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Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality
Author(s) -
Martino Marta,
Salvadori Andrea,
Lazzari Federico,
Paoloni Lorenzo,
Nandi Surajit,
Mancini Giordano,
Barone Vincenzo,
Rampino Sergio
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26172
Subject(s) - virtual reality , avatar , computer science , human–computer interaction , artificial reality , potential energy , analogy , energy (signal processing) , mixed reality , physics , computer mediated reality , linguistics , philosophy , quantum mechanics
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.