Search research articles
Contact Us
Filters
Showing results (1-10 of 31) with videos related to
Page
of 4
Sort By:
The Journal of Physical Chemistry Letters
|
September 25, 2024
Computation of Magnetic Exchange Couplings in Photoexcited Systems Based on KS-DFT
Grégoire David, Boris Le Guennic
Journal of Chemical Theory and Computation
|
October 18, 2017
What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
Grégoire David, Nathalie Guihéry, Nicolas Ferré
Journal of Chemical Theory and Computation
|
December 8, 2022
Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method
Grégoire David, Nicolas Ferré, Boris Le Guennic
The Journal of Physical Chemistry. A
|
August 2, 2018
Qualitative Views on the Polyradical Character of Long Acenes
Georges Trinquier, Grégoire David, Jean-Paul Malrieu
Chemical Communications (Cambridge, England)
|
October 1, 2024
Promoting exchange coupling in (Cp<sup>iPr</sup>)<sub>2</sub>Gd<sub>2</sub>X<sub>3</sub> complexes
Grégoire David, Boris Le Guennic, Daniel Reta
The Journal of Chemical Physics
|
November 21, 2020
Consistent spin decontamination of broken-symmetry calculations of diradicals
Grégoire David, Georges Trinquier, Jean-Paul Malrieu
Polymers
|
April 10, 2019
Mitigating the Impact of Cellulose Particles on the Performance of Biopolyester-Based Composites by Gas-Phase Esterification
Grégoire David, Nathalie Gontard, Hélène Angellier-Coussy
Physical Chemistry Chemical Physics : PCCP
|
May 10, 2023
Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT
Gwenhaël Duplaix-Rata, Boris Le Guennic, Grégoire David
Inorganic Chemistry
|
September 27, 2018
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory
Grégoire David, Frank Wennmohs, Frank Neese, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 4, 2024
What governs magnetic exchange couplings in radical-bridged dinuclear complexes?
Grégoire David, Gwenhaël Duplaix-Rata, Boris Le Guennic
Page
of 4
Search research articles
Search
Showing results (1-10 of 31) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry Letters
|
September 25, 2024
Computation of Magnetic Exchange Couplings in Photoexcited Systems Based on KS-DFT
Grégoire David, Boris Le Guennic
Journal of Chemical Theory and Computation
|
October 18, 2017
What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
Grégoire David, Nathalie Guihéry, Nicolas Ferré
Journal of Chemical Theory and Computation
|
December 8, 2022
Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method
Grégoire David, Nicolas Ferré, Boris Le Guennic
The Journal of Physical Chemistry. A
|
August 2, 2018
Qualitative Views on the Polyradical Character of Long Acenes
Georges Trinquier, Grégoire David, Jean-Paul Malrieu
Chemical Communications (Cambridge, England)
|
October 1, 2024
Promoting exchange coupling in (Cp<sup>iPr</sup>)<sub>2</sub>Gd<sub>2</sub>X<sub>3</sub> complexes
Grégoire David, Boris Le Guennic, Daniel Reta
The Journal of Chemical Physics
|
November 21, 2020
Consistent spin decontamination of broken-symmetry calculations of diradicals
Grégoire David, Georges Trinquier, Jean-Paul Malrieu
Polymers
|
April 10, 2019
Mitigating the Impact of Cellulose Particles on the Performance of Biopolyester-Based Composites by Gas-Phase Esterification
Grégoire David, Nathalie Gontard, Hélène Angellier-Coussy
Physical Chemistry Chemical Physics : PCCP
|
May 10, 2023
Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT
Gwenhaël Duplaix-Rata, Boris Le Guennic, Grégoire David
Inorganic Chemistry
|
September 27, 2018
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory
Grégoire David, Frank Wennmohs, Frank Neese, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 4, 2024
What governs magnetic exchange couplings in radical-bridged dinuclear complexes?
Grégoire David, Gwenhaël Duplaix-Rata, Boris Le Guennic
Page
of 4