Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields-Reference-Cited by-同舟云学术

Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields

Published:2022-08-05 Issue:9 Volume:18 Page:5725-5738
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mattei Alessandra¹^ORCID,Hong Richard S.¹,Dietrich Hanno²,Firaha Dzmitry²,Helfferich Julian²,Liu Yifei Michelle²,Sasikumar Kiran²,Abraham Nathan S.¹^ORCID,Miglani Bhardwaj Rajni¹^ORCID,Neumann Marcus A.²,Sheikh Ahmad Y.¹^ORCID

Affiliation:

1. Solid State Chemistry, Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States

2. Avant-garde Materials Simulation, GmbH, Alte Str. 2, 79249 Merzhausen, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00451

Reference78 articles.

1. Are crystal structures predictable?

2. Report on the sixth blind test of organic crystal structure prediction methods

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5. A third blind test of crystal structure prediction

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