Computational catalysis /

Bibliographic Details
Other Authors:	Asthagiri, Aravind, Janik, Michael J.
Format:	eBook
Language:	English
Published:	Cambridge : Royal Society of Chemistry, 2012.
Series:	RSC catalysis series.
Subjects:	Catalysts. Cheminformatics. Quantum & theoretical chemistry. SCIENCE > Chemistry > Physical & Theoretical. Electronic books.
Online Access:	Connect to the full text of this electronic book

Table of Contents:

Charge transfer or reactive potentials; Ab initio thermodynamics; First-principles based microkinetic modelling; Adaptive kinetic Monte Carlo; Computational catalyst screening; Enantioselective catalysis; Dynamics of Surface Reactions; Advances in DFT functionals for catalysis; Modelling highly correlated systems in heterogeneous catalysis