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Journal of Chemical Theory and Computation
|
March 7, 2025
Universal Framework for Multiconfigurational DFT
Mickael G Delcey
Journal of Chemical Theory and Computation
|
August 19, 2023
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
Mikael Scott, Mickael G Delcey
The Journal of Physical Chemistry. A
|
October 27, 2023
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
Gabriel L S Rodrigues, Mikael Scott, Mickael G Delcey
Journal of Chemical Theory and Computation
|
April 27, 2023
Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
Juan Angel de Gracia Triviño, Mickael G Delcey, Göran Wendin
Journal of Chemical Theory and Computation
|
January 13, 2024
Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale
Mikael Scott, Gabriel L S Rodrigues, Xin Li, et al.
The Journal of Chemical Physics
|
January 17, 2013
Communication: theoretical prediction of the structure and spectroscopic properties of the X̃ and à states of hydroxymethyl peroxy (HOCH2OO) radical
Mickael G Delcey, Roland Lindh, Roberto Linguerri, et al.
Journal of Chemical Theory and Computation
|
July 1, 2026
A State-Averaged Formulation for Variational Multiconfigurational Pair-Density Functional Theory
Gabriel L S Rodrigues, Frederik Kamper Jørgensen, Mickael G Delcey, et al.
Journal of Computational Chemistry
|
April 3, 2019
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
Mickael G Delcey, Lasse Kragh Sørensen, Morgane Vacher, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study
Daniel Roca-Sanjuán, Mickael G Delcey, Isabelle Navizet, et al.
Journal of Chemical Theory and Computation
|
November 21, 2025
Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory
Gabriel L S Rodrigues, Mickael G Delcey, Gemma C Solomon, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
March 7, 2025
Universal Framework for Multiconfigurational DFT
Mickael G Delcey
Journal of Chemical Theory and Computation
|
August 19, 2023
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
Mikael Scott, Mickael G Delcey
The Journal of Physical Chemistry. A
|
October 27, 2023
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
Gabriel L S Rodrigues, Mikael Scott, Mickael G Delcey
Journal of Chemical Theory and Computation
|
April 27, 2023
Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
Juan Angel de Gracia Triviño, Mickael G Delcey, Göran Wendin
Journal of Chemical Theory and Computation
|
January 13, 2024
Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale
Mikael Scott, Gabriel L S Rodrigues, Xin Li, et al.
The Journal of Chemical Physics
|
January 17, 2013
Communication: theoretical prediction of the structure and spectroscopic properties of the X̃ and à states of hydroxymethyl peroxy (HOCH2OO) radical
Mickael G Delcey, Roland Lindh, Roberto Linguerri, et al.
Journal of Chemical Theory and Computation
|
July 1, 2026
A State-Averaged Formulation for Variational Multiconfigurational Pair-Density Functional Theory
Gabriel L S Rodrigues, Frederik Kamper Jørgensen, Mickael G Delcey, et al.
Journal of Computational Chemistry
|
April 3, 2019
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
Mickael G Delcey, Lasse Kragh Sørensen, Morgane Vacher, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study
Daniel Roca-Sanjuán, Mickael G Delcey, Isabelle Navizet, et al.
Journal of Chemical Theory and Computation
|
November 21, 2025
Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory
Gabriel L S Rodrigues, Mickael G Delcey, Gemma C Solomon, et al.
Page
of 1