Electronic structure and optical spectra of catechol on TiO2nanoparticles from real time TD-DFT simulations

2011 ◽  
Vol 13 (4) ◽  
pp. 1506-1514 ◽  
Author(s):  
R. Sánchez-de-Armas ◽  
M. A. San-Miguel ◽  
J. Oviedo ◽  
A. Márquez ◽  
J. F. Sanz
Keyword(s):  
Electronic Structure ◽  
Real Time ◽  
Optical Spectra ◽  
Td Dft ◽  
Dft Simulations

Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters

2010 ◽  
Vol 6 (9) ◽  
pp. 2856-2865 ◽  
Author(s):  
Rocío Sánchez-de-Armas ◽  
Jaime Oviedo López ◽  
Miguel A. San-Miguel ◽  
Javier Fdez. Sanz ◽  
Pablo Ordejón ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Solar Cells ◽  
Electronic Absorption Spectrum ◽  
Real Time ◽  
Electronic Absorption ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Td Dft ◽  
Dft Simulations ◽  
Sensitized Solar Cells

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)...

Effect of oxygen vacancy on electronic structure and optical spectra of SrO crystal

2021 ◽  
Vol 133 ◽  
pp. 105940
Author(s):  
Ru-xi Sun ◽  
Ting-yu Liu ◽  
Chun-yu Shi ◽  
Jia-mei Song ◽  
Kai-li Wu
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Optical Spectra ◽  
Effect Of Oxygen

scholarly journals TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation

2021 ◽  
Author(s):  
Vinícius Vaz da Cruz ◽  
Sebastian Eckert ◽  
Alexander Föhlisch
Keyword(s):  
Accurate Description ◽  
X Ray ◽  
X Ray Scattering ◽  
Td Dft ◽  
Dft Simulations ◽  
Subspace Approximation ◽  
Ray Scattering

Truncation of orbital subspaces in TD-DFT yields an accurate description of RIXS spectra for soft X-ray K-edges.

scholarly journals Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

2017 ◽  
Vol 13 (9) ◽  
pp. 4410-4420 ◽  
Author(s):  
Soumen Ghosh ◽  
Amity Andersen ◽  
Laura Gagliardi ◽  
Christopher J. Cramer ◽  
Niranjan Govind
Keyword(s):  
Real Time ◽  
Optical Spectra ◽  
Organic Systems ◽  
Time Propagation ◽  
Effective Hamiltonians

Optical spectra and electronic structure of poly(3-methylthiophene)

1987 ◽  
Vol 18 (1-3) ◽  
pp. 225-228 ◽  
Author(s):  
S. Hasegawa ◽  
K. Kamiya ◽  
J. Tanaka ◽  
M. Tanaka
Keyword(s):  
Electronic Structure ◽  
Optical Spectra

Optical spectra and electronic structure of CdFeTe mixed crystals

1998 ◽  
Vol 184-185 ◽  
pp. 1128-1131 ◽  
Author(s):  
T.P. Surkova ◽  
S.A. Permogorov ◽  
L.N. Tenishev ◽  
V.R. Galakhov
Keyword(s):  
Electronic Structure ◽  
Optical Spectra ◽  
Mixed Crystals

Electronic structure of the S1state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

2013 ◽  
Vol 34 (12) ◽  
pp. 987-1004 ◽  
Author(s):  
Karina Kornobis ◽  
Neeraj Kumar ◽  
Piotr Lodowski ◽  
Maria Jaworska ◽  
Piotr Piecuch ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Td Dft
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