Time-Dependent Density Functional Theory Investigation of the Electronic Structure and Chiroptical Properties of Curved and Helical Silver Nanowires

2015 ◽  
Vol 119 (29) ◽  
pp. 8163-8173 ◽  
Author(s):  
Natalia V. Karimova ◽  
Christine M. Aikens
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Silver Nanowires ◽  
Time Dependent ◽  
Functional Theory ◽  
Chiroptical Properties ◽  
Dependent Density

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)...

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

scholarly journals Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

2002 ◽  
Vol 117 (2) ◽  
pp. 581-592 ◽  
Author(s):  
Jochen Autschbach ◽  
Serguei Patchkovskii ◽  
Tom Ziegler ◽  
Stan J. A. van Gisbergen ◽  
Evert Jan Baerends
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Time Dependent ◽  
Functional Theory ◽  
Chiroptical Properties ◽  
Optical Rotations ◽  
Dependent Density

scholarly journals Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18519-18525
Author(s):  
Jiawei Li ◽  
Deming Han ◽  
Jing Gao ◽  
Tong Chen ◽  
Bao Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Photophysical Properties ◽  
Theoretical Perspective ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dependent Density

The electronic structure and photophysical properties of four tris-cyclometalated iridium(iii) complexes have been theoretically investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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