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

A Variance-Based Optimization For Determining Ground And Excited N-Electron Wave Functions Within The Doubly Occupied Configuration Interaction Scheme

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2024 vol. 160 p. 164107 - 164107

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

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

ACS OMEGA; Lugar: Washington; Año: 2023 vol. 8 p. 13993 - 14004

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-ENRICH

A Quantum-Chemical Study Of Boro-Fullerenes B60H60, B60F30H30, And B60F60

COMPUTATIONAL AND THEORETICAL CHEMISTRY; Lugar: Amsterdam; Año: 2023 vol. 1220 p. 113987 - 113987

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 vol. 123 p. 27119 - 27119

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

Generalized Spin Sigma-SCF Method

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2023 vol. 159 p. 214104 - 214104

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

Determination Of Electronic Excitation Energies Within The Doubly Occupied Configuration Interaction Space By Means Of The Hermitian Operator Method

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2023 vol. 159 p. 124107 - 124107

E. RIOS; D.M. SCHNEIDER; P. CAPUZZI; D.R. ALCOBA; O.B. OÑA; A. TORRE; L. LAIN

Attaining The Maximum Bose-Einstein Condensation In A Finite-Size Hard-Core Boson Model

JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL; Lugar: Londres; Año: 2023

D. 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; Lugar: New York; Año: 2022 vol. 157 p. 204103 - 204103

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

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; Lugar: New York; Año: 2022 vol. 157 p. 14102 - 14102

G.E. MASSACCESI; A. RUBIO-GARCIA; P. CAPUZZI; E. RIOS; O.B. OÑA; J. DUKELSKY; 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 vol. 154 p. 224104 - 224104

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

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 p. 224104 - 224104

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; Lugar: Basel; Año: 2021 vol. 3 p. 1101 - 1112

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; Lugar: Berlin; Año: 2021 vol. 59 p. 488 - 504

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-André-Harper Model via Entanglement Entropy and Persistent Current"

PHYSICAL REVIEW B; Lugar: New York; Año: 2020 vol. 101 p. 197101 - 197101

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; Lugar: New York; Año: 2020 vol. 153 p. 84101 - 84101

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; Lugar: New York; Año: 2020 vol. 120 p. 26256 - 26256

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

Electronic And Structural Relations Between Solid CaB6 And The Molecular Dianion B6H6(2-): A Computational Study

SOLID STATE SCIENCES; Lugar: Amsterdam; Año: 2020 vol. 101 p. 106169 - 106169

A. RUBIO-GARCIA; J. DUKELSKY; 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; Lugar: New York; Año: 2019 vol. 151 p. 154104 - 154104

O.B. OÑA; D.R. ALCOBA; G.E. MASSACCESI; A. TORRE; L. LAIN; J.I. MELO; J.M. OLIVA-ENRICH; J.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.D. 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; Lugar: New York; Año: 2019 vol. 150 p. 164106 - 164106

D.R. ALCOBA; O.B. OÑA; A. TORRE; L. LAIN; W. TIZNADO

An Orbital Localization Criterion Based On The Topological Analysis Of The Electron Localization Function At Correlated Level

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2018 vol. 118 p. 25588 - 25588

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

Magnetic Properties Of Mononuclear Co(II) Complexes With Carborane Ligands

INORGANIC CHEMISTRY; Lugar: Washington; 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 BAERDEMACKER

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; Lugar: New York; Año: 2018 vol. 148 p. 24105 - 24105

D.R. ALCOBA; P. CAPUZZI; A. RUBIO-GARCIA; 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. 19410 - 19410

A. RUBIO-GARCIA; D.R. ALCOBA; P. CAPUZZI; J. DUKELSKY

Benchmarking the variational reduced density matrix theory in the doubly-occupied conguration interaction space with integrable pairing models

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2018 vol. 14 p. 4183 - 4192

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; Lugar: Berlin; Año: 2017 vol. 136 p. 35 - 35

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); Lugar: Berlin; Año: 2017 vol. 23 p. 185 - 185

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

Molecular Magnetism In Closo-Azadodecaborane Supericosahedrons

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

D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACCESI; O.B. OÑA; P.W. AYERS; M. VAN RAEMDONCK; P. BULTINCK; D. VAN NECK

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

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2016 vol. 135 p. 153 - 153

O.B. OÑA; O. DE CLERCQ; D.R. ALCOBA; A. TORRE; L. LAIN; D. VAN NECK; P. BULTINCK

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

Chemphyschem; Año: 2016 vol. 17 p. 2881 - 2889

S.P. SITKIEWICZ; J.M. OLIVA; J.Z. DAVALOS; R. NOTARIO; A. SAIZ-LOPEZ; D.R. ALCOBA; O.B. OÑA; D. ROCA-SANJUAN

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; Año: 2016 vol. 145 p. 244304 - 244304

