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Topics in Catalysis
Published in: Topics in Catalysis 1-4/2022

24-01-2022 | Preface

Computational Catalysis: A Land of Opportunities

Authors: O. Eisenstein, S. Shaik

Published in: Topics in Catalysis | Issue 1-4/2022

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Excerpt

Theoreticians and computational chemists were always fascinated by the topic of catalysis which has been a major area in chemistry, ever since its recognition by Berzelius in 1836. The present issue entitled “Computational Catalysis: A Land of Opportunities”, presents a panoramic collection of studies on various aspects of computational catalysis, that are told in total of 41 reviews and articles. The contributing authors develop methods and perform theoretical and multiscale calculations to discuss diverse questions relevant to heterogeneous, homogeneous and enzymatic catalytic reactions. In many ways, this is a landmark collection. …
next article Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

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Metadata
Title
Computational Catalysis: A Land of Opportunities
Authors
O. Eisenstein
S. Shaik
Publication date
24-01-2022
Publisher
Springer US
Published in
Topics in Catalysis / Issue 1-4/2022
Print ISSN: 1022-5528
Electronic ISSN: 1572-9028
DOI
https://doi.org/10.1007/s11244-021-01555-5

Other articles of this Issue 1-4/2022

Topics in Catalysis 1-4/2022 Go to the issue

Original Paper

On the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis Modeling

Original Paper

Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption

Original Paper

Computational Study of Homogeneous Multimetallic Cooperative Catalysis

Original Paper

Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

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Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences

Original Paper

Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design

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