Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality.
atom diatom reactions
immersive virtual reality
potential energy surface
ring puckering motions
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 May 2020
15 May 2020
Historique:
received:
11
11
2019
revised:
16
01
2020
accepted:
03
02
2020
pubmed:
15
2
2020
medline:
15
2
2020
entrez:
15
2
2020
Statut:
ppublish
Résumé
The virtual-reality framework AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) for the immersive exploration of potential-energy landscapes is presented. AVATAR is based on modern consumer-grade virtual-reality technology and builds on two key concepts: (a) the reduction of the dimensionality of the potential-energy surface to two process-tailored, physically meaningful generalized coordinates, and (b) the analogy between the evolution of a chemical process and a pathway through valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape. Examples including the discovery of competitive reaction paths in simple A + BC collisional systems and the interconversion between conformers in ring-puckering motions of flexible rings highlight the innovation potential that augmented and virtual reality convey for teaching, training, and supporting research in chemistry.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
1310-1323Subventions
Organisme : Scuola Normale Superiore
ID : SNS18_B_RAMPINO
Organisme : Scuola Normale Superiore
ID : SNS_RB_RAMPINO
Informations de copyright
© 2020 Wiley Periodicals, Inc.
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