Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
06 May 2022
06 May 2022
Historique:
received:
07
02
2022
accepted:
31
03
2022
entrez:
6
5
2022
pubmed:
7
5
2022
medline:
7
5
2022
Statut:
epublish
Résumé
Quantum computing is expected to play an important role in solving the problem of huge computational costs in various applications by utilizing the collective properties of quantum states, including superposition, interference, and entanglement, to perform computations. Quantum mechanical (QM) methods are candidates for various applications and can provide accurate absolute energy calculations in structure-based methods. QM methods are powerful tools for describing reaction pathways and their potential energy surfaces (PES). In this study, we applied quantum computing to describe the PES of the bimolecular nucleophilic substitution (S
Identifiants
pubmed: 35523939
doi: 10.1038/s41598-022-11537-6
pii: 10.1038/s41598-022-11537-6
pmc: PMC9076662
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
7495Subventions
Organisme : the quantum computing technology development program of the National Research Foundation of Korea
ID : 2019M3E4A1080227
Organisme : the Ministry of Trade, Industry, and Energy (MOTIE)
ID : P0014714
Informations de copyright
© 2022. The Author(s).
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