A multi state-CASPT2 vs. TD-DFT study of the electronic excited states of RCo(CO)4 (R=H, CH3) organometallic complexes

The influence of the (η6-arene)2M (M = Cr, V, Cr+) composition on parameters of intravalency and Rydberg transitions is explained on the basis of time-dependent DFT.

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The electronic excited states of a model organic endoperoxide: A comparison of TD-DFT and ab initio methods

Chemical Physics Letters ◽

10.1016/j.cplett.2007.08.067 ◽

2007 ◽

Vol 446 (4-6) ◽

pp. 262-267 ◽

Cited By ~ 9

Author(s):

Inés Corral ◽

Leticia González

Keyword(s):

Ab Initio ◽

Excited States ◽

Ab Initio Methods ◽

Electronic Excited States ◽

Td Dft

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A TD-DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening

Journal of Computational Chemistry ◽

10.1002/jcc.21932 ◽

2011 ◽

Vol 32 (16) ◽

pp. 3475-3484 ◽

Cited By ~ 26

Author(s):

Yu-Fang Liu ◽

Da-Peng Yang ◽

De-Heng Shi ◽

Jin-Feng Sun

Keyword(s):

Hydrogen Bonding ◽

Excited States ◽

Dft Study ◽

Electronically Excited States ◽

Td Dft ◽

Electronically Excited

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Excited States Decay of the A−T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-methyl-thymine)2Stacked Tetramer

Journal of the American Chemical Society ◽

10.1021/ja904777h ◽

2009 ◽

Vol 131 (42) ◽

pp. 15232-15245 ◽

Cited By ~ 93

Author(s):

F. Santoro ◽

V. Barone ◽

R. Improta

Keyword(s):

Aqueous Solution ◽

Excited States ◽

Dft Study ◽

Td Dft

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Excited states of six oxazine 1 conformers in aqueous solution: TD-DFT/DFT study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117456 ◽

2021 ◽

pp. 117456

Author(s):

Nicolay S. Yaroshenko ◽

Lyudmila O. Kostjukova ◽

Victor V. Kostjukov

Keyword(s):

Aqueous Solution ◽

Excited States ◽

Dft Study ◽

Td Dft ◽

Oxazine 1

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A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States of η5-CpMn(CO)3

The Journal of Physical Chemistry A ◽

10.1021/jp002042f ◽

2001 ◽

Vol 105 (1) ◽

pp. 184-189 ◽

Cited By ~ 29

Author(s):

Jürgen Full ◽

Leticia González ◽

Chantal Daniel

Keyword(s):

Excited States ◽

Dft Study ◽

Td Dft

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Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1614-x ◽

2015 ◽

Vol 134 (2) ◽

Cited By ~ 11

Author(s):

Juan Pablo Martínez ◽

Sílvia Osuna ◽

Miquel Solà ◽

Alexander Voityuk

Keyword(s):

Molecular Dynamics ◽

Excited States ◽

Charge Separation ◽

Dft Study ◽

Electronically Excited States ◽

Td Dft ◽

Electronically Excited ◽

Donor Acceptor

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The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

Physical Chemistry Chemical Physics ◽

10.1039/b718562f ◽

2008 ◽

Vol 10 (19) ◽

pp. 2656 ◽

Cited By ~ 66

Author(s):

Roberto Improta

Keyword(s):

Aqueous Solution ◽

Excited States ◽

Dft Study ◽

Td Dft

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Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study

RSC Advances ◽

10.1039/d1ra08795a ◽

2022 ◽

Vol 12 (3) ◽

pp. 1704-1717

Author(s):

Qabas Alkhatib ◽

Wissam Helal ◽

Ali Marashdeh

Keyword(s):

Excited States ◽

Spin Component ◽

Excitation Energies ◽

Electronic Excited States ◽

Benchmark Study ◽

Td Dft ◽

Hybrid Functionals

The excitation energies of 13 BODIPY dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals. Spin-component-scaled double-hybrid (DSD) functionals are found to show the best performance.

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