Computational Catalysis

Aravind Asthagiri

ISBN 10: 1788018818 / ISBN 13: 9781788018814

Editore: RSC Publishing Dez 2024, 2024

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Neuware - First-principles-based modelling of catalysts is a growing field and the past decade has seen the range of applications for it increase. Improvements in computing power and method development in areas such as machine learning have made many exciting advances possible.

Codice articolo 9781788018814

Dati bibliografici

• Titolo: Computational Catalysis
• Editore: RSC Publishing Dez 2024
• Data di pubblicazione: 2024
• Lingua: Inglese
• ISBN 10: 1788018818
• ISBN 13: 9781788018814
• Rilegatura: Buch
• Edizione: seconda edizione
• Condizione: Neu

Descrizione articolo

Riassunto

First-principles-based modelling of catalysts is a growing field and the past decade has seen the range of applications for it increase. Improvements in computing power and developments in the areas of machine learning have made many exciting advances possible.

The new edition of Computational Catalysis provides an update on the contents of the previous edition whilst introducing new chapters on kinetic Monte Carlo, modelling solvent effects, machine learning for catalyst modelling and design, and modelling complex heterogeneous structures. Written to be accessible to anyone with a familiarity with quantum mechanical methods, this book is a valuable resource for both early career researchers and graduate students.

Dalla quarta di copertina

First-principles-based modelling of catalysts is a growing field and the past decade has seen the range of applications for it increase. Improvements in computing power and method development in areas such as machine learning have made many exciting advances possible.

The new edition of Computational Catalysis provides an update on the contents of the previous edition whilst introducing new chapters on kinetic Monte Carlo, modelling solvent effects, machine learning for catalyst modelling and design, and modelling complex heterogeneous structures. Written to be accessible to anyone with a familiarity with quantum mechanical methods, this book is a valuable resource for both early career researchers and graduate students.