J.M. OLIVA; D.R. ALCOBA; O.B. OÑA; A. TORRE; L. LAIN; J. MICHL

Erratum to: Toward (car)borane-based molecular magnets (Theor Chem Acc, 134, 9, (2015), 10.1007/s00214-014-1611-5)

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2016 vol. 135 p. 83 - 83

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

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2016 vol. 145 p. 14109 - 14109

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

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

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2015 vol. 53 p. 236 - 249

O.B. OÑA; J.J. TORRES; A. TORRE; L. LAIN; D.R. ALCOBA; A. VASQUEZ-ESPINAL; W. TIZNADO

Chemical bonding analysis in boron clusters by means of localized orbitals according to the Electron Localization Function topology

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2015 vol. 134 p. 28 - 28

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

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

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2015 vol. 134 p. 85 - 85

M. VAN RAEMDONCK; D.R. ALCOBA; W. POELMANS; S. DE BAERDEMACKER; A. TORRE; L. LAIN; G.E. MASSACCESI; D. VAN NECK; P. BULTINCK

Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2015 vol. 143 p. 104106 - 104106

W. POELMANS; M. VAN RAEMDONCK; B. VERSTICHEL; S. DE BAERDEMACKER; A. TORRE; L. LAIN; G.E. MASSACCESI; D.R. ALCOBA; P. BULTINCK; D. VAN NECK

Variational Optimization Of The Second Order Density Matrix Derived From A Seniority-Zero Wave Function

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2015 vol. 11 p. 4064 - 4076

J.M. OLIVA; D.R. ALCOBA; O.B. OÑA; A. TORRE; L. LAIN; J. MICHL

Towards (car)borane-based molecular magnets

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2015 vol. 134 p. 9 - 9

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

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

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

Configuration Interaction wave functions: A seniority number approach

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

D.R. ALCOBA; A. TORRE; L. LAIN; O.B. OÑA; P. CAPUZZI; M. VAN RAEMDONCK; P. BULTINCK; D. 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 - 244118

D. BHATTACHARYA; D.J. KLEIN; J.M. OLIVA; L.L. GRIFFIN; D.R. ALCOBA; G.E. MASSACCESI

Icosahedral symmetry: Super-carborane and beyond

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2014 vol. 616 p. 16 - 19

O.B. OÑA; D.R. ALCOBA; A. TORRE; L. LAIN; J.J. TORRES; W. TIZNADO

Orbital localization criterion as complementary tool in the bonding analysis by means of electron localization function: Study of the Sin(BH)5-n 2- (n=0-5) clusters

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

D.R. ALCOBA; C. VALDEMORO; L.M. TEL

A new approach to construct the three-body correlation matrices for correlated excited states

Computational and Theoretical Chemistry; Lugar: Amsterdam; Año: 2013 vol. 1003 p. 55 - 61

O.B. OÑA; D.R. ALCOBA; W. TIZNADO; A. TORRE; L. 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

D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACESSI; O.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 - 84103

J.M. OLIVA; D.R. ALCOBA; L. LAIN; A. TORRE

Electronic structure studies of diradicals derived from closo-carboranes

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2013 vol. 132 p. 1329 - 1329

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

C. VALDEMORO; D.R. ALCOBA; O.B. OÑA; L.M. TEL; E. PEREZ-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: Dordrecht; Año: 2012 vol. 50 p. 492 - 509

C. VALDEMORO; D.R. ALCOBA; O.B. OÑA; L.M. TEL; E. PEREZ-ROMERO; J.M. OLIVA

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

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

D.R. ALCOBA; W. TIZNADO; O.B. OÑA; A. TORRE; L. 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

C. VALDEMORO; D.R. ALCOBA; L.M. TEL

Ionization and Double-Excitations within the Framework of the G-Particle-Hole Hypervirial Equation Method

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2012 vol. 112 p. 2965 - 2970

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

G.E. MASSACCESI; D.R. ALCOBA; O.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

D.R. ALCOBA; O.B. OÑA; C. VALDEMORO; L.M. TEL; G.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

D.R. ALCOBA; R.C. BOCHICCHIO; L. LAIN; A. TORRE

Domain-Averaged Fermi Hole and Domain-Restricted Reduced Density Matrices: A Critical Comparison

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2011 vol. 111 p. 256 - 262

L. LAIN; A. TORRE; D.R. ALCOBA; R.C. BOCHICCHIO

A study of the relationships between unpaired electron density, spin-density and cumulant matrices

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin Heidelberg; Año: 2011 vol. 128 p. 405 - 410

