J. GARCIA; O.B. OÑA; A. TORRE; L. LAIN; D.R. ALCOBA; G.E. MASSACCESI

Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly-occupied configuration interaction framework

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2023

O.B. OÑA; M. FERRER; D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACCESI; D.J. KLEIN; I. ALKORTA; J. ELGUERO; J.M. OLIVA

A quantum-chemical study of boro-fullerenes B60H60, B60F30H30, and B60F60

Computational and Theoretical Chemistry; Año: 2023 vol. 1220

J.F. MARCO ; J.Z. DAVALOS-PRADO; D. HNYK; HOLUB, JOSEF; O.B. OÑA; D.R. ALCOBA; M. FERRER; J. ELGUERO; L. LAIN; A. TORRE; J.M. OLIVA

Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C2B9H11)2]Cs

ACS Omega; Año: 2023 vol. 8 p. 13993 - 14004

A. GARROS; D. ALCOBA; P. CAPUZZI; L. LAIN; A. TORRE; O.B. OÑA; J. DUKELSKI

Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method

Journal of Chemical Physics; Año: 2023 vol. 159

O.B. OÑA; G.E. MASSACCESI; J. MELO; A. TORRE; L. LAIN; D.R. ALCOBA; J.E. PERALTA

Generalized spin Sigma-SCF method

Journal of Chemical Physics; Año: 2023 vol. 159

D.A. CORVALAN; O.B. OÑA; D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACCESI

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2022 vol. 157

E. RIOS; D.R. ALCOBA; L. LAIN; A. TORRE; O.B. OÑA; G.E. MASSACCESI

Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N -electron systems

JOURNAL OF CHEMICAL PHYSICS; Año: 2022 vol. 157

E.M. HONORE; E. RIOS; D.R. ALCOBA; G.E. MASSACCESI; A. TORRE; L. LAIN; O.B. OÑA

Exploiting the nearsightedness principle within the framework of the anti-Hermitian contracted Schrödinger equation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2022 vol. 122

J.J. TORRES-VEGA; D.R. ALCOBA; O.B. OÑA; A. VASQUEZ-ESPINAL; R. BAEZ-GREZ; L. LAIN; A. TORRE; V. GARCIA; W. TIZNADO

Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon

Chemistry; Año: 2021 vol. 3 p. 1101 - 1112

G.E. MASSACCESI; A. RUBIO-GARCIA; P. CAPUZZI; E. RIOS; O.B. OÑA; J. DUKELSKI; L. LAIN; A. TORRE; D.R. ALCOBA

Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance

JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT; Lugar: Londres; Año: 2021

D.R. ALCOBA; O.B. OÑA; L. LAIN; A. TORRE; P. CAPUZZI; G.E. MASSACCESI; E. RIOS; A. RUBIO-GARCIA; J. DUKELSKI

Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2021 vol. 154

J.J. TORRES-VEGA; G.E. MASSACCESI; E. RIOS; A. CAMJAYI; A. TORRE; L. LAIN; O.B. OÑA; W. TIZNADO; D.R. ALCOBA

Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids

JOURNAL OF MATHEMATICAL CHEMISTRY; Año: 2021

D.R. ALCOBA; A. TORRE; L. LAIN; O.B. OÑA; E. RIOS; G.E. MASSACCESI

Incorporating dynamic correlation into the variational determination method of the second-order reduced density matrix in the doubly occupied configuration interaction space

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2020 vol. 120 p. 1 - 10

F.M. FERNANDEZ; D.R. ALCOBA; A. TORRE; L. LAIN; O.B. OÑA; E. RIOS

Comment on "study of counterintuitive transport properties in the Aubry-Andre-Harper model via entanglement entropy and persistent current"

Physical Review B; Año: 2020 vol. 101 p. 197101 - 197105

O.B. OÑA; D.R. ALCOBA; G.E. MASSACCESI; A. TORRE; L. LAIN; J.I. MELO; J.M. OLIVA; J.E. PERALTA

Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms

POLYHEDRON; Año: 2020 vol. 176 p. 114257 - 114270

J.M. OLIVA; D.R. ALCOBA; O.B. OÑA; L. LAIN; A. TORRE; Y. JIAO; B. MA; Z. CHEN; W. WUG

Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study

SOLID STATE SCIENCES; Lugar: Amsterdam; Año: 2020 vol. 102 p. 106169 - 106176

O.B. OÑA; A. TORRE; L. LAIN; D.R. ALCOBA; E. RIOS; G.E. MASSACCESI

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2020 vol. 153 p. 84101 - 84112

OFELIA B. OÑA; DIEGO R. ALCOBA; GUSTAVO E. MASSACCESI; ALICIA TORRE; LUIS LAIN; JUAN I. MELO; JOSEP M. OLIVA-ENRICH; JUAN E. PERALTA

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2019 vol. 58 p. 2550 - 2557

D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACCESI; O.B. OÑA; E. RIOS

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; Año: 2019 vol. 150 p. 164106 - 164116

A. RUBIO-GARCIA; J. DUKELSKI; D.R. ALCOBA; P. CAPUZZI; O.B. OÑA; E. RIOS; A. TORRE; L. LAIN

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; Año: 2019 vol. 151

DIEGO R. ALCOBA; OFELIA B. OÑA; ALICIA TORRE; LUIS LAIN; WILLIAM TIZNADO

An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2018 vol. 118

D.R. ALCOBA; P. CAPUZZI; A. RUBIO-GARCÍA; J. DUKELSKY; G.E. MASSACCESI; O.B. OÑA; A. TORRE; L. LAIN

Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2018 vol. 149 p. 194105 - 194116

D.R. ALCOBA; O.B. OÑA; G.E. MASSACCESI; A. TORRE; L. LAIN; J.I. MELO; J.E. PERALTA; J.M. OLIVA-ENRICH

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands

INORGANIC CHEMISTRY; Año: 2018 vol. 57 p. 7763 - 7769

D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACCESI; O.B. OÑA; E.M. HONORE; W. POELMANS; D. VAN NECK; P. BULTINCK; S. DE BAERDDEMACKER

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; Año: 2018 vol. 148 p. 25105 - 25114

O.B. OÑA; D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACCESI; J.M. OLIVA-ENRICH

Determination of exchange coupling constants in linear polyradicals by means of local spins

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2017 vol. 136 p. 35 - 43

D.R. ALCOBA; O.B. OÑA; A. TORRE; L. LAIN; P. BULTINCK

Analysis of molecular and (di)atomic dual-descriptor functions and matrices

JOURNAL OF MOLECULAR MODELING - (Print); Año: 2017 vol. 23

SITKIEWICZ, SEBASTIAN P.; OLIVA, JOSEP M.; DÁVALOS, JUAN Z.; NOTARIO, RAFAEL; SAIZ-LOPEZ, ALFONSO; ALCOBA, DIEGO R.; OÑA, OFELIA B.; ROCA-SANJUÁN, DANIEL

Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2016 vol. 145

ALCOBA, DIEGO R.; OÑA, OFELIA B.; MASSACCESI, GUSTAVO E.; TORRE, ALICIA; LAIN, LUIS; NOTARIO, RAFAEL; OLIVA, JOSEP M.

Molecular magnetism in closo -azadodecaborane supericosahedrons

MOLECULAR PHYSICS; Año: 2016 vol. 114 p. 400 - 406

ALCOBA, DIEGO R.; TORRE, ALICIA; LAIN, LUIS; MASSACCESI, GUSTAVO E.; OÑA, OFELIA B.; AYERS, PAUL W.; VAN RAEMDONCK, MARIO; BULTINCK, PATRICK; VAN NECK, DIMITRI

Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2016 vol. 135

ALCOBA, DIEGO R.; TORRE, ALICIA; LAIN, LUIS; MASSACCESI, GUSTAVO E.; OÑA, OFELIA B.; CAPUZZI, PABLO

Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment

JOURNAL OF CHEMICAL PHYSICS; Año: 2016 vol. 145

OÑA, OFELIA B.; DE CLERCQ, OLIVIER; ALCOBA, DIEGO R.; TORRE, ALICIA; LAIN, LUIS; VAN NECK, DIMITRI; BULTINCK, PATRICK

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach

Chemphyschem; Año: 2016 p. 2881 - 2889

OLIVA, JOSEP M.; ALCOBA, DIEGO R.; OÑA, OFELIA B.; TORRE, ALICIA; LAIN, LUIS; MICHL, JOSEF

Toward (car)borane-based molecular magnets

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2015 vol. 134

FRANCISCO M. FERNÁNDEZ; DIEGO R. ALCOBA; OFELIA B. OÑA; ALICIA TORRE; LUIS LAIN

Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2015 vol. 53

LAIN, LUIS; TORRE, ALICIA; ALCOBA, DIEGO R.; OÑA, OFELIA B.; MASSACCESI, GUSTAVO E.

A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2015 vol. 134

OÑA, OFELIA B.; TORRES-VEGA, JUAN J.; TORRE, ALICIA; LAIN, LUIS; ALCOBA, DIEGO R.; VÁSQUEZ-ESPINAL, ALEJANDRO; TIZNADO, WILLIAM

Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2015 vol. 134

JOSEP M. OLIVA; DIEGO R. ALCOBA; OFELIA B. OÑA; ALICIA TORRE; LUIS LAIN; JOSEF MICHL

Toward (car)borane-based molecular magnets

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2015 vol. 134

DIEGO R. ALCOBA; ALICIA TORRE; LUIS LAIN; OFELIA B. OÑA; JOSEP M. OLIVA

Determination of Heisenberg Exchange Coupling Constants in Clusters with Magnetic Sites: A Local Spin Approach

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2014 vol. 114 p. 952 - 958

DIEGO R. ALCOBA; ALICIA TORRE; LUIS LAIN; OFELIA B. OÑA; PABLO CAPUZZI; MARIO VAN RAEMDONCK; PATRICK BULTINCK; DIMITRI VAN NECK

A hybrid configuration interaction treatment based on seniority number and excitation schemes

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 141 p. 244118 - 244124

DIEGO R. ALCOBA; GUSTAVO E. MASSACCESI; OFELIA B. OÑA; JUAN J. TORRES; LUIS LAIN; ALICIA TORRE

Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2014 vol. 52 p. 1794 - 1806

DIEGO R. ALCOBA; ALICIA TORRE; LUIS LAIN; GUSTAVO E. MASSACCESI; OFELIA B. OÑA

Configuration interaction wave functions: A seniority number approach

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 140 p. 234103 - 234109

DIEGO R. ALCOBA; ALICIA TORRE; LUIS LAIN; GUSTAVO E. MASSACCESI; OFELIA B. OÑA

Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 139 p. 84103 - 85109

DIEGO R. ALCOBA; LUIS LAIN; ALICIA TORRE; OFELIA B. OÑA; EDUARDO CHAMORRO

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2013 vol. 15 p. 9594 - 9604

OFELIA B. OÑA; DIEGO R. ALCOBA; WILLIAM TIZNADO; ALICIA TORRE; LUIS LAIN

An orbital localization criterion based on the topological analysis of the electron localization function

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2013 vol. 113 p. 1401 - 1408

OFELIA B. OÑA; DIEGO R. ALCOBA; ALICIA TORRE; LUIS LAIN; JUAN J. TORRES; WILLIAM TIZNADO

Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2013 vol. 117 p. 12953 - 12958

SEBASTIAN I. GONZALES; OFELIA B. OÑA; MARTA B. FERRARO; JULIO C. FACELLI

Structure and Electronic Properties of Lithium-Silicon Clusters

Computational and Theoretical Chemistry; Año: 2013 vol. 1024 p. 61 - 68

CARMELA VALDEMORO; DIEGO R. ALCOBA; OFELIA B. OÑA; LUIS M. TEL; ENCARNACIÓN PÉREZ-ROMERO

Combining the G-particle-hole hypervirial equation and the hermitian Operator method to study electronic excitations and de-excitations

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: New York; Año: 2012 vol. 50 p. 492 - 509

DIEGO R. ALCOBA; LUIS LAIN; ALICIA TORRE; OFELIA B. OÑA; WILLIAM TIZNADO

Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2012 vol. 549 p. 103 - 107

GUSTAVO E. MASSACCESI; DIEGO R. ALCOBA; OFELIA B. OÑA

Symmetry-adapted formulation of the G-particle-hole hypervirial equation method

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2012 vol. 50 p. 2155 - 2167

DIEGO R. ALCOBA; OFELIA B. OÑA; CARMELA VALDEMORO; L. M. TEL; GUSTAVO E. MASSACCESI

Drawing information from the ground state G-particle-hole matrix to study electronic excited states

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2012 vol. 50 p. 2478 - 2491

CARMELA VALDEMORO; DIEGO R. ALCOBA; OFELIA B. OÑA; LUIS M. TEL; ENCARNACIÓN PÉREZ-ROMERO; JOSEP M. OLIVA

The H4 model revisited within the framework of the G-particle-hole Hypervirial equation

CHEMICAL PHYSICS; Lugar: New York; Año: 2012 vol. 399 p. 59 - 64

DIEGO R. ALCOBA; WILLIAM TIZNADO ; OFELIA B. OÑA; ALICIA TORRE ; LUIS LAIN

Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2012 vol. 533 p. 114 - 117

EDISON OSORIO; MARTA B. FERRARO; OFELIA B. OÑA; CARLOS CARDENAS; PATRICIO FUENTEALBA; WILLIAM TIZNADO

Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2011 vol. 7 p. 3995 - 4001

OFELIA B. OÑA, MARTA B. FERRARO AND JULIO C. FACELLI

Transition from exo to endo Cu absorption in CuSin clusters: a Genetic Algorithms Density Functional Theory study

MOLECULAR SIMULATION; Lugar: Londres; Año: 2011 p. 1 - 11

DIEGO R. ALCOBA, CARMELA VALDEMORO, LUIS M. TEL, ENCARNACIÓN PÉREZ-ROMERO, AND OFELIA OÑA

An Optimized Solution Procedure of the G-Particle-Hole Hypervirial Equation for Multiplets: Application to Doublet and Triplet States

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2011 vol. 115 p. 2599 - 2606

DAMIÁN E. BIKIELA, JOSÉ M. RAMALLO-LÓPEZ , FELIX G. REQUEJO, OFELIA B. OÑA , MARTA B. FERRARO ,JULIO C. FACELLI, FABIO DOCTOROVICH

Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)

POLYHEDRON; Año: 2010 vol. 30 p. 221 - 227

M. C. CAPUTO, O OÑA, M. FERRARO

THEORETICAL PREDICTION OF ATOMIC AND ELECTRONIC STRUCTURE OF NEUTRAL SI6OM (M=1-11) CLUSTERS

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2009 vol. 130 p. 134115 - 134127

TIZNADO W., OÑA O., CAPUTO M., FERRARO M., FUENTEALBA P.

Theoretical Study of the structure and electronic properties of Si3On- and Si6On- (n=1-6) Clusters. Fragmentation and formation patterns

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2009 vol. 5 p. 2265 - 2273

DIEGO R. ALCOBA, OFELIA OÑA, ALICIA TORRE, LUIS LAIN, AND ROBERTO BOCHICCHIO

Determination of Energies and Electronic Densities of Functional Groups According to Partitionings in the Physical Space

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2008 vol. 112 p. 10023 - 10028

OFELIA OÑA, VICTOR E. BAZTERRA, MARÍA C. CAPUTO, MARTA B. FERRARO, PATRICIO FUENTEALBA, JULIO C. FACELLI

Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18-Si60

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2006 vol. 73 p. 53203 - 53214

OFELIA OÑA, VICTOR E. BAZTERRA, MARÍA C. CAPUTO, MARTA B. FERRARO AND JULIO C. FACELLI

Global Optimization of Atomic Cluster Structures Using Parallel Genetic Algorithms

MATERIALS RESEARCH SOCIETY SYMPOSIA PROCEEDINGS; Lugar: Warrendale; Año: 2006 vol. 0894 p. 277 - 281

WILLIAM TIZNADO, OFELIA B. OÑA, VICTOR E. BAZTERRA, MARÍA C. CAPUTO, JULIO C. FACELLI, MARTA B. FERRARO, PATRICIO FUENTEALBA

Theoretical study of the adsorption of H on Sin clusters (n=3–10)

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2005 vol. 123 p. 214302 - 214310

OFELIA OÑA, VICTOR E. BAZTERRA, MARÍA C. CAPUTO, MARTA B. FERRARO, PATRICIO FUENTEALBA, JULIO C. FACELLI

Ab initio global optimization of the structures of SinH (n=4–10), using parallel genetic algorithms

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2005 vol. 72 p. 53205 - 53213

OFELIA OÑA, VICTOR E. BAZTERRA, MARÍA C. CAPUTO, MARTA B. FERRARO, PATRICIO FUENTEALBA, JULIO C. FACELLI

Modified genetic algorithms to model atomic cluster structures: CuSi clusters

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Lugar: Amsterdam; Año: 2004 vol. 681 p. 149 - 155

VICTOR E. BAZTERRA, OFELIA OÑA, MARÍA C. CAPUTO, MARTA B. FERRARO, PATRICIO FUENTEALBA, JULIO C. FACELLI

Modified genetic algorithms to model cluster structures in medium-size silicon clusters

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2004 vol. 69 p. 53202 - 53209