Why an integrated approach between search algorithms and chemical intuition is necessary?-Reference-Cited by-同舟云学术

Why an integrated approach between search algorithms and chemical intuition is necessary?

Published:2022 Issue:19 Volume:24 Page:11680-11686
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Thimmakondu Venkatesan S.¹^ORCID,Sinjari Aland²,Inostroza Diego³⁴,Vairaprakash Pothiappan⁵,Thirumoorthy Krishnan⁶^ORCID,Roy Saikat⁷^ORCID,Anoop Anakuthil⁷^ORCID,Tiznado William³^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, San Diego State University, San Diego, CA 92182-1030, USA

2. School of Mathematics, Biological, Exercise & Physical Sciences, San Diego Miramar College, San Diego, CA, 92126-2910, USA

3. Computational and Theoretical Chemistry Group, Departamento de Ciencias Química, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago, Chile

4. Universidad Andres Bello, Programa de Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Santiago, Chile

5. Department of Chemistry, School of Chemical and Biotechnology, SASTRA Deemed University, Thanjavur 613 401, Tamil Nadu, India

6. Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore - 632 014, Tamil Nadu, India

7. Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721 302, West Bengal, India

Abstract

Chemical intuition yields the second low-lying isomer after AUTOMATON found the global minimum and few other low-lying isomers.

Funder

U.S. Department of Defense

Fondo Nacional de Desarrollo Científico y Tecnológico

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/D2CP00315E

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