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Physical Chemistry Chemical Physics : PCCP
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March 8, 2023
Excited state potential energy surfaces of <i>N</i>-phenylpyrrole upon twisting: reference values and comparison between BSE/<i>GW</i> and TD-DFT
Iryna Knysh, Kelvine Letellier, Ivan Duchemin, et al.
The Journal of Physical Chemistry Letters
|
July 9, 2016
Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids
Jing Li, Gabriele D'Avino, Ivan Duchemin, et al.
The Journal of Chemical Physics
|
April 11, 2024
Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels
Iryna Knysh, Denez Raimbault, Ivan Duchemin, et al.
The Journal of Physical Chemistry Letters
|
April 17, 2020
Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
Pierre-François Loos, Anthony Scemama, Ivan Duchemin, et al.
Journal of Chemical Theory and Computation
|
February 26, 2020
Accurate Prediction of the S<sub>1</sub> Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations
Aseem Rajan Kshirsagar, Gabriele D'Avino, Xavier Blase, et al.
The Journal of Chemical Physics
|
July 11, 2023
Lagrangian Z-vector approach to Bethe-Salpeter analytic gradients: Assessing approximations
J Villalobos-Castro, Iryna Knysh, Denis Jacquemin, et al.
The Journal of Chemical Physics
|
January 24, 2016
GW and Bethe-Salpeter study of small water clusters
Xavier Blase, Paul Boulanger, Fabien Bruneval, et al.
The Journal of Physical Chemistry. A
|
July 25, 2017
Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions
Cloé Azarias, Chloé Habert, Šimon Budzák, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 31, 2023
Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/<i>GW</i>, and TD-DFT values
Iryna Knysh, Jose D J Villalobos-Castro, Ivan Duchemin, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
Paul Boulanger, Siwar Chibani, Boris Le Guennic, et al.
Page
of 5
Search research articles
Search
Showing results (31-40 of 46) with videos related to
Sort By:
Page
of 5
Physical Chemistry Chemical Physics : PCCP
|
March 8, 2023
Excited state potential energy surfaces of <i>N</i>-phenylpyrrole upon twisting: reference values and comparison between BSE/<i>GW</i> and TD-DFT
Iryna Knysh, Kelvine Letellier, Ivan Duchemin, et al.
The Journal of Physical Chemistry Letters
|
July 9, 2016
Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids
Jing Li, Gabriele D'Avino, Ivan Duchemin, et al.
The Journal of Chemical Physics
|
April 11, 2024
Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels
Iryna Knysh, Denez Raimbault, Ivan Duchemin, et al.
The Journal of Physical Chemistry Letters
|
April 17, 2020
Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
Pierre-François Loos, Anthony Scemama, Ivan Duchemin, et al.
Journal of Chemical Theory and Computation
|
February 26, 2020
Accurate Prediction of the S<sub>1</sub> Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations
Aseem Rajan Kshirsagar, Gabriele D'Avino, Xavier Blase, et al.
The Journal of Chemical Physics
|
July 11, 2023
Lagrangian Z-vector approach to Bethe-Salpeter analytic gradients: Assessing approximations
J Villalobos-Castro, Iryna Knysh, Denis Jacquemin, et al.
The Journal of Chemical Physics
|
January 24, 2016
GW and Bethe-Salpeter study of small water clusters
Xavier Blase, Paul Boulanger, Fabien Bruneval, et al.
The Journal of Physical Chemistry. A
|
July 25, 2017
Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions
Cloé Azarias, Chloé Habert, Šimon Budzák, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 31, 2023
Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/<i>GW</i>, and TD-DFT values
Iryna Knysh, Jose D J Villalobos-Castro, Ivan Duchemin, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
Paul Boulanger, Siwar Chibani, Boris Le Guennic, et al.
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of 5