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

Abstract

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

Document Details

Document Type
Pub Defense Publication
Publication Date
Jan 01, 2022
Source ID
10.1039/d2cp00315e

Entities

People

  • Aland Sinjari
  • Anakuthil Anoop
  • Diego Inostroza
  • Krishnan Thirumoorthy
  • Pothiappan Vairaprakash
  • Saikat Roy
  • Venkatesan S Thimmakondu
  • William Tiznado

Organizations

  • AndrĂ©s Bello University
  • Indian Institute of Technology Kharagpur
  • National Fund for Scientific and Technological Development
  • San Diego Miramar College
  • San Diego State University
  • United States Department of Defense
  • Vellore Institute of Technology
  • Yusuf Hamied Department of Chemistry

Tags

Fields of Study

  • Physics