PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model

2009 ◽  
Vol 914 (1-3) ◽  
pp. 87-93 ◽  
Author(s):  
Roberto Improta ◽  
Vincenzo Barone
Keyword(s):  
Excited States ◽  
Dft Study ◽  
Cavity Model ◽  
Uracil Derivatives ◽  
Td Dft

A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution

2006 ◽  
pp. 254-257
Author(s):  
Thomas Gustavsson ◽  
Elodie Lazzarotto ◽  
Dimitra Markovitsi ◽  
Ákos Bányász ◽  
Roberto Improta ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Dft Study ◽  
Uracil Derivatives ◽  
Td Dft

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

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

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

2001 ◽  
Vol 105 (1) ◽  
pp. 184-189 ◽  
Author(s):  
Jürgen Full ◽  
Leticia González ◽  
Chantal Daniel
Keyword(s):  
Excited States ◽  
Dft Study ◽  
Td Dft

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

2006 ◽  
Vol 417 (4-6) ◽  
pp. 545-549 ◽  
Author(s):  
David Ambrosek ◽  
Sébastien Villaume ◽  
Leticia González ◽  
Chantal Daniel
Keyword(s):  
Excited States ◽  
Organometallic Complexes ◽  
Dft Study ◽  
Electronic Excited States ◽  
Td Dft

Excited states and optical response of a donor–acceptor substituted polyene: A TD-DFT study

2007 ◽  
Vol 433 (4-6) ◽  
pp. 305-311 ◽  
Author(s):  
Chao Wu ◽  
Sergei Tretiak ◽  
Vladimir Y. Chernyak
Keyword(s):  
Excited States ◽  
Optical Response ◽  
Dft Study ◽  
Td Dft ◽  
Donor Acceptor
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