TD/DFT Study of Hydrogen-Bonding-Concerned System in the Excited State

2019 ◽  
pp. 369-389
Author(s):  
Dandan Wang ◽  
Peng Li
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Dft Study ◽  
Td Dft

TD-DFT Study on the Excited-State Hydrogen Bonding of the p-Cresol–NH3–H2O Complex

2012 ◽  
Vol 23 (4) ◽  
pp. 1029-1038 ◽  
Author(s):  
Yufang Liu ◽  
Caifeng Zhang ◽  
Yonggang Yang ◽  
Dapeng Yang ◽  
Deheng Shi ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Dft Study ◽  
Td Dft

Molecular Design of Amino-type Hydrogen-Bonding Molecules for Excited-State Intramolecular Proton Transfer (ESIPT)-based Fluorescent Probe using TD-DFT Approach

2021 ◽  
Author(s):  
Narissa Kanlayakan ◽  
Nawee Kungwan
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Proton Transfer ◽  
Fluorescent Probe ◽  
Fluorescent Probes ◽  
Molecular Design ◽  
Intramolecular Proton Transfer ◽  
Proton Donor ◽  
Molecular Screening ◽  
Td Dft

A molecular screening for fluorescent probes harnessing excited-stated intramolecular proton transfer (ESIPT) of NH-type molecules having aminophenyl or tosylaminophenyl as a proton donor and benzimidazole, benzoxazole, benzothiazole, or imidazo[1,2-a]pyridine as...

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.

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