COMPUTATIONAL CATALYSIS 2/E

af Aravind Asthagiri, m.fl.

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 de... (Læs mere)