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Advancing Computational Approaches for Study and Design in Catalysis


Luber, Sandra (2018). Advancing Computational Approaches for Study and Design in Catalysis. CHIMIA International Journal for Chemistry, 72(7):508-513.

Abstract

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.

Abstract

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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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:General Chemistry, General Medicine
Language:English
Date:22 August 2018
Deposited On:14 Feb 2019 14:33
Last Modified:25 Sep 2019 00:07
Publisher:Swiss Chemical Society
ISSN:0009-4293
Additional Information:Copyright ©Swiss Chemical Society: CHIMIA International Journal for Chemistry, 72(7):508-513
OA Status:Green
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.2533/chimia.2018.508
Project Information:
  • : FunderSwiss National Science Foundation
  • : Grant IDPP00P2 170667
  • : Project Title
  • : FunderUniversity Research Priority Program
  • : Grant IDLightChEC
  • : Project Title

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