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Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2020-05-15 , DOI: 10.1002/jcc.26172
Marta Martino 1 , Andrea Salvadori 1 , Federico Lazzari 1 , Lorenzo Paoloni 1 , Surajit Nandi 1 , Giordano Mancini 1 , Vincenzo Barone 1 , Sergio Rampino 1
Affiliation  

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.

中文翻译:

化学散步:用沉浸式虚拟现实探索势能面

介绍了用于沉浸式探索势能景观的虚拟现实框架 AVATAR(反应性拓扑分析的高级虚拟方法)。AVATAR 基于现代消费级虚拟现实技术,并建立在两个关键概念之上:(a) 将势能面的维数减少到两个过程定制的、具有物理意义的广义坐标,以及 (b) 类比在化学过程的演变和通过相关势能景观的山谷(势井)和山口(鞍点)的路径之间。
更新日期:2020-05-15
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