Research

Theoretical Chemistry – ACMM – Department of Chemistry – Faculty of Sciences – Vrije Universiteit Amsterdam

Research

In our group, we are interested in developing chemical theories and methods for rationally designing molecules, nano-structures and materials as well as chemical processes toward these compounds, based on quantum mechanics and computer simulations. An essential part of these efforts is the application of our theories and models in cooperation with experimental groups. My scientific activities comprize four main directions of research that are intimately connected and reinforce each other: 1) Structure and Chemical Bonding in Kohn-Sham Density Functional Theory (DFT), 2) Molecular Recognition and Theoretical Biochemistry, 3) Elementary Chemical Reactions [see: Activation Strain model; Pyfrag, and 4) Fragment-oriented Design of Catalysts.

See also the following sections about research in our group:

• Web of Science• NIST Chemistry Webbook
• Library
• VUNET

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