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Computational Catalysis
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Computational Catalysis

Book Details

Format Hardback or Cased Book
Book Series Catalysis Series
ISBN-10 1788018818
ISBN-13 9781788018814
Publisher Royal Society of Chemistry
Imprint Royal Society of Chemistry
Country of Manufacture GB
Country of Publication GB
Publication Date Dec 20th, 2024
Print length 362 Pages
Weight 697 grams
Dimensions 23.40 x 15.60 x 2.20 cms
Ksh 35,800.00
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Documenting the many advances made possible by improved computing power and new developments in approaches such as machine learning, this new edition provides an introduction to, and description of, the up-to-date techniques for first-principles-based modelling of catalysts.

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.


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