Computational Catalysis

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.

Get Computational Catalysis by at the best price and quality guaranteed only at Werezi Africa's largest book ecommerce store. The book was published by Royal Society of Chemistry and it has pages.