D.R. ALCOBA; C. VALDEMORO; L.M. TEL; E. PEREZ-ROMERO; O.B. OÑA

Optimized solution procedure of the G-particle-hole Hypervirial equation for multiplets: Application to doublet and triplet states

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

D.R. ALCOBA; A. TORRE; L. LAIN; R.C. BOCHICCHIO

Determination of local spins by means of a spin-free treatment

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: New York; Año: 2011 vol. 7 p. 3560 - 3566

C. VALDEMORO; D.R. ALCOBA; L.M. TEL; E. PEREZ-ROMERO

Some theoretical questions about the G-particle-hole Hypervirial equation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2011 vol. 111 p. 245 - 255

D.R. ALCOBA; A. TORRE; L. LAIN; R.C. BOCHICCHIO

Description of local spins in the three-dimensional physical space

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2011 vol. 504 p. 236 - 240

D.R. ALCOBA; L.M. TEL; E. PEREZ-ROMERO; C. VALDEMORO

Convergence and computational efficiency enhancements in the iterative solution of the G-Particle-hole hypervirial equation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2011 vol. 111 p. 937 - 949

A. TORRE; D.R. ALCOBA; L. LAIN; R.C. BOCHICCHIO

Relationships between Cumulant and Spin-Density Matrices: Application to the Decomposition of Spin

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: New York; Año: 2010 vol. 114 p. 2344 - 2349

R.M. LOBAYAN; D.R. ALCOBA; R.C. BOCHICCHIO; A. TORRE; L. LAIN

Topology of the Electron Density in Open-Shell Systems

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: New York; Año: 2010 vol. 114 p. 1200 - 1206

D.R. ALCOBA; R.C. BOCHICCHIO; L. LAIN; A. TORRE

On the measure of electron correlation and entanglement in Quantum Chemistry based on the cumulant of the second-order reduced density matrix

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2010 vol. 133 p. 144104 - 144104

C. VALDEMORO; D.R. ALCOBA; L.M. TEL; E. PEREZ-ROMERO

Theoretical and Applicative Properties of the Correlation and G-Particle-Hole Matrices

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2009 vol. 109 p. 2622 - 2638

L. LAIN; A. TORRE; D.R. ALCOBA; R.C. BOCHICCHIO

A decomposition of the number of effectively unpaired electrons and its physical meaning

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2009 vol. 476 p. 101 - 103

D.R. ALCOBA; C. VALDEMORO

Reply to Comment on "Family of modified-contracted Schrödinger equations"

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2009 vol. 79 p. 16102 - 16102

D.R. ALCOBA; L. LAIN; A. TORRE; R.C. BOCHICCHIO

Local spin: A treatment beyond single determinant wave functions

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2009 vol. 470 p. 136 - 139

D.R. ALCOBA; C. VALDEMORO; L.M. TEL; E. PEREZ-ROMERO

The Correlation Contracted Schrödinger Equation: An Accurare solution of the G-particle-hole hypervirial

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2009 vol. 109 p. 3178 - 3190

D.R. ALCOBA; O. OÑA; A. TORRE; L. LAIN; R.C. BOCHICCHIO

Determination of energies and electronic densities of functional groups according to partitionings in the physical space

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

D.R. ALCOBA; R.C. BOCHICCHIO; L. LAIN; A. TORRE

Covalent bond orders revisited: the open-shell case

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: Cambridge; Año: 2008 vol. 10 p. 5144 - 5146

D.R. ALCOBA; C. VALDEMORO; L.M. TEL; E. PEREZ-ROMERO

Controlling the N- and S-representability of the second-order reduced density matrix: The doublet-state case

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2008 vol. 77 p. 42508 - 42508

C. VALDEMORO; L.M. TEL; E. PEREZ-ROMERO; D.R. ALCOBA

Four New Forms of the Contracted Schrödinger Equation and Their Connection With the Second-Order Hypervirial Condition

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2008 vol. 108 p. 1090 - 1096

D.R. ALCOBA; A. TORRE; L. LAIN; R.C. BOCHICCHIO

Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2007 vol. 127 p. 104110 - 104110

D.R. ALCOBA; R.C. BOCHICCHIO; L. LAIN; A. TORRE

Covalent bond indices and ionicities from similarity measures

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2007 vol. 442 p. 157 - 163

D.R. ALCOBA; R.C. BOCHICCHIO; G.E. MASSACESSI; L. LAIN; A. TORRE

Grand-canonical-ensemble representability problem for the one-electron reduced density matrix

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2007 vol. 75 p. 12509 - 12509

C. VALDEMORO; L.M. TEL; D.R. ALCOBA; E. PEREZ-ROMERO

The contracted Schrödinger equation methodology: study of the third-order correlation effects

