A Theoretical Study of the Magnetic Circular Dichroism Spectrum for Sulfite Oxidase Based on Time-Dependent Density Functional Theory

2009 ◽  
Vol 48 (7) ◽  
pp. 2880-2886 ◽  
Author(s):  
Elizabeth Hernandez-Marin ◽  
Michael Seth ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Circular Dichroism ◽  
Sulfite Oxidase ◽  
Time Dependent ◽  
Functional Theory ◽  
Magnetic Circular Dichroism Spectrum ◽  
Circular Dichroïsm ◽  
Dependent Density

scholarly journals Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

2020 ◽  
Author(s):  
Simone Ghidinelli ◽  
Giovanna Longhi ◽  
Sergio Abbate ◽  
Christof Hättig ◽  
Sonia Coriani
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Dipole Transition ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density

The UV-Vis absorption and Magnetic Circular Dichroism spectra of naphthalene and some of its derivatives have been simulated at the Coupled Cluster Singles and<br>Approximate Doubles (CC2) level of theory, and at the Time-Dependent Density Functional Theory level (TD-DFT) using the B3LYP and CAM-B3LYP functionals. DFT and CC2 predict in general opposite energetic ordering of the Lb and La transitions (in gas phase), as previously observed in adenine. The CC2 simulations of UV and MCD spectra show the best agreement with the experimental data. Analysis of the Cartesian<br>components of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretation<br>of the electronic transitions and the Faraday B term inversion among the naphthalene<br>derivatives.

scholarly journals Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory

2012 ◽  
Vol 51 (5) ◽  
pp. 2821-2831 ◽  
Author(s):  
A. R. G. Smith ◽  
M. J. Riley ◽  
P. L. Burn ◽  
I. R. Gentle ◽  
S.-C. Lo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Time Dependent ◽  
Functional Theory ◽  
Relativistic Time ◽  
Circular Dichroïsm ◽  
Dependent Density

scholarly journals Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation

2004 ◽  
Vol 120 (23) ◽  
pp. 10942-10954 ◽  
Author(s):  
Michael Seth ◽  
Tom Ziegler ◽  
Arup Banerjee ◽  
Jochen Autschbach ◽  
Stan J. A. van Gisbergen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Time Dependent ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density
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