The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water

2008 ◽  
Vol 112 (35) ◽  
pp. 10769-10772 ◽  
Author(s):  
Yannick Mercier ◽  
Fabrizio Santoro ◽  
Mar Reguero ◽  
Roberto Improta
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Dft Study ◽  
Td Dft

The excited state behavior of cytosine in the gas phase: A TD-DFT study

2014 ◽  
Vol 1040-1041 ◽  
pp. 186-194 ◽  
Author(s):  
Francisco J. Avila Ferrer ◽  
Fabrizio Santoro ◽  
Roberto Improta
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Dft Study ◽  
State Behavior ◽  
Td Dft

Computational modelling of singlet excitation energy transfer: a DFT/TD-DFT study of the ground and excited state properties of a syn bimane dimer system using non-empirically tuned range-separated functionals

2018 ◽  
Vol 42 (16) ◽  
pp. 13732-13743 ◽  
Author(s):  
Z. C. Wong ◽  
W. Y. Fan ◽  
T. S. Chwee
Keyword(s):  
Energy Transfer ◽  
Excited State ◽  
Excitation Energy ◽  
Excitation Energy Transfer ◽  
Computational Modelling ◽  
Dft Study ◽  
Sequence Of Events ◽  
Td Dft

Range-tuned DFT/TD-DFT improves predicted properties for the sequence of events leading to excitation energy transfer (EET) in bimanes.

A TD-DFT study on the electronic spectrum of Ru(II)L2 [L=bis(5′-methyl-2,2′-bipyridine-6-carboxylato)] in the gas phase and DMF solution

2006 ◽  
Vol 330 (1-2) ◽  
pp. 204-211 ◽  
Author(s):  
Ying Xu ◽  
Wen-Kai Chen ◽  
Mei-Juan Cao ◽  
Shu-Hong Liu ◽  
Jun-Qian Li ◽  
...  
Keyword(s):  
Electronic Spectrum ◽  
Gas Phase ◽  
Dft Study ◽  
Td Dft
Sign in / Sign up

Export Citation Format

Share Document