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Faraday Discussions
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June 30, 2022
Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)<sub>3</sub> and Fe(mtz)<sub>6</sub>
Marc Alías-Rodríguez, Miquel Huix-Rotllant, Coen de Graaf
The Journal of Physical Chemistry. A
|
December 23, 2017
Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes
Gerard Alcover-Fortuny, Jianfang Wu, Rosa Caballol, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 12, 2011
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation
Celestino Angeli, Carmen J Calzado, Coen de Graaf, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 24, 2013
H2S-mediated thermal and photochemical methane activation
Jonas Baltrusaitis, Coen de Graaf, Ria Broer, et al.
Inorganic Chemistry
|
May 11, 2016
Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes
Gerard Alcover-Fortuny, Rosa Caballol, Kristine Pierloot, et al.
Materials (Basel, Switzerland)
|
November 24, 2017
Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization
Josep Casellas, Gerard Alcover-Fortuny, Coen de Graaf, et al.
Journal of Computational Chemistry
|
April 8, 2009
Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: a spin-crossover perspective
Mikaël Kepenekian, Vincent Robert, Boris Le Guennic, et al.
Journal of Computational Chemistry
|
July 4, 2014
Improving the calculation of magnetic coupling constants in MRPT methods
Mariano Spivak, Celestino Angeli, Carmen J Calzado, et al.
Journal of Chemical Theory and Computation
|
April 21, 2026
Fragment-Based Configuration Interaction: Toward a Unifying Description of Biexcitonic Processes in Molecular Aggregates
Johannes E Adelsperger, Coen de Graaf, Merle I S Röhr
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
October 9, 2023
Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals
Xavier López, Tjerk P Straatsma, Aitor Sánchez-Mansilla, et al.
Page
of 8
Search research articles
Search
Showing results (31-40 of 79) with videos related to
Sort By:
Page
of 8
Faraday Discussions
|
June 30, 2022
Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)<sub>3</sub> and Fe(mtz)<sub>6</sub>
Marc Alías-Rodríguez, Miquel Huix-Rotllant, Coen de Graaf
The Journal of Physical Chemistry. A
|
December 23, 2017
Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes
Gerard Alcover-Fortuny, Jianfang Wu, Rosa Caballol, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 12, 2011
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation
Celestino Angeli, Carmen J Calzado, Coen de Graaf, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 24, 2013
H2S-mediated thermal and photochemical methane activation
Jonas Baltrusaitis, Coen de Graaf, Ria Broer, et al.
Inorganic Chemistry
|
May 11, 2016
Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes
Gerard Alcover-Fortuny, Rosa Caballol, Kristine Pierloot, et al.
Materials (Basel, Switzerland)
|
November 24, 2017
Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization
Josep Casellas, Gerard Alcover-Fortuny, Coen de Graaf, et al.
Journal of Computational Chemistry
|
April 8, 2009
Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: a spin-crossover perspective
Mikaël Kepenekian, Vincent Robert, Boris Le Guennic, et al.
Journal of Computational Chemistry
|
July 4, 2014
Improving the calculation of magnetic coupling constants in MRPT methods
Mariano Spivak, Celestino Angeli, Carmen J Calzado, et al.
Journal of Chemical Theory and Computation
|
April 21, 2026
Fragment-Based Configuration Interaction: Toward a Unifying Description of Biexcitonic Processes in Molecular Aggregates
Johannes E Adelsperger, Coen de Graaf, Merle I S Röhr
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
October 9, 2023
Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals
Xavier López, Tjerk P Straatsma, Aitor Sánchez-Mansilla, et al.
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of 8