Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline-Reference-Cited by-同舟云学术

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Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

Published:2013-05-07 Issue:9-11 Volume:111 Page:1235-1248
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Eriksen Janus J.¹,Sauer Stephan P.A.¹,Mikkelsen Kurt V.¹,Christiansen Ove²,Jensen Hans Jørgen Aa.³,Kongsted Jacob³

Affiliation:

1. a Department of Chemistry , University of Copenhagen , Universitetsparken 5, Copenhagen Ø , DK-2100 , Denmark

2. b Center for Oxygen Microscopy and Imaging, Department of Chemistry , Aarhus University , Langelandsgade 140, Aarhus C , DK-8000 , Denmark

3. c Department of Physics, Chemistry and Pharmacy , University of Southern Denmark , Campusvej 55, Odense M , DK-5230 , Denmark

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2013.793841

Reference70 articles.

1. Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions

2. UCSF Chimera?A visualization system for exploratory research and analysis

3. Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method

4. Solvent Effects on the Electronic Transitions of p-Nitroaniline: A QM/EFP Study

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