Leveraging algorithmic search in quantum chemical reaction path finding-Reference-Cited by-同舟云学术

Leveraging algorithmic search in quantum chemical reaction path finding

Published:2022 Issue:17 Volume:24 Page:10305-10310
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nakao Atsuyuki¹,Harabuchi Yu²³⁴,Maeda Satoshi²³⁴^ORCID,Tsuda Koji¹⁵⁶^ORCID

Affiliation:

1. Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa 2778561, Japan

2. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo 001-0021, Japan

3. JST ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Sapporo 060-0810, Japan

4. Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan

5. RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan

6. Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba 305-0047, Japan

Abstract

Reaction path finding methods construct a graph connecting reactants and products in a quantum chemical energy landscape. This paper engages in accelerating reaction path finding by introducing the principles of algorithmic search.

Funder

Exploratory Research for Advanced Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01079H

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