Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

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Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

Tavernelli, I.; Tapavicza, E.; Rothlisberger, U.

2009

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Title Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

Author(s) Tavernelli, I. ; Tapavicza, E. ; Rothlisberger, U.

Published in Journal of Physical Chemistry A

Volume 113

Pages 9595-9602

Date 2009

Keywords

Density-Functional Theory; Intramolecular Charge-Transfer; Through-Bond Interaction; The-Identity Approximation; Coupled-Cluster Theory; Model Cc2; Excitation-Energies; Basis-Sets; Deactivation Mechanisms; Electronic-Structure

DOI 10.1021/jp901356k

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Laboratories LCBC

Record Appears in Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LCBC - Laboratory of Computational Chemistry and Biochemistry
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