Expansive Quantum Mechanical Exploration of Chemical Reaction Paths-Reference-Cited by-同舟云学术

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Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

Published:2021-12-17 Issue:1 Volume:55 Page:35-43
ISSN:0001-4842
Container-title:Accounts of Chemical Research
language:en
Short-container-title:Acc. Chem. Res.

Author:

Baiardi Alberto¹^ORCID,Grimmel Stephanie A.¹,Steiner Miguel¹,Türtscher Paul L.¹,Unsleber Jan P.¹^ORCID,Weymuth Thomas¹^ORCID,Reiher Markus¹^ORCID

Affiliation:

1. Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland

Funder

Eidgen??ssische Technische Hochschule Z??rich

Schweizerischer Nationalfonds zur F??rderung der Wissenschaftlichen Forschung

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

General Medicine,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.accounts.1c00472

Reference75 articles.

1. Real-time quantum chemistry

2. Heuristics-Guided Exploration of Reaction Mechanisms

3. Minimum Energy Paths and Transition States by Curve Optimization

4. Large-Scale Quantum Dynamics with Matrix Product States

5. Calculus of variations as a basic tool for modelling of reaction paths and localisation of stationary points on potential energy surfaces

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