Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality
| Autor: | Giordano Mancini, Vincenzo Barone, Lorenzo Paoloni, Surajit Nandi, Sergio Rampino, Federico Lazzari, Andrea Salvadori, Marta Martino |
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| Přispěvatelé: | Martino, M., Salvadori, A., Lazzari, F., Paoloni, L., Nandi, S., Mancini, G., Barone, V., Rampino, S. |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Surface (mathematics)
010304 chemical physics atom diatom reaction ring puckering motions General Chemistry immersive virtual reality Virtual reality 010402 general chemistry 01 natural sciences Potential energy 0104 chemical sciences Computational Mathematics Generalized coordinates Human–computer interaction Saddle point 0103 physical sciences Potential energy surface potential energy surface Curse of dimensionality Avatar Settore CHIM/02 - Chimica Fisica |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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