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin Heidelberg; Año: 2007 vol. 118 p. 503 - 509

D.R. ALCOBA; A. TORRE; R.C. BOCHICCHIO; L. LAIN

Description of functional groups by means of domain-restricted reduced density matrices

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin Heidelberg; Año: 2007 vol. 118 p. 827 - 835

D.R. ALCOBA; R.C. BOCHICCHIO; A. TORRE; L. LAIN

Decomposition Of The First-Order Reduced Density Matrix: An Isopycnic Localization Treatment

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: New York; Año: 2006 vol. 110 p. 9254 - 9260

D.R. ALCOBA; L. LAIN; A. TORRE; R.C. BOCHICCHIO

Treatment Of Non-Nuclear Attractors Within The Theory Of Atoms In Molecules II: Energy Decompositions

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2006 vol. 426 p. 426 - 430

D.R. ALCOBA; L. LAIN; A. TORRE; R.C. BOCHICCHIO

An Orbital Localization Criterion Based on the Theory of “Fuzzy” Atoms

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New Jersey; Año: 2006 vol. 27 p. 596 - 608

D.R. ALCOBA; C. VALDEMORO

Erratum: Spin Structure And Properties Of The Correlation Matrices Corresponding To Pure Spin States: Controlling The S-Representability Of These Matrices

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2006 vol. 106 p. 2999 - 2999

D.R. ALCOBA; R.C. BOCHICCHIO; L. LAIN; A. TORRE

On The Definition Of The Effectively Unpaired Electron Density Matrix: A Similarity Measure Approach

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2006 vol. 429 p. 286 - 288

D.R. ALCOBA; F.J. CASQUERO; L.M. TEL; E. PEREZ-ROMERO; C. VALDEMORO

Convergence Enhancement in the Iterative Solution of the Second-Order Contracted Schrödinger Equation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2005 vol. 102 p. 620 - 628

D.R. ALCOBA; C. VALDEMORO

Spin Structure and Properties of the Correlation Matrices Corresponding to Pure Spin States: Controlling the S-representability of These Matrices

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2005 vol. 102 p. 629 - 644

D.R. ALCOBA; L. LAIN; A. TORRE; R.C. BOCHICCHIO

A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2005 vol. 123 p. 144113 - 144113

D.R. ALCOBA; A. TORRE; L. LAIN; R.C. BOCHICCHIO

Energy decompositions according to physical space partitioning schemes

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2005 vol. 122 p. 74102 - 74102

D.R. ALCOBA; L. LAIN; A. TORRE; R.C. BOCHICCHIO

Treatments of non-nuclear attractors within the theory of atoms in molecules

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2005 vol. 407 p. 379 - 383

A. TORRE; D.R. ALCOBA; L. LAIN; R.C. BOCHICCHIO

Determination of Three-Center Bond Indices from Population Analyses: A Fuzzy Atom Treatment

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: New York; Año: 2005 vol. 109 p. 6587 - 6591

D.R. ALCOBA

Unitarily Invariant Decomposition of Arbitrary Hermitian Matrices of Physical Interest

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2004 vol. 97 p. 776 - 783

C. VALDEMORO; D.R. ALCOBA; L.M. TEL

Recent developments in the contracted Schrodinger equation method: Controlling the N-representability of the second-order reduced density matrix

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2003 vol. 93 p. 212 - 222

D.R. ALCOBA

Equivalence theorems between the solutions of the fourth-order modified contracted Schrödinger equation and those of the Schrödinger equation

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2002 vol. 65 p. 32519 - 32519

R.C. BOCHICCHIO; D.R. ALCOBA

Erratum: On EquilibriumIntensive Thermodynamic Properties of Composed p-Particles in Many-Body Systems

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2002 vol. 86 p. 313 - 321

C. VALDEMORO; L.M. TEL; D.R. ALCOBA; E. PEREZ-ROMERO; F.J. CASQUERO

Some basic properties of the correlation matrices

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2002 vol. 90 p. 1555 - 1561

D.R. ALCOBA; C. VALDEMORO

Family of modified-contracted Schrödinger equations

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Lugar: New York; Año: 2001 vol. 64 p. 62105 - 62105

R.C. BOCHICCHIO; D.R. ALCOBA

On EquilibriumIntensive Thermodynamic Properties of Composed p-Particles in Many-Body Systems

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2001 vol. 85 p. 63 - 71

C. VALDEMORO; D.R. ALCOBA; L.M. TEL; E. PEREZ-ROMERO

Imposing Bounds on the High-Order Reduced Density Matrices Elements

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New Jersey; Año: 2001 vol. 85 p. 214 - 224