • References