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Generalized spin σ -SCF method

The Journal of chemical physics, 2023-12, Vol.159 (21)

2023

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

The Journal of chemical physics, 2023-09, Vol.159 (12)

2023

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

International journal of quantum chemistry, 2023-07, Vol.123 (14), p.n/a

2023

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Attaining the maximum Bose–Einstein condensation in a finite-size hard-core boson model

Journal of physics. A, Mathematical and theoretical, 2024-01, Vol.57 (1), p.15301

2024

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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

The Journal of chemical physics, 2022-11, Vol.157 (20), p.204103-204103

2022

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

Inorganic chemistry, 2019-02, Vol.58 (4), p.2550-2557

2019

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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

The Journal of chemical physics, 2022-07, Vol.157 (1), p.014102-014102

2022

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Configuration interaction wave functions: a seniority number approach

The Journal of chemical physics, 2014-06, Vol.140 (23), p.234103-234103

2014

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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

The Journal of chemical physics, 2018-01, Vol.148 (2), p.024105-024105

2018

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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

The Journal of chemical physics, 2019-04, Vol.150 (16), p.164106-164106

2019

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

Inorganic chemistry, 2018-07, Vol.57 (13), p.7763-7769

2018

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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

The Journal of chemical physics, 2020-08, Vol.153 (8), p.084101-084101

2020

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

The Journal of chemical physics, 2018-11, Vol.149 (19), p.194105-194105

2018

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

International journal of quantum chemistry, 2022-03, Vol.122 (6), p.n/a

2022

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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

The Journal of chemical physics, 2021-06, Vol.154 (22), p.224104-224104

2021

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

The Journal of chemical physics, 2014-12, Vol.141 (24), p.244118-244118

2014

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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, 2020-08, Vol.120 (15), p.n/a

2020

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

Physical chemistry chemical physics : PCCP, 2013-06, Vol.15 (24), p.9594-964

2013

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

The Journal of chemical physics, 2016-12, Vol.145 (24), p.244304-244304

2016

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

International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a

2018

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

The Journal of chemical physics, 2016-07, Vol.145 (1), p.014109-014109

2016

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

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.3995-4001

2011

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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, 2021-02, Vol.59 (2), p.488-504

2021

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

Theoretical chemistry accounts, 2017-03, Vol.136 (3), p.1-8, Article 35

2017

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

Journal of molecular modeling, 2017-06, Vol.23 (6), p.185-10, Article 185

2017

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Generalized spin σ -SCF method

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

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

Attaining the maximum Bose–Einstein condensation in a finite-size hard-core boson model

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

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

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

Configuration interaction wave functions: a seniority number approach

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

Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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