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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26172
|2 doi
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|a eng
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| 100 |
1 |
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|a Martino, Marta
|e verfasserin
|4 aut
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| 245 |
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|a Chemical promenades
|b Exploring potential-energy surfaces with immersive virtual reality
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|c 2020
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|a Text
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|a ƒaComputermedien
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|a Date Revised 09.04.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a atom diatom reactions
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| 650 |
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|a immersive virtual reality
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| 650 |
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|a potential energy surface
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| 650 |
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|a ring puckering motions
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| 700 |
1 |
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|a Salvadori, Andrea
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Lazzari, Federico
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Paoloni, Lorenzo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Nandi, Surajit
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Mancini, Giordano
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Barone, Vincenzo
|e verfasserin
|4 aut
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| 700 |
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|a Rampino, Sergio
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 13 vom: 15. Mai, Seite 1310-1323
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:13
|g day:15
|g month:05
|g pages:1310-1323
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.26172
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