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Nature of ground and electronic excited states of higher acenes

Proceedings of the National Academy of Sciences - PNAS, 2016-08, Vol.113 (35), p.E5098-E5107

2016

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Large Ground-State Entropy Changes for Hydrogen Atom Transfer Reactions of Iron Complexes

Journal of the American Chemical Society, 2007-04, Vol.129 (16), p.5153-5166

2007

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Optimized effective potentials yielding Hartree-Fock energies and densities

The Journal of chemical physics, 2006-04, Vol.124 (14), p.141103-141103-4

2006

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The Right Answer for the Right Reason: My Personal Goal for Quantum Chemistry

Annual review of physical chemistry, 2019-06, Vol.70 (1), p.1-20

Davidson, Ernest R.

2019

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Koopmans’ Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12386-12395

2009

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Effective local potentials for orbital-dependent density functionals

The Journal of chemical physics, 2006-08, Vol.125 (8), p.081104-081104-4

2006

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Rational approximations to pie: transcendental π and Euler’s Constant e

Journal of mathematical chemistry, 2023-08, Vol.61 (7), p.1471-1476

2023

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Complete-active-space extended Koopmans theorem method

The Journal of chemical physics, 2021-08, Vol.155 (5), p.051102-051102

2021

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Atomic isotropic hyperfine properties for second row elements (Al–Cl)

The Journal of chemical physics, 2022-09, Vol.157 (12), p.126101-126101

2022

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Atomic isotropic hyperfine properties for first row elements (B–F) revisited

The Journal of chemical physics, 2022-01, Vol.156 (3), p.034304-034304

2022

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Analysis of wave functions for open-shell molecules

Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (16), p.1881-1894

2007

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A theoretical study of the adiabatic and vertical ionization potentials of water

The Journal of chemical physics, 2018-06, Vol.148 (23), p.234308-234308

2018

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A viewpoint on population analyses

International journal of quantum chemistry, 2022-04, Vol.122 (8), p.n/a

2022

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Publisher’s Note: “Complete-active-space extended Koopmans theorem method” [J. Chem. Phys. 155, 051102 (2021)]

The Journal of chemical physics, 2021-08, Vol.155 (8), p.089901-089901

2021

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Single-Molecule Magnets: Two-Electron Reduced Version of a Mn12 Complex and Environmental Influences on the Magnetization Relaxation of (PPh4)2[Mn12O12(O2CCHCl2)16(H2O)4]

Journal of the American Chemical Society, 2003-03, Vol.125 (12), p.3576-3588

2003

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A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104302-104302

2014

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Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (20), p.4923-4932

2015

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Diradical Character of the Cope Rearrangement Transition State

Journal of the American Chemical Society, 2000-01, Vol.122 (1), p.186-187

2000

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Ab Initio Diradical/Zwitterionic Polarizabilities and Hyperpolarizabilities in Twisted Double Bonds

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-06, Vol.110 (22), p.7189-7196

2006

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The Importance of Including Dynamic Electron Correlation in ab Initio Calculations

Accounts of chemical research, 1996-02, Vol.29 (2), p.67-75

1996

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Exactness of the general two-body cluster expansion in many-body quantum theory

Physical review letters, 2003-09, Vol.91 (12), p.123001-123001, Article 123001

Davidson, Ernest R

2003

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The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques

The Journal of chemical physics, 2007-02, Vol.126 (8), p.084107-084107-9

2007

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Canonical form of the Hartree-Fock orbitals in open-shell systems

The Journal of chemical physics, 2014-01, Vol.140 (1), p.014102-014102

2014

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Self-consistent effective local potentials

The Journal of chemical physics, 2007-08, Vol.127 (8), p.084113-084113-6

2007

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Approximate singly excited states from a two-component Hartree-Fock reference

The Journal of chemical physics, 2015-10, Vol.143 (14), p.144106-144106

2015

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Nature of ground and electronic excited states of higher acenes

Large Ground-State Entropy Changes for Hydrogen Atom Transfer Reactions of Iron Complexes

Optimized effective potentials yielding Hartree-Fock energies and densities

The Right Answer for the Right Reason: My Personal Goal for Quantum Chemistry

Koopmans’ Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach

Effective local potentials for orbital-dependent density functionals

Rational approximations to pie: transcendental π and Euler’s Constant e

Complete-active-space extended Koopmans theorem method

Atomic isotropic hyperfine properties for second row elements (Al–Cl)

Atomic isotropic hyperfine properties for first row elements (B–F) revisited

Analysis of wave functions for open-shell molecules

A theoretical study of the adiabatic and vertical ionization potentials of water

A viewpoint on population analyses

Publisher’s Note: “Complete-active-space extended Koopmans theorem method” [J. Chem. Phys. 155, 051102 (2021)]

Single-Molecule Magnets: Two-Electron Reduced Version of a Mn12 Complex and Environmental Influences on the Magnetization Relaxation of (PPh4)2[Mn12O12(O2CCHCl2)16(H2O)4]

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation

Diradical Character of the Cope Rearrangement Transition State

Ab Initio Diradical/Zwitterionic Polarizabilities and Hyperpolarizabilities in Twisted Double Bonds

The Importance of Including Dynamic Electron Correlation in ab Initio Calculations

Exactness of the general two-body cluster expansion in many-body quantum theory

The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques

Canonical form of the Hartree-Fock orbitals in open-shell systems

Self-consistent effective local potentials

Approximate singly excited states from a two-component Hartree-Fock reference

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