Literature DB >> 12674603

Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems.

Stefan Grimme1, Maja Parac.   

Abstract

Year:  2003        PMID： 12674603     DOI： 10.1002/cphc.200390047

Source DB:  PubMed          Journal:  Chemphyschem        ISSN： 1439-4235            Impact factor:   3.102


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  32 in total

1.  A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry.

Authors:  Frank Neese
Journal:  J Biol Inorg Chem       Date:  2006-07-05       Impact factor: 3.358

2.  Photoselected electron transfer pathways in DNA photolyase.

Authors:  Tatiana R Prytkova; David N Beratan; Spiros S Skourtis
Journal:  Proc Natl Acad Sci U S A       Date:  2007-01-05       Impact factor: 11.205

3.  Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions.

Authors:  Dávid Mester; Péter R Nagy; Mihály Kállay
Journal:  J Chem Phys       Date:  2017-05-21       Impact factor: 3.488

4.  An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.

Authors:  Tonatiuh Rangel; Samia M Hamed; Fabien Bruneval; Jeffrey B Neaton
Journal:  J Chem Phys       Date:  2017-05-21       Impact factor: 3.488

5.  Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores.

Authors:  Kimihiro Susumu; Jonathan A N Fisher; Jieru Zheng; David N Beratan; Arjun G Yodh; Michael J Therien
Journal:  J Phys Chem A       Date:  2011-05-13       Impact factor: 2.781

6.  Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface.

Authors:  Caibin Zhao; Hongguang Ge; Lingxia Jin; Qiang Zhang; Zhanling Wang; Wenliang Wang; Shiwei Yin
Journal:  J Mol Model       Date:  2016-09-19       Impact factor: 1.810

7.  Nature of ground and electronic excited states of higher acenes.

Authors:  Yang Yang; Ernest R Davidson; Weitao Yang
Journal:  Proc Natl Acad Sci U S A       Date:  2016-08-15       Impact factor: 11.205

8.  Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.

Authors:  Lianjun Zheng; Nicholas F Polizzi; Adarsh R Dave; Agostino Migliore; David N Beratan
Journal:  J Phys Chem A       Date:  2016-03-15       Impact factor: 2.781

9.  Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory.

Authors:  Bryan M Wong; Timothy H Hsieh
Journal:  J Chem Theory Comput       Date:  2010-11-11       Impact factor: 6.006

10.  Spin multiplicity effects in doublet versus singlet emission: the photophysical consequences of a single electron.

Authors:  Caleb M Wehrmann; Muhammad Imran; Craig Pointer; Lisa A Fredin; Elizabeth R Young; Mark S Chen
Journal:  Chem Sci       Date:  2020-09-10       Impact factor: 9.825
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