Chemical Modelling. Volume 17 / edited by Hilke Bahmann and Jean Christophe Tremblay.

Format:

Book

Author/Creator:

Hilke Bahmann

Contributor:

Bahmann, Hilke, editor.

Tremblay, Jean Christophe, editor.

Series:

Specialist periodical report.

Specialist Periodical Report Series

Language:

English

Subjects (All):

Chemical models--Mathematics.

Chemical models.

Molecules--Computer simulation.

Molecules.

Physical Description:

1 online resource (217 pages)

Edition:

First edition.

Place of Publication:

London, England : Royal Society of Chemistry, [2023]

Summary:

Chemical modelling covers a wide range of disciplines and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.

Contents:

Cover

Preface

Author biographies

Contents

Towards predictive computational catalysis - a case study ofolefin metathesis with Mo imido alkylidene N-heterocyclic carbene catalysts

1 Introduction

2 Theoretical background

3 Challenges for computational modelling of transition-metal clusters

4 A case study of mo imido alkylidene N-heterocyclic carbene catalysts

5 Conclusion

Acknowledgements

References

Quantum-derived embedding schemes for local excitations

2 Defining the interaction energy and Hamiltonian

3 Embedding for local optical properties

4 Method comparison and extensions

5 Summary and conclusions

A Appendix

Natural-orbital representation of molecular electronic transitions

2 Hypotheses and notations

3 One-body reduced difference and transition density objects

4 Natural-orbital representation of molecular electronic transitions

5 Interpretation

6 Conclusion

Developing electron dynamics into a tool for 21st century chemistry simulations

1 Electron dynamics - the status quo

2 Intuitive electron dynamics

3 Electron dynamics in environments

4 Electron dynamics in nanostructured materials

5 Recent computational concepts

Conflicts of interest

Recent advances in theoretical attosecond chemistry

2 Attosecond electron dynamics

3 Electronic coherence, decoherence and recoherence

4 Observation of electron dynamics

5 Nuclear motion induced by electronic wavepackets

Recent advances in machine learning for electronic excited state molecular dynamics simulations

2 Electronic excited-state calculations.

3 Machine learning for electronic excited states

4 Recent advances in ML for excited-states MD

5 Conclusions and outlook

Abbreviations

References.

Notes:

Description based on publisher supplied metadata and other sources.

Description based on print version record.

Includes bibliographical references.

Other Format:

Print version: Bahmann, Hilke Chemical Modelling

ISBN:

1-83916-934-6