Our group deals with the development of computational methods and their application to complex systems and processes. Emphasis is laid on accurate approaches derived from quantum mechanics, which we have used to investigate challenging questions in an interdisciplinary field encompassing
chemistry, biology, physics, and materials science. In this review, we describe our recent activities for advancing computational approaches in catalysis. Moreover, our work for the study and design of catalysts for solar light-driven water splitting is summarized. The latter is a promising
approach to face the world's increasing demand for sustainable energy storage and conversion. Emphasis is put on forefront methods for highly accurate electronic structure, sophisticated inclusion of environmental and dynamic effects and the derivation of structure–activity relationships
for informed in silico design. This paves the way for the development of more efficient catalysts in close collaboration with experimental groups.
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IN SILICO DESIGN;
Document Type: Research Article
Department of Chemistry C University of Zurich Winterthurerstrasse 190, CH-8057 Zurich;, Email: [email protected]
Publication date: August 1, 2018
More about this publication?
International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions
CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.
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