Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range-separated density functional theory

2015 ◽  
Vol 37 (7) ◽  
pp. 684-693 ◽  
Author(s):  
Haitao Sun ◽  
Shian Zhang ◽  
Cheng Zhong ◽  
Zhenrong Sun
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Dna Base

Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory

2018 ◽  
Vol 20 (6) ◽  
pp. 3911-3917 ◽  
Author(s):  
Takao Otsuka ◽  
Masato Sumita ◽  
Hironori Izawa ◽  
Kenji Morihashi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Excited States ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

Inter-molecular charge transfer (SET) and intra-molecular charge transfer (SM1) excited states are involved in the photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

scholarly journals Modelling excited states of weakly bound complexes with density functional theory

2014 ◽  
Vol 16 (28) ◽  
pp. 14455-14462 ◽  
Author(s):  
Edward A. Briggs ◽  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Rydberg State ◽  
Dispersion Correction ◽  
Weakly Bound ◽  
Functional Theory ◽  
Weakly Bound Complexes

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

scholarly journals Corrigendum: Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

ChemPhysChem ◽  
2014 ◽  
Vol 15 (18) ◽  
pp. 3892-3892
Author(s):  
Csaba Daday ◽  
Carolin König ◽  
Johannes Neugebauer ◽  
Claudia Filippi
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Functional Theory
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