HapticV1, PascalFrancis, Corpus, bibRecord, 000009

Interactive Chemical Reactivity Exploration

Identifieur interne : 000009 ( PascalFrancis/Corpus ); précédent : 000008; suivant : 000010

Interactive Chemical Reactivity Exploration

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

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.

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.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

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A03		`1`		`@0 ChemPhysChem : (Print)`
A05				`@2 15`
A06				`@2 15`
A08	`01`	`1`	`ENG`	`@1 Interactive Chemical Reactivity Exploration`
A11	`01`	`1`		`@1 HAAG (Moritz P.)`
A11	`02`	`1`		`@1 VAUCHER (Alain C.)`
A11	`03`	`1`		`@1 BOSSON (Maël)`
A11	`04`	`1`		`@1 REDON (Stéphane)`
A11	`05`	`1`		`@1 REIHER (Markus)`
A14	`01`			`@1 ETH Zürich Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2 @2 8093 Zürich @3 CHE @Z 1 aut. @Z 2 aut. @Z 5 aut.`
A14	`02`			`@1 NANO-D - INRIA Grenoble-Rhône-Alpes and CNRS Laboratoire Jean Kuntzmann, 655, avenue de l'Europe Montbonnot @2 38334 Saint Ismier @3 FRA @Z 3 aut. @Z 4 aut.`
A20				`@1 3301-3319`
A21				`@1 2014`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 27010 @5 354000504543890150`
A44				`@0 0000 @1 © 2015 INIST-CNRS. All rights reserved.`
A45				`@0 77 ref.`
A47	`01`	`1`		`@0 15-0010982`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 ChemPhysChem : (Print)`
A66	`01`			`@0 DEU`
C01	`01`		`ENG`	@0 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.
C02	`01`	`X`		`@0 001C01A02`
C03	`01`	`X`	`FRE`	`@0 Réactivité chimique @5 01`
C03	`01`	`X`	`ENG`	`@0 Chemical reactivity @5 01`
C03	`01`	`X`	`SPA`	`@0 Reactividad química @5 01`
C03	`02`	`X`	`FRE`	`@0 Chimie quantique @5 02`
C03	`02`	`X`	`ENG`	`@0 Quantum chemistry @5 02`
C03	`02`	`X`	`SPA`	`@0 Química cuántica @5 02`
C03	`03`	`X`	`FRE`	`@0 Energie potentielle @5 04`
C03	`03`	`X`	`ENG`	`@0 Potential energy @5 04`
C03	`03`	`X`	`SPA`	`@0 Energía potencial @5 04`
N21				`@1 012`

Format Inist (serveur)

NO :	PASCAL 15-0010982 INIST
ET :	Interactive Chemical Reactivity Exploration
AU :	HAAG (Moritz P.); VAUCHER (Alain C.); BOSSON (Maël); REDON (Stéphane); REIHER (Markus)
AF :	ETH Zürich Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2/8093 Zürich/Suisse (1 aut., 2 aut., 5 aut.); NANO-D - INRIA Grenoble-Rhône-Alpes and CNRS Laboratoire Jean Kuntzmann, 655, avenue de l'Europe Montbonnot/38334 Saint Ismier/France (3 aut., 4 aut.)
DT :	Publication en série; Niveau analytique
SO :	ChemPhysChem : (Print); ISSN 1439-4235; Allemagne; Da. 2014; Vol. 15; No. 15; Pp. 3301-3319; Bibl. 77 ref.
LA :	Anglais
EA :	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.
CC :	001C01A02
FD :	Réactivité chimique; Chimie quantique; Energie potentielle
ED :	Chemical reactivity; Quantum chemistry; Potential energy
SD :	Reactividad química; Química cuántica; Energía potencial
LO :	INIST-27010.354000504543890150
ID :	15-0010982

Links to Exploration step

Pascal:15-0010982

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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<AF>ETH Zürich Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2/8093 Zürich/Suisse (1 aut., 2 aut., 5 aut.); NANO-D - INRIA Grenoble-Rhône-Alpes and CNRS Laboratoire Jean Kuntzmann, 655, avenue de l'Europe Montbonnot/38334 Saint Ismier/France (3 aut., 4 aut.)</AF>
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<LA>Anglais</LA>
<EA>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.</EA>
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Serveur d'exploration sur les dispositifs haptiques

Interactive Chemical Reactivity Exploration

Interactive Chemical Reactivity Exploration

Source :

Descripteurs français

English descriptors

Abstract

Notice en format standard (ISO 2709)

Format Inist (serveur)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri