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Determining the <i>N</i>-Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling.
Massaccesi GE, Oña OB, Capuzzi P, Melo JI, Lain L, Torre A, Peralta JE, Alcoba DR, Scuseria GE
J Chem Theory Comput, 14 Nov 2024
Cited by: 0 articles | PMID: 39540920
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Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework.
Alcoba DR, Lain L, Torre A, Ayala TR, Oña OB, Massaccesi GE, Peralta JE, Melo JI
J Phys Chem A, 128(34):7277-7283, 14 Aug 2024
Cited by: 0 articles | PMID: 39140833
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DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction.
Peralta JE, Barone V, Melo JI, Alcoba DR, Massaccesi GE, Lain L, Torre A, Oña OB
J Phys Chem A, 128(29):6026-6032, 10 Jul 2024
Cited by: 1 article | PMID: 38985992 | PMCID: PMC11284782
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A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme.
Alcoba DR, Oña OB, Torre A, Lain L, Sierra G, Massaccesi GE
J Chem Phys, 160(16):164107, 01 Apr 2024
Cited by: 0 articles | PMID: 38656446
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Generalized spin σ-SCF method.
Oña OB, Massaccesi GE, Melo JI, Torre A, Lain L, Alcoba DR, Peralta JE
J Chem Phys, 159(21):214104, 01 Dec 2023
Cited by: 0 articles | PMID: 38047509
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Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method.
Garros A, Alcoba DR, Capuzzi P, Lain L, Torre A, Oña OB, Dukelsky J
J Chem Phys, 159(12):124107, 01 Sep 2023
Cited by: 0 articles | PMID: 38127377
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Simulated Inherent Optical Properties of Aquatic Particles using The Equivalent Algal Populations (EAP) model.
Lain LR, Kravitz J, Matthews M, Bernard S
Sci Data, 10(1):412, 24 Jun 2023
Cited by: 1 article | PMID: 37355642 | PMCID: PMC10290707
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Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C₂B₉H₁₁)₂]Cs.
Marco JF, Dávalos-Prado JZ, Hnyk D, Holub J, Oña OB, Alcoba DR, Ferrer M, Elguero J, Lain L, Torre A, Oliva-Enrich JM
ACS Omega, 8(15):13993-14004, 07 Apr 2023
Cited by: 0 articles | PMID: 37091389 | PMCID: PMC10116535
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Causes and length of stay of readmission among individuals with traumatic spinal cord injury: a prospective observational cohort study.
Franceschini M, Cecconi L, Bonavita J, Pournajaf S, Ferro S, Pagliacci MC, Italian SCI Study Group
Spinal Cord, 61(7):383-390, 25 Feb 2023
Cited by: 4 articles | PMID: 36841915 | PMCID: PMC10348909
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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.
Corvalan DA, Oña OB, Alcoba DR, Torre A, Lain L, Massaccesi GE
J Chem Phys, 157(20):204103, 01 Nov 2022
Cited by: 0 articles | PMID: 36456222
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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.
Ríos E, Alcoba DR, Lain L, Torre A, Oña OB, Massaccesi GE
J Chem Phys, 157(1):014102, 01 Jul 2022
Cited by: 0 articles | PMID: 35803816
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A Quantum-Chemical Study of Boro-Fullerenes B₆₀H₆₀, B₆₀F₃₀H₃₀ , and B₆₀F₆₀
Oña OB, Ferrer M, Alcoba DR, Torre A, Lain L, Massaccesi G, Klein DJ, Alkorta I, Elguero J, Oliva-Enrich JM
Preprints.org, 13 Apr 2022
Cited by: 0 articles | PPR: PPR481698
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Analysis of Local and Global Aromaticity in Si₃C₅ and Si₄C₈ Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon
Torres-Vega J, Alcoba DR, Oña OB, Vasquez-Espinal A, Báez-Grez R, Lain L, Torre A, García V, Tiznado W
Preprints.org, 25 Aug 2021
Cited by: 0 articles | PPR: PPR387672
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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.
Alcoba DR, Oña OB, Lain L, Torre A, Capuzzi P, Massaccesi GE, Ríos E, Rubio-García A, Dukelsky J
J Chem Phys, 154(22):224104, 01 Jun 2021
Cited by: 0 articles | PMID: 34241224
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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.
Oña OB, Torre A, Lain L, Alcoba DR, Ríos E, Massaccesi GE
J Chem Phys, 153(8):084101, 01 Aug 2020
Cited by: 0 articles | PMID: 32872851
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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.
Rubio-García A, Dukelsky J, Alcoba DR, Capuzzi P, Oña OB, Ríos E, Torre A, Lain L
J Chem Phys, 151(15):154104, 01 Oct 2019
Cited by: 0 articles | PMID: 31640387
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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.
Alcoba DR, Torre A, Lain L, Massaccesi GE, Oña OB, Ríos E
J Chem Phys, 150(16):164106, 01 Apr 2019
Cited by: 0 articles | PMID: 31042927
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Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.
Oña OB, Alcoba DR, Massaccesi GE, Torre A, Lain L, Melo JI, Oliva-Enrich JM, Peralta JE
Inorg Chem, 58(4):2550-2557, 29 Jan 2019
Cited by: 3 articles | PMID: 30694654
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Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions.
Alcoba DR, Capuzzi P, Rubio-García A, Dukelsky J, Massaccesi GE, Oña OB, Torre A, Lain L
J Chem Phys, 149(19):194105, 01 Nov 2018
Cited by: 1 article | PMID: 30466273
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Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.
Alcoba DR, Oña OB, Massaccesi GE, Torre A, Lain L, Melo JI, Peralta JE, Oliva-Enrich JM
Inorg Chem, 57(13):7763-7769, 12 Jun 2018
Cited by: 2 articles | PMID: 29894170
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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.
Alcoba DR, Torre A, Lain L, Massaccesi GE, Oña OB, Honoré EM, Poelmans W, Van Neck D, Bultinck P, De Baerdemacker S
J Chem Phys, 148(2):024105, 01 Jan 2018
Cited by: 2 articles | PMID: 29331147
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Understanding the contribution of phytoplankton phase functions to uncertainties in the water colour signal.
Lain LR, Bernard S, Matthews MW
Opt Express, 25(4):A151-A165, 01 Feb 2017
Cited by: 1 article | PMID: 28241532
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Analysis of molecular and (di)atomic dual-descriptor functions and matrices.
Alcoba DR, Oña OB, Torre A, Lain L, Bultinck P
J Mol Model, 23(6):185, 10 May 2017
Cited by: 0 articles | PMID: 28493204
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Biophysical modelling of phytoplankton communities from first principles using two-layered spheres: Equivalent Algal Populations (EAP) model: erratum.
Lain LR, Bernard S, Matthews MW
Opt Express, 24(24):27423-27424, 01 Nov 2016
Cited by: 0 articles | PMID: 27906314
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Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment.
Alcoba DR, Torre A, Lain L, Massaccesi GE, Oña OB, Capuzzi P
J Chem Phys, 145(1):014109, 01 Jul 2016
Cited by: 1 article | PMID: 27394101
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