Publications by authors named "Luis Lain"

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Determining the Ensemble -Representability of Reduced Density Matrices.
Ofelia B Oña, Gustavo E Massaccesi, Pablo Capuzzi, Luis Lain, Alicia Torre

J Chem Theory Comput· December 2025

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Generalized spin in the variational determination of two-electron reduced density matrices within the doubly occupied configuration interaction framework.
Tomás R Ayala, Elías Ríos, Ofelia B Oña, Luis Lain, Alicia Torre

J Chem Phys· September 2025

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Determining the N-representability of transition reduced density matrices.
Gustavo E Massaccesi, Pablo Capuzzi, Ofelia B Oña, Luis Lain, Alicia Torre

J Chem Phys· July 2025

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Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment.
Javier Garcia, Diego R Alcoba, Alicia Torre, Luis Lain, Ofelia B Oña

J Chem Phys· December 2024

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Determining the -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling.
Gustavo E Massaccesi, Ofelia B Oña, Pablo Capuzzi, Juan I Melo, Luis Lain

J Chem Theory Comput· November 2024

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Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework.
Diego R Alcoba, Luis Lain, Alicia Torre, Tomás R Ayala, Ofelia B Oña

J Phys Chem A· August 2024

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DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction.
Juan E Peralta, Veronica Barone, Juan I Melo, Diego R Alcoba, Gustavo E Massaccesi, Luis Lain

J Phys Chem A· July 2024

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A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme.
Diego R Alcoba, Ofelia B Oña, Alicia Torre, Luis Lain, Guadalupe Sierra

J Chem Phys· April 2024

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Generalized spin σ-SCF method.
Ofelia B Oña, Gustavo E Massaccesi, Juan I Melo, Alicia Torre, Luis Lain

J Chem Phys· December 2023

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Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method.
Adán Garros, Diego R Alcoba, Pablo Capuzzi, Luis Lain, Alicia Torre

J Chem Phys· September 2023

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Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-CBH)]Cs.
José F Marco, Juan Z Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B Oña, Luis Lain

ACS Omega· April 2023

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Influence of the N-representability conditions on the variational determination of two-electron reduced density matrices for ground and excited N-electron states in the doubly occupied configuration interaction space.
Dario A Corvalan, Ofelia B Oña, Diego R Alcoba, Alicia Torre, Luis Lain

J Chem Phys· November 2022

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Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems.
Elías Ríos, Diego R Alcoba, Luis Lain, Alicia Torre, Ofelia B Oña

J Chem Phys· July 2022

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Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach.
Diego R Alcoba, Ofelia B Oña, Luis Lain, Alicia Torre, Pablo Capuzzi

J Chem Phys· June 2021

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Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems.
Ofelia B Oña, Alicia Torre, Luis Lain, Diego R Alcoba, Elías Ríos

J Chem Phys· August 2020

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Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions.
Diego R Alcoba, Alicia Torre, Luis Lain, Gustavo E Massaccesi, Ofelia B Oña

J Chem Phys· April 2019

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Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.
Ofelia B Oña, Diego R Alcoba, Gustavo E Massaccesi, Alicia Torre, Luis Lain

Inorg Chem· February 2019

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Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle -representability conditions.
Diego R Alcoba, Pablo Capuzzi, Alvaro Rubio-García, Jorge Dukelsky, Gustavo E Massaccesi, Luis Lain

J Chem Phys· November 2018

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Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.
Diego R Alcoba, Ofelia B Oña, Gustavo E Massaccesi, Alicia Torre, Luis Lain

Inorg Chem· July 2018

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Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions.
Diego R Alcoba, Alicia Torre, Luis Lain, Gustavo E Massaccesi, Ofelia B Oña

J Chem Phys· January 2018

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Analysis of molecular and (di)atomic dual-descriptor functions and matrices.
Diego R Alcoba, Ofelia B Oña, Alicia Torre, Luis Lain, Patrick Bultinck

J Mol Model· June 2017

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Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.
Ofelia B Oña, Olivier De Clercq, Diego R Alcoba, Alicia Torre, Luis Lain

Chemphyschem· September 2016

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Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment.
Diego R Alcoba, Alicia Torre, Luis Lain, Gustavo E Massaccesi, Ofelia B Oña

J Chem Phys· July 2016

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Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions.
Mario Van Raemdonck, Diego R Alcoba, Ward Poelmans, Stijn De Baerdemacker, Alicia Torre, Luis Lain

J Chem Phys· September 2015

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Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.
Ward Poelmans, Mario Van Raemdonck, Brecht Verstichel, Stijn De Baerdemacker, Alicia Torre, Luis Lain

J Chem Theory Comput· September 2015

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