Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

2013 ◽  
Vol 34 (29) ◽  
pp. 2498-2501 ◽  
Author(s):  
Masahiro Ehara ◽  
Ryoichi Fukuda ◽  
Carlo Adamo ◽  
Ilaria Ciofini
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Td Dft ◽  
Charge Transfer Excitation

Synthesis and photophysical properties of extended π conjugated naphthalimides

2017 ◽  
Vol 16 (4) ◽  
pp. 539-546 ◽  
Author(s):  
C. Rémy ◽  
C. Allain ◽  
I. Leray
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Photoinduced Charge Transfer ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Td Dft ◽  
Photoinduced Charge

A series of π conjugated naphthalimide derivatives were prepared. Compounds display efficient photoinduced charge transfer in solution which was rationalized by time-resolved spectroscopy and modelled by TD-DFT calculations.

scholarly journals Band-selective dynamics in charge-transfer excited iron carbene complexes

2019 ◽  
Vol 216 ◽  
pp. 191-210 ◽  
Author(s):  
Pavel Chábera ◽  
Lisa A. Fredin ◽  
Kasper S. Kjær ◽  
Nils W. Rosemann ◽  
Linnea Lindh ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Dft Calculations ◽  
Ultrafast Spectroscopy ◽  
Carbene Complexes ◽  
Carbene Complex ◽  
State Evolution ◽  
Td Dft

A combination of ultrafast spectroscopy and DFT/TD-DFT calculations of a recently synthesised iron carbene complex elucidates the ultrafast excited state evolution processes in these systems.

scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

Exploring of Indole Derivatives for ESIPT Emission: A New ESIPT-based Fluorescence Skeleton and TD-DFT Calculations

2021 ◽  
pp. 113487
Author(s):  
Serdal Kaya ◽  
Hatice Gülten Aydın ◽  
Selbi Keskin ◽  
Zeynep Ekmekci ◽  
Nurettin Menges
Keyword(s):  
Dft Calculations ◽  
Indole Derivatives ◽  
Td Dft
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