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Conference Paper: Old problems: Multicentre transition metal chemistry, organic excited states, molecular crystal binding energies, and current limits of ab initio quantum methods

TitleOld problems: Multicentre transition metal chemistry, organic excited states, molecular crystal binding energies, and current limits of ab initio quantum methods
Authors
Issue Date2012
PublisherAmerican Chemical Society.
Citation
The 244th National Fall Meeting of the American Chemical Society (ACS), Philadelphia, PA, 19-23 August 2012. In Abstracts Of Papers Of The American Chemical Society, 2012, v. 244, Abstract no. 69-COMP How to Cite?
AbstractI will describe some of our recent progress and results in some long-standing challenges of quantum chemistry: the electronic structure of iron-sulfur clusters, excited states of conjugated systems, and the prediction of molecular crystal binding energies. Our work will draw on the latest advances both in coupled cluster theory, low-order scaling algorithms, and the density matrix renormalization group. These applications provide a window into the current limits of ab initio quantum methodology.
Persistent Identifierhttp://hdl.handle.net/10722/231081
ISSN
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorChan, GKL-
dc.contributor.authorSharma, S-
dc.contributor.authorYang, J-
dc.contributor.authorWatson, M-
dc.date.accessioned2016-09-02T04:04:14Z-
dc.date.available2016-09-02T04:04:14Z-
dc.date.issued2012-
dc.identifier.citationThe 244th National Fall Meeting of the American Chemical Society (ACS), Philadelphia, PA, 19-23 August 2012. In Abstracts Of Papers Of The American Chemical Society, 2012, v. 244, Abstract no. 69-COMP-
dc.identifier.issn0065-7727-
dc.identifier.urihttp://hdl.handle.net/10722/231081-
dc.description.abstractI will describe some of our recent progress and results in some long-standing challenges of quantum chemistry: the electronic structure of iron-sulfur clusters, excited states of conjugated systems, and the prediction of molecular crystal binding energies. Our work will draw on the latest advances both in coupled cluster theory, low-order scaling algorithms, and the density matrix renormalization group. These applications provide a window into the current limits of ab initio quantum methodology.-
dc.languageeng-
dc.publisherAmerican Chemical Society.-
dc.relation.ispartofAbstracts Of Papers Of The American Chemical Society-
dc.titleOld problems: Multicentre transition metal chemistry, organic excited states, molecular crystal binding energies, and current limits of ab initio quantum methods-
dc.typeConference_Paper-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.volume244-
dc.identifier.spage69-COMP-
dc.identifier.epage69-COMP-
dc.identifier.isiWOS:000324621803018-
dc.publisher.placeUS-

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