Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States-Reference-Cited by-同舟云学术

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States

Published:2024-07-11 Issue:29 Volume:15 Page:7363-7370
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Laplaza Ruben¹²^ORCID,Wodrich Matthew D.¹²^ORCID,Corminboeuf Clemence¹²^ORCID

Affiliation:

1. Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

2. National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

Funder

NCCR Catalysis

?cole Polytechnique F?d?rale de Lausanne

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.4c01657

Reference85 articles.

1. A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?

2. Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling

3. Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning

4. From desktop to benchtop with automated computational workflows for computer-aided design in asymmetric catalysis

5. Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge

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