Interactive chemical reactivity exploration.
Identifieur interne : 003277 ( Ncbi/Curation ); précédent : 003276; suivant : 003278Interactive chemical reactivity exploration.
Auteurs : Moritz P. Haag ; Alain C. Vaucher ; Maël Bosson ; Stéphane Redon ; Markus ReiherSource :
- Chemphyschem : a European journal of chemical physics and physical chemistry [ 1439-7641 ] ; 2014.
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.
DOI: 10.1002/cphc.201402342
PubMed: 25205397
Links toward previous steps (curation, corpus...)
- to stream PubMed, to step Corpus: Pour aller vers cette notice dans l'étape Curation :000556
- to stream PubMed, to step Curation: Pour aller vers cette notice dans l'étape Curation :000556
- to stream PubMed, to step Checkpoint: Pour aller vers cette notice dans l'étape Curation :000601
- to stream Ncbi, to step Merge: Pour aller vers cette notice dans l'étape Curation :003277
Links to Exploration step
pubmed:25205397Curation
No country items
Moritz P. Haag<affiliation><nlm:affiliation>ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland).</nlm:affiliation>
<wicri:noCountry code="subField">CH-8093 Zürich (Switzerland)</wicri:noCountry>
</affiliation>
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Interactive chemical reactivity exploration.</title>
<author><name sortKey="Haag, Moritz P" sort="Haag, Moritz P" uniqKey="Haag M" first="Moritz P" last="Haag">Moritz P. Haag</name>
<affiliation><nlm:affiliation>ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland).</nlm:affiliation>
<wicri:noCountry code="subField">CH-8093 Zürich (Switzerland)</wicri:noCountry>
</affiliation>
</author>
<author><name sortKey="Vaucher, Alain C" sort="Vaucher, Alain C" uniqKey="Vaucher A" first="Alain C" last="Vaucher">Alain C. Vaucher</name>
</author>
<author><name sortKey="Bosson, Mael" sort="Bosson, Mael" uniqKey="Bosson M" first="Maël" last="Bosson">Maël Bosson</name>
</author>
<author><name sortKey="Redon, Stephane" sort="Redon, Stephane" uniqKey="Redon S" first="Stéphane" last="Redon">Stéphane Redon</name>
</author>
<author><name sortKey="Reiher, Markus" sort="Reiher, Markus" uniqKey="Reiher M" first="Markus" last="Reiher">Markus Reiher</name>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PubMed</idno>
<date when="2014">2014</date>
<idno type="RBID">pubmed:25205397</idno>
<idno type="pmid">25205397</idno>
<idno type="doi">10.1002/cphc.201402342</idno>
<idno type="wicri:Area/PubMed/Corpus">000556</idno>
<idno type="wicri:Area/PubMed/Curation">000556</idno>
<idno type="wicri:Area/PubMed/Checkpoint">000601</idno>
<idno type="wicri:Area/Ncbi/Merge">003277</idno>
<idno type="wicri:Area/Ncbi/Curation">003277</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Interactive chemical reactivity exploration.</title>
<author><name sortKey="Haag, Moritz P" sort="Haag, Moritz P" uniqKey="Haag M" first="Moritz P" last="Haag">Moritz P. Haag</name>
<affiliation><nlm:affiliation>ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland).</nlm:affiliation>
<wicri:noCountry code="subField">CH-8093 Zürich (Switzerland)</wicri:noCountry>
</affiliation>
</author>
<author><name sortKey="Vaucher, Alain C" sort="Vaucher, Alain C" uniqKey="Vaucher A" first="Alain C" last="Vaucher">Alain C. Vaucher</name>
</author>
<author><name sortKey="Bosson, Mael" sort="Bosson, Mael" uniqKey="Bosson M" first="Maël" last="Bosson">Maël Bosson</name>
</author>
<author><name sortKey="Redon, Stephane" sort="Redon, Stephane" uniqKey="Redon S" first="Stéphane" last="Redon">Stéphane Redon</name>
</author>
<author><name sortKey="Reiher, Markus" sort="Reiher, Markus" uniqKey="Reiher M" first="Markus" last="Reiher">Markus Reiher</name>
</author>
</analytic>
<series><title level="j">Chemphyschem : a European journal of chemical physics and physical chemistry</title>
<idno type="eISSN">1439-7641</idno>
<imprint><date when="2014" type="published">2014</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass></textClass>
</profileDesc>
</teiHeader>
<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>
</front>
</TEI>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Ticri/CIDE/explor/HapticV1/Data/Ncbi/Curation
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 003277 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Ncbi/Curation/biblio.hfd -nk 003277 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Ticri/CIDE |area= HapticV1 |flux= Ncbi |étape= Curation |type= RBID |clé= pubmed:25205397 |texte= Interactive chemical reactivity exploration. }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Ncbi/Curation/RBID.i -Sk "pubmed:25205397" \ | HfdSelect -Kh $EXPLOR_AREA/Data/Ncbi/Curation/biblio.hfd \ | NlmPubMed2Wicri -a HapticV1
This area was generated with Dilib version V0.6.23. |