First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis.
Journal
Chemical science
ISSN: 2041-6520
Titre abrégé: Chem Sci
Pays: England
ID NLM: 101545951
Informations de publication
Date de publication:
12 Jul 2023
12 Jul 2023
Historique:
received:
06
03
2023
accepted:
02
06
2023
medline:
14
7
2023
pubmed:
14
7
2023
entrez:
14
7
2023
Statut:
epublish
Résumé
Our recent success in exploiting graphical processing units (GPUs) to accelerate quantum chemistry computations led to the development of the
Identifiants
pubmed: 37449065
doi: 10.1039/d3sc01202f
pii: d3sc01202f
pmc: PMC10337770
doi:
Types de publication
Journal Article
Langues
eng
Pagination
7447-7464Informations de copyright
This journal is © The Royal Society of Chemistry.
Déclaration de conflit d'intérêts
TJM is co-founder of PetaChem, LLC.
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