Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach

Rutger Anthony Van Santen, Matthew Neurock

Research output: Book/ReportBook

211 Scopus citations


An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

Original languageEnglish (US)
Number of pages474
ISBN (Print)9783527296620
StatePublished - Apr 5 2007

Bibliographical note

Funding Information:
Financial support for this work was provided by the NEPI (Network for Epidemiologic Pharmaceutical Information) and the Public Health Secretariat of Giiteborg. We thank nurse Eva Persson for invaluable assistance and all the nurses at the CHC of Giiteborg for their support. We also thank the laboratory staff at the Department of Infectious Diseases for skilful technical assistance.


Dive into the research topics of 'Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach'. Together they form a unique fingerprint.

Cite this