scholarly journals The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

2014 ◽  
Vol 13 (11) ◽  
pp. 1549-1560 ◽  
Author(s):  
Divya Sharma ◽  
Martin J. Paterson
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Spectra ◽  
Water Cluster ◽  
Density Functional ◽  
Uv Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

MP2, DFT and TD-DFT applied to benzene–(water)6 clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Vibrational Structure in the Electronic Spectra of C60 and Fullerene Derivatives as Studied by Time-Dependent Density Functional Theory

2019 ◽  
Vol 2 (12) ◽  
pp. 121-132
Author(s):  
Alexey A. Popov ◽  
Vitaly Korepanov ◽  
Vladimir M. Senyavin ◽  
Sergey Troyanov ◽  
B. S. Razbirin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Vibrational Structure ◽  
Time Dependent ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Dependent Density

Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory

2019 ◽  
Vol 151 (17) ◽  
pp. 174109 ◽  
Author(s):  
Johannes Tölle ◽  
Michael Böckers ◽  
Niklas Niemeyer ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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