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

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3560-3566

2011

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Structure of Fukui matrices

International journal of quantum chemistry, 2017-11, Vol.117 (22), p.n/a

Bochicchio, Roberto C.

2017

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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, 2022-05, Vol.112, p.108121-108121, Article 108121

2022

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Note: Energy convexity and density matrices in molecular systems

The Journal of chemical physics, 2012-12, Vol.137 (22), p.226101-226101

2012

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

Journal of molecular graphics & modelling, 2020-11, Vol.100, p.107696-107696, Article 107696

2020

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07

2015

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (27), p.7000-7012

2015

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Energy decompositions according to physical space partitioning schemes

The Journal of chemical physics, 2005-02, Vol.122 (7), p.074102-074102

2005

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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, 2019-05, Vol.119 (9), p.n/a

2019

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Communication: reduced density matrices in molecular systems: grand-canonical electron states

The Journal of chemical physics, 2013-11, Vol.139 (19), p.191101-191101

2013

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

The Journal of chemical physics, 2014-05, Vol.140 (17), p.174302-174302

2014

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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, 2016-12, Vol.116 (24), p.1851-1861

2016

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-02, Vol.114 (6), p.2344-2349

2010

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Local spin: A treatment beyond single determinant wave functions

Chemical physics letters, 2009-02, Vol.470 (1), p.136-139

2009

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Electronic Structure and Effectively Unpaired Electron Density Topology in closo-Boranes: Nonclassical Three-Center Two-Electron Bonding

Journal of chemical theory and computation, 2011-04, Vol.7 (4), p.979-987

2011

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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, 2009-08, Vol.5 (8), p.2030-2043

2009

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

The Journal of chemical physics, 2007-09, Vol.127 (10), p.104110-104110-6

2007

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-04, Vol.111 (16), p.3166-3172

2007

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

Theoretical chemistry accounts, 2015-11, Vol.134 (11), Article 138

Bochicchio, Roberto C.

2015

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Topology of the Electron Density in Open-Shell Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-01, Vol.114 (2), p.1200-1206

2010

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Electron-density topology in molecular systems: paired and unpaired densities

The Journal of chemical physics, 2005-10, Vol.123 (14), p.144116-144116

2005

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Covalent bond orders revisited : the open-shell case

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (33), p.5144-5146

2008

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

The Journal of chemical physics, 2005-10, Vol.123 (14), p.144113-144113-7

2005

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An orbital localization criterion based on the theory of "fuzzy" atoms

Journal of computational chemistry, 2006-04, Vol.27 (5), p.596-608

2006

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

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

Structure of Fukui matrices

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

Note: Energy convexity and density matrices in molecular systems

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

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

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

Energy decompositions according to physical space partitioning schemes

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

Communication: reduced density matrices in molecular systems: grand-canonical electron states

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

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

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

Local spin: A treatment beyond single determinant wave functions

Electronic Structure and Effectively Unpaired Electron Density Topology in closo-Boranes: Nonclassical Three-Center Two-Electron Bonding

Topology of the Effectively Paired and Unpaired Electron Densities for Complex Bonding Patterns: The Three-Center Two-Electron Bonding Case

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

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

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

Topology of the Electron Density in Open-Shell Systems

Electron-density topology in molecular systems: paired and unpaired densities

Covalent bond orders revisited : the open-shell case

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

An orbital localization criterion based on the theory of "fuzzy" atoms

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