“Freedom of design” in chemical compound space: towards rational<i>in silico</i>design of molecules with targeted quantum-mechanical properties-Reference-Cited by-同舟云学术

“Freedom of design” in chemical compound space: towards rationalin silicodesign of molecules with targeted quantum-mechanical properties

Published:2023 Issue:39 Volume:14 Page:10702-10717
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Medrano Sandonas Leonardo¹^ORCID,Hoja Johannes¹²^ORCID,Ernst Brian G.³^ORCID,Vázquez-Mayagoitia Álvaro⁴^ORCID,DiStasio Robert A.³^ORCID,Tkatchenko Alexandre¹^ORCID

Affiliation:

1. Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg

2. Institute of Chemistry, University of Graz, 8010 Graz, Austria

3. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA

4. Computational Science Division, Argonne National Laboratory, Lemont, IL 60439, USA

Abstract

This work demonstrates that “freedom of design” is a fundamental and emergent property of chemical compound space. Such intrinsic flexibility enables rational design of distinct molecules sharing an array of targeted quantum-mechanical properties.

Funder

European Research Council

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D3SC03598K

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