ROBERTO C. BOCHICCHIO; BORIS MAULEN

Quantum states of physical domains in molecular systems: A three-state model approach

Journal of Chemical Physics; Lugar: Chicago; Año: 2023 vol. 159 p. 41111 - 2341117

ROSANA M. LOBAYAN; ROBERTO C. BOCHICCHIO; ALEJANDRO D. MARTURET

Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.; Lugar: Amsterdam; Año: 2022 vol. 112 p. 108121 - 108131

LOBAYAN, ROSANA M.; BOCHICCHIO, ROBERTO C.; PÉREZ DEL VALLE, CARLOS

Topological population analysis and pairing/unpairing electron distribution evolution: Atomic B3+ cluster bending mode, a case study

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.; Año: 2020 vol. 100 p. 107696 - 1077055

BOCHICCHIO, ROBERTO C.; LOBAYAN, ROSANA M.; DEL VALLE, CARLOS PÉREZ

Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO)6]q complexes. A case study at correlated level from the topological density point of view

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2018

BOCHICCHIO, ROBERTO C.

Structure of Fukui matrices

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2017

LOBAYAN, ROSANA M.; BOCHICCHIO, ROBERTO C.; PÉREZ DEL VALLE, CARLOS

Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2016 vol. 116 p. 1851 - 1861

ROSANA M. LOBAYAN; ROBERTO C. BOCHICCHIO

Do Organo-Metallic CH4-Me+p Adducts and X4H+ (X=P, As) Clusters Undergo Two-Electron Three-Center Interactions? Some Aspects of Discussion

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2015 vol. 119 p. 7000 - 7012

ROBERTO C. BOCHICCHIO

On the non‑integer number of particles in molecular system domains: treatment and description

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

ROSANA M. LOBAYAN; ROBERTO C. BOCHICCHIO

Pairing and unpairing electron densities in organic systems: two-electron three center through space and through bonds interactions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 140 p. 1743021 - 17430212

RAMÓN A. MIRANDA-QUINTANA; BOCHICCHIO, ROBERTO C.

Energy dependence with the number of particles: Density and reduced density matrices functionals

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2014 vol. 593 p. 35 - 39

RAMÓN A. MIRANDA-QUINTANA, ROBERTO C. BOCHICCHIO

Energy dependence with the number of particles: Density and reduced density matrices functionals

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2013

BOCHICCHIO, ROBERTO; MIRANDA-QUINTANA, RAMÓN A.; RIAL, DIEGO

Reduced density matrices in molecular systems: Grand-canonical electron states

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 139 p. 1911011 - 1911014

LOBAYAN, ROSANA M.; BOCHICCHIO, ROBERTO C.

Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2013 vol. 557 p. 154 - 158

ROBERTO C. BOCHICCHIO; DIEGO RIAL

Energy convexity and density matrices in molecular systems

JOURNAL OF CHEMICAL PHYSICS; Lugar: Chicago; Año: 2012 vol. 137 p. 226101 - 226102

LUIS LAIN, ALICIA TORRE, DIEGO R. ALCOBA, ROBERTO C. BOCHICCHIO

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

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

DIEGO R. ALCOBA, ALICIA TORRE, LUIS LAIN, ROBERTO C. BOCHICCHIO

Determination of Local Spins by Means of a Spin-Free Treatment

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

ROBERTO C. BOCHICCHIO, ROSANA M. LOBAYAN, ALICIA TORRE, LUIS LAIN

Detecting two-electron three-center bonds from the topology of the effectively paired and unpaired electron densities: closo-borane systems

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2011 vol. 7 p. 979 - 987

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; Año: 2011 vol. 111 p. 256 - 262

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

Topology of the electron densities in open shell systems

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

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; Año: 2010 vol. 114 p. 2344 - 2349

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. 1441041 - 1441047

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; Año: 2009 vol. 476 p. 101 - 103

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

Local spin: a treatment beyond single determinant wave functions

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

R. M. LOBAYAN, R. C. BOCHICCHIO, A. TORRE, L. LAIN

Topology of the effectively paired and unpaired electron densities for complex bonding patterns: the three-center two-electron bonding case

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2009 vol. 5 p. 2030 - 2043

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; Año: 2009

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

Local spins and their relationships with spin-density and cumulant matrices

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2009

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

Topology of the electron densities in open shell systems

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2009

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; 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; Año: 2008 vol. 10 p. 5144 - 5146

R. M. LOBAYAN, R. C. BOCHICCHIO, L. LAIN, A. TORRE

Laplacian Field of the Effectively Unpaired Electron Density: Determination of Many Body Effects on Electron Distributions

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2007 vol. 111 p. 3166 - 3172

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; Año: 2007 vol. 75 p. 12509 - 12513

DIEGO R. ALCOBA, ALICIA TORRE, ROBERTO C. BOCHICCHIO, L. LAIN

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

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

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

Covalent bond orders and ionicities from similarity measures

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

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: Chicago; Año: 2007 vol. 127 p. 10411 - 104116

DIEGO R. ALCOBA, LUIS LAIN, ALICIA TORRE, ROBERTO C. BOCHICCHIO

Treatment of non-nuclear attractors within the theory of Atoms in Molecules II: energy decompositions

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

DIEGO R. ALCOBA, ROBERTO C. BOCHICCHIO, ALICIA TORRE, LUIS LAIN

Decomposition of the first-order reduced density matrix: an isopycnic localization treatment

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

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

Equivalence of the effectively unpaired electron density matrix definitions: a similarity measure approach

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

ROBERTO CARLOS BOCHICCHIO; LAIN , LUIS; TORRE , ALICIA

Determiation of atomic valence indeces from population analysis at correlated level

Journal of Computational Chemistry; Lugar: New York; Año: 2003 vol. 24 p. 1902 - 1909

ROBERTO CARLOS BOCHICCHIO; TORRE , ALICIA; LAIN , LUIS

Comment on 'Characterizing unpaired electrons from one-particle density matrix' [ M. Head-Gordon, Chem. Phys. Lett. 372 (2003)508-511]

Chemical Physics Letters; Año: 2003 vol. 380 p. 486 - 487

ROBERTO CARLOS BOCHICCHIO; LAIN , LUIS; TORRE , ALICIA

Determiation of atomic valence indeces from population analysis at correlated level

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2003 vol. 24 p. 1902 - 1909

ROBERTO CARLOS BOCHICCHIO; TORRE , ALICIA; LAIN , LUIS

Comment on 'Characterizing unpaired electrons from one-particle density matrix' [ M. Head-Gordon, Chem. Phys. Lett. 372 (2003)508-511]

CHEMICAL PHYSICS LETTERS; Año: 2003 vol. 380 p. 486 - 487

ROBERTO CARLOS BOCHICCHIO; GRINBERG, HORACIO

Self-energy operator and self-energy fields in many body systems

International Journal of Quantum Chemistry; Lugar: New York; Año: 2002 vol. 90 p. 148 - 154

ROBERTO CARLOS BOCHICCHIO; GRINBERG, HORACIO

Self-energy operator and self-energy fields in many body systems

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2002 vol. 90 p. 148 - 154