Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

NANDI, Apurba; Nagy, Péter R.

doi:10.1016/j.aichem.2023.100036

Article (Scientific journals)

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

NANDI, Apurba; Nagy, Péter R.

2024 • In Artificial Intelligence Chemistry, 2 (1), p. 100036

Peer reviewed

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https://hdl.handle.net/10993/64778

DOI
10.1016/j.aichem.2023.100036

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Disciplines :

Chemistry

Author, co-author :

NANDI, Apurba ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

Nagy, Péter R.

External co-authors :

yes

Language :

English

Title :

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Publication date :

June 2024

Journal title :

Artificial Intelligence Chemistry

ISSN :

2949-7477

Publisher :

Elsevier BV

Volume :

Issue :

Pages :

100036

Peer reviewed :

Peer reviewed

Additional URL :

https://api.elsevier.com/content/article/PII:S2949747723000362?httpAccept=text/xml

Funders :

European Research Council
National Research Development and Innovation Office

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since 22 April 2025

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