UB Paderborn / Katalog / Suche / in CDI

Atoms and interatomic bonding synergism inherent in molecular electronic wave functions

The Journal of chemical physics, 2022-07, Vol.157 (2), p.024111-024111

Ruedenberg, Klaus

2022

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Atoms and bonds in molecules as synergisms of interactions between electrons and nuclei

The Journal of chemical physics, 2022-12, Vol.157 (21), p.210901-210901

Ruedenberg, Klaus

2022

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

The Journal of chemical physics, 2014-05, Vol.140 (20), p.204104

2014

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

The Journal of chemical physics, 2015-09, Vol.143 (9), p.094105-094105

2015

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

The Journal of chemical physics, 2013-12, Vol.139 (23), p.234107-234107

2013

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Atoms and bonds in molecules as synergisms of interactions between electrons and nuclei

The Journal of chemical physics, 2022-12, Vol.157 (21)

Ruedenberg, Klaus

2022

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Atoms and interatomic bonding synergism inherent in molecular electronic wave functions

The Journal of chemical physics, 2022-07, Vol.157 (2)

Ruedenberg, Klaus

2022

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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7031-7055

2023

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

The Journal of chemical physics, 2009-05, Vol.130 (20), p.204101-204101

2009

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Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

Theoretical chemistry accounts, 2014-02, Vol.133 (2), Article 1425

2014

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

The Journal of chemical physics, 2005-04, Vol.122 (15), p.154110-154110

2005

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Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8687-8696

2010

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

Journal of computational chemistry, 2007-01, Vol.28 (1), p.391-410

2007

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Six questions on topology in theoretical chemistry

Computational and theoretical chemistry, 2015-02, Vol.1053, p.2-16

2015

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Identification of deadwood in configuration spaces through general direct configuration interaction

Theoretical chemistry accounts, 2001-10, Vol.106 (5), p.339-351

2001

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The dispersion interaction between quantum mechanics and effective fragment potential molecules

The Journal of chemical physics, 2012-06, Vol.136 (24), p.244107-244107

2012

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

The Journal of chemical physics, 2008-06, Vol.128 (21), p.214308-214308-12

2008

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Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals

The Journal of chemical physics, 2003-10, Vol.119 (16), p.8217-8224

2003

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

The Journal of chemical physics, 2004-12, Vol.121 (22), p.10919-10934

2004

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

The Journal of chemical physics, 2006-05, Vol.124 (17), p.174304-174304-13

2006

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A priori identification of configurational deadwood

Chemical physics, 2009-02, Vol.356 (1-3), p.64-75

2009

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Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion

The Journal of chemical physics, 1999-11, Vol.111 (19), p.8825-8831

1999

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The Virial Theorem and Covalent Bonding

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-10, Vol.122 (39), p.7880-7893

2018

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Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (22), p.4836-4846

2021

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

The Journal of chemical physics, 2010-02, Vol.132 (7), p.074307-074307

2010

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Atoms and interatomic bonding synergism inherent in molecular electronic wave functions

Atoms and bonds in molecules as synergisms of interactions between electrons and nuclei

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

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

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

Atoms and bonds in molecules as synergisms of interactions between electrons and nuclei

Atoms and interatomic bonding synergism inherent in molecular electronic wave functions

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

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 curves and spectroscopic properties of the four lowest singlet states of C2

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

Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be2

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

Six questions on topology in theoretical chemistry

Identification of deadwood in configuration spaces through general direct configuration interaction

The dispersion interaction between quantum mechanics and effective fragment potential molecules

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

Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals

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

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

A priori identification of configurational deadwood

Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion

The Virial Theorem and Covalent Bonding

Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States

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

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