HapticV1, Main, Exploration, bibRecord, 001560

Interactive Chemical Reactivity Exploration

Identifieur interne : 001560 ( Main/Exploration ); précédent : 001559; suivant : 001561

Interactive Chemical Reactivity Exploration

Auteurs : Moritz P. Haag [Suisse] ; Alain C. Vaucher [Suisse] ; Maël Bosson [France] ; Stéphane Redon [France] ; Markus Reiher [Suisse]

Source :

ChemPhysChem : (Print) [ 1439-4235 ] ; 2014.

RBID : Pascal:15-0010982

Descripteurs français

Pascal (Inist)
- Réactivité chimique, Chimie quantique, Energie potentielle.

English descriptors

KwdEn :
- Chemical reactivity, Potential energy, Quantum chemistry.
mix :
- chemical reactivity, haptic quantum chemistry, interactive quantum chemistry, potential energy surfaces, real-time quantum chemistry.

Abstract

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the SAMSON programming environment.

Url:

https://hal.inria.fr/hal-01091971

Affiliations:

Le document en format XML

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<front><div type="abstract" xml:lang="en">Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the SAMSON programming environment.</div>
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Serveur d'exploration sur les dispositifs haptiques

Interactive Chemical Reactivity Exploration

Interactive Chemical Reactivity Exploration

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Descripteurs français

English descriptors

Abstract

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