Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality. Issue 13 (14th February 2020)

• Record Type: Journal Article
• Authors: Martino, Marta; Salvadori, Andrea; Lazzari, Federico; Paoloni, Lorenzo; Nandi, Surajit; Mancini, Giordano; Barone, Vincenzo; Rampino, Sergio
• Is Part Of: Journal of computational chemistry. Volume 41:Issue 13(2020)
• Page Start: 1310
• Page End: 1323
• Publication Date: 2020-02-14
• Subjects: atom diatom reactions -- immersive virtual reality -- potential energy surface -- ring puckering motions; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.26172
• Languages: English
• ISSNs: 0192-8651

Abstract

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. Abstract : A researcher tracking the evolution of the C + CH + → C 2 + + H reaction by immersive exploration of valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape.