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.

Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality

Martino M.;Salvadori A.;Lazzari F.;Paoloni L.;Nandi S.;Mancini G.;Barone V.;Rampino S.
2020

Abstract

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.
2020
Settore CHIM/02 - Chimica Fisica
atom diatom reactions; immersive virtual reality; potential energy surface; ring puckering motions
File in questo prodotto:
File Dimensione Formato  
jcc19.pdf

Open Access dal 16/02/2021

Tipologia: Accepted version (post-print)
Licenza: Solo Lettura
Dimensione 10.12 MB
Formato Adobe PDF
10.12 MB Adobe PDF
mmartino20_41jcc1310-1323.pdf

Accesso chiuso

Tipologia: Published version
Licenza: Non pubblico
Dimensione 3.85 MB
Formato Adobe PDF
3.85 MB Adobe PDF   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/82830
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 19
  • ???jsp.display-item.citation.isi??? 18
social impact