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The Journal of Physical Chemistry. A
|
January 31, 2023
Spin-Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Physical Chemistry Chemical Physics : PCCP
|
March 14, 2019
Triangular graphene nanofragments: open-shell character and doping
María E Sandoval-Salinas, Abel Carreras, David Casanova
Inorganic Chemistry
|
May 15, 2013
Pseudo-symmetry analysis of the d-block molecular orbitals in four-coordinate complexes
Andrés Falceto, David Casanova, Pere Alemany, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
April 20, 2011
A continuous symmetry analysis of chemical bonding
Chaim Dryzun, Pere Alemany, David Casanova, et al.
Journal of Chemical Theory and Computation
|
December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
David Casanova, Sergey Gusarov, Andriy Kovalenko, et al.
The Journal of Physical Chemistry. A
|
September 10, 2009
Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthrene
Young Min Rhee, David Casanova, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 27, 2015
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction
Young Min Rhee, David Casanova, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
July 10, 2020
The role of CT excitations in PDI aggregates
Maria Zubiria-Ulacia, Jon M Matxain, David Casanova
Physical Chemistry Chemical Physics : PCCP
|
April 2, 2024
Reverse intersystem crossing mechanisms in doped triangulenes
Asier E Izu, Jon M Matxain, David Casanova
The Journal of Chemical Physics
|
April 3, 2021
Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Page
of 16
Search research articles
Search
Showing results (41-50 of 153) with videos related to
Sort By:
Page
of 16
The Journal of Physical Chemistry. A
|
January 31, 2023
Spin-Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Physical Chemistry Chemical Physics : PCCP
|
March 14, 2019
Triangular graphene nanofragments: open-shell character and doping
María E Sandoval-Salinas, Abel Carreras, David Casanova
Inorganic Chemistry
|
May 15, 2013
Pseudo-symmetry analysis of the d-block molecular orbitals in four-coordinate complexes
Andrés Falceto, David Casanova, Pere Alemany, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
April 20, 2011
A continuous symmetry analysis of chemical bonding
Chaim Dryzun, Pere Alemany, David Casanova, et al.
Journal of Chemical Theory and Computation
|
December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
David Casanova, Sergey Gusarov, Andriy Kovalenko, et al.
The Journal of Physical Chemistry. A
|
September 10, 2009
Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthrene
Young Min Rhee, David Casanova, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 27, 2015
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction
Young Min Rhee, David Casanova, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
July 10, 2020
The role of CT excitations in PDI aggregates
Maria Zubiria-Ulacia, Jon M Matxain, David Casanova
Physical Chemistry Chemical Physics : PCCP
|
April 2, 2024
Reverse intersystem crossing mechanisms in doped triangulenes
Asier E Izu, Jon M Matxain, David Casanova
The Journal of Chemical Physics
|
April 3, 2021
Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Page
of 16