Lista de obras -

A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane

scientific article published on 05 October 2015

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions

artículo científico publicado en 2015

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea

scientific article published on 02 October 2015

A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations

scientific article published on 01 July 2003

A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions

artículo científico publicado en 2013

Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces

artículo científico publicado en 2009

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method

scientific article published on 01 October 2007

Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions

scientific article published on 01 November 2007

Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum

artículo científico publicado en 2007

Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method

scientific article published on 01 February 2010

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

artículo científico publicado en 2010

Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum

artículo científico publicado en 2012

An intersection seam between the ground state of ozone and an excited state of like symmetrya)

Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals

artículo científico publicado en 2010

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

artículo científico publicado en 1982

Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations

artículo científico publicado en 1982

Correlation Energy Extrapolation by Many-Body Expansion

artículo científico publicado en 2017

Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer

artículo científico publicado en 2008

Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom

artículo científico publicado en 2004

Correlation energy extrapolation by intrinsic scaling. II. The water and the nitrogen molecule

artículo científico publicado en 2004

Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions

artículo científico publicado en 2004

Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine

scientific article published on 01 April 2005

Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water

artículo científico publicado en 2006

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion

artículo científico publicado en 2014

Dispersion Interactions in QM/EFP.

artículo científico publicado en 2017

Electronic structure analysis of the ground-state potential energy curve of Be(2).

artículo científico publicado en 2010

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

artículo científico publicado en 2017

In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions.

artículo científico publicado en 2017

Localized Atomic and Molecular Orbitals

MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem

artículo científico publicado en 1979

Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals

artículo científico publicado en 2004

Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10

artículo científico publicado en 2004

Physical understanding through variational reasoning: electron sharing and covalent bonding

artículo científico publicado en 2009

Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

scientific article published on 14 June 2019

Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides

artículo científico publicado en 2019

Quasi-Atomic Bonding Analysis of Xe-Containing Compounds

artículo científico publicado en 2018

Recent developments in the general atomic and molecular electronic structure system

scientific article published on 01 April 2020

Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe.

artículo científico publicado en 2017

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2

artículo científico publicado en 2015

Six questions on topology in theoretical chemistry

article published in 2015

The Virial Theorem and Covalent Bonding

scientific article published on 23 September 2018

The dispersion interaction between quantum mechanics and effective fragment potential molecules

artículo científico publicado en 2012

The range of electron correlation between localized molecular orbitals. A full configuration interaction analysis for the NCCN molecule

artículo científico publicado en 2010

The ring opening of cyclopropylidene to allene: global features of the reaction surface

artículo científico publicado en 1991

The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface

artículo científico publicado en 1991

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

artículo científico publicado en 2016

Toward a physical understanding of electron-sharing two-center bonds. I. General aspects.

artículo científico publicado en 2007

Unusual inorganic biradicals: a theoretical analysis

artículo científico publicado en 2013

Why does electron sharing lead to covalent bonding? A variational analysis

artículo científico publicado en 2007

Why is Si2H2 not linear? An intrinsic quasi-atomic bonding analysis

artículo científico publicado en 2020

Lista de obras de

A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea

A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations

A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions

Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method

Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions

Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum

Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum

An intersection seam between the ground state of ozone and an excited state of like symmetrya)

Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations

Correlation Energy Extrapolation by Many-Body Expansion

Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer

Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom

Correlation energy extrapolation by intrinsic scaling. II. The water and the nitrogen molecule

Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions

Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine

Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion

Dispersion Interactions in QM/EFP.

Electronic structure analysis of the ground-state potential energy curve of Be(2).

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions.

Localized Atomic and Molecular Orbitals

MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem

Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals

Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10

Physical understanding through variational reasoning: electron sharing and covalent bonding

Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides

Quasi-Atomic Bonding Analysis of Xe-Containing Compounds

Recent developments in the general atomic and molecular electronic structure system

Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe.

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2

Six questions on topology in theoretical chemistry

The Virial Theorem and Covalent Bonding

The dispersion interaction between quantum mechanics and effective fragment potential molecules

The range of electron correlation between localized molecular orbitals. A full configuration interaction analysis for the NCCN molecule

The ring opening of cyclopropylidene to allene: global features of the reaction surface

The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

Toward a physical understanding of electron-sharing two-center bonds. I. General aspects.

Unusual inorganic biradicals: a theoretical analysis

Why does electron sharing lead to covalent bonding? A variational analysis

Why is Si2H2 not linear? An intrinsic quasi-atomic bonding analysis