LUIS
LAIN PEREZ
Chercheur/Chercheuse/a dans le période 1988-2018
Publications (103) Publications de LUIS LAIN PEREZ
2019
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Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands
Inorganic Chemistry, Vol. 58, Núm. 4, pp. 2550-2557
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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
Journal of Chemical Physics, Vol. 150, Núm. 16
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Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
Journal of Chemical Physics, Vol. 151, Núm. 15
2018
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An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
International Journal of Quantum Chemistry, Vol. 118, Núm. 14
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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
Journal of Chemical Physics, Vol. 148, Núm. 2
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Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework
Advances in Quantum Chemistry (Academic Press Inc.), pp. 315-332
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Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands
Inorganic Chemistry, Vol. 57, Núm. 13, pp. 7763-7769
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Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions
Journal of Chemical Physics, Vol. 149, Núm. 19
2017
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Analysis of molecular and (di)atomic dual-descriptor functions and matrices
Journal of Molecular Modeling, Vol. 23, Núm. 6
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Determination of exchange coupling constants in linear polyradicals by means of local spins
Theoretical Chemistry Accounts, Vol. 136, Núm. 3
2016
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Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach
ChemPhysChem, pp. 2881-2889
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Erratum to: Toward (car)borane-based molecular magnets (Theor Chem Acc, 134, 9, (2015), 10.1007/s00214-014-1611-5)
Theoretical Chemistry Accounts
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Molecular magnetism in closo -azadodecaborane supericosahedrons
Molecular Physics, Vol. 114, Núm. 3-4, pp. 400-406
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Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
Theoretical Chemistry Accounts, Vol. 135, Núm. 6
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Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment
Journal of Chemical Physics, Vol. 145, Núm. 1
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Toward (car)borane-based molecular magnets
9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)
2015
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A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
Theoretical Chemistry Accounts, Vol. 134, Núm. 7
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Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
Theoretical Chemistry Accounts, Vol. 134, Núm. 3
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Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
Journal of Mathematical Chemistry, Vol. 53, Núm. 1, pp. 236-249
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Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions
Journal of Chemical Physics, Vol. 143, Núm. 10