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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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Erratum: “Targeting excited states in all-trans polyenes with electron-pair states” [J. Chem. Phys. 145, 234105 (2016)]

The Journal of chemical physics, 2017-10, Vol.147 (13), p.139901-139901

Boguslawski, Katharina

2017

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Single electron states in polyethylene

The Journal of chemical physics, 2014-04, Vol.140 (15)

2014

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Empty electron states in cobalt-intercalated graphene

The Journal of chemical physics, 2020-12, Vol.153 (21), p.214703-214703

2020

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Introduction of n -electron valence states for multireference perturbation theory

The Journal of chemical physics, 2001-06, Vol.114 (23), p.10252-10264

2001

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Observation of a long-lived triplet excited state and strong electron correlation effects in the copper oxide anion (CuO−) using cryogenic photoelectron imaging

The Journal of chemical physics, 2023-06, Vol.158 (23)

2023

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Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken–Hush and block diagonalization methods

The Journal of chemical physics, 1997-06, Vol.106 (22), p.9213-9226

1997

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Al 4 − cluster anion: Electronic structure, excited states,and electron detachment

The Journal of chemical physics, 2010-03, Vol.132 (12), p.124305-124305-6

Sommerfeld, Thomas

2010

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Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

The Journal of chemical physics, 2023-04, Vol.158 (15)

2023

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Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)

The Journal of chemical physics, 2019-09, Vol.151 (11)

Nishimoto, Yoshio

2019

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SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124120-124120

2023

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Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations

The Journal of chemical physics, 2008-10, Vol.129 (15), p.154113-154113

2008

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Nonequilibrium, steady-state electron transport with N -representable density matrices from the anti-Hermitian contracted Schrödinger equation

The Journal of chemical physics, 2010-03, Vol.132 (10), p.104112-104112-11

2010

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Targeting excited states in all-trans polyenes with electron-pair states

The Journal of chemical physics, 2016-12, Vol.145 (23), p.234105-234105

Boguslawski, Katharina

2016

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Retraction: “Explicitly correlated equation-of-motion coupled-cluster methods for excited and electron-attached states” [J. Chem. Phys. 133, 204103 (2010)]

The Journal of chemical physics, 2011-03, Vol.134 (10), p.109901-109901-1

Cassar, Mark M.

2011

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Third-order multireference perturbation theory: The n -electron valence state perturbation-theory approach

The Journal of chemical physics, 2006-02, Vol.124 (5), p.054108-054108-8

2006

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Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding

The Journal of chemical physics, 2020-05, Vol.152 (17), p.174109-174109

2020

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Electron states in semiconductor quantum dots

The Journal of chemical physics, 2014-11, Vol.141 (20), p.204702-204702

2014

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n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

The Journal of chemical physics, 2002-11, Vol.117 (20), p.9138-9153

2002

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A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons

The Journal of chemical physics, 2024-06, Vol.160 (21)

2024

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Exact solution of three-level model of excited state electron transfer symmetry breaking in quadrupolar molecules

The Journal of chemical physics, 2019-09, Vol.151 (12)

2019

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State-selective dissociative double ionization of CH3I and CH2I2 via I 4d core-hole states studied by multi-electron–ion coincidence spectroscopy

The Journal of chemical physics, 2024-05, Vol.160 (17)

2024

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Fourier-Legendre expansion of the one-electron density matrix of ground-state two-electron atoms

The Journal of chemical physics, 2008-09, Vol.129 (12), p.124117-124117

2008

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Electron-impact electronic-state excitation of para-benzoquinone

The Journal of chemical physics, 2018-03, Vol.148 (12), p.124312-124312

2018

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Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024113-024113

2020

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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

Erratum: “Targeting excited states in all-trans polyenes with electron-pair states” [J. Chem. Phys. 145, 234105 (2016)]

Single electron states in polyethylene

Empty electron states in cobalt-intercalated graphene

Introduction of n -electron valence states for multireference perturbation theory

Observation of a long-lived triplet excited state and strong electron correlation effects in the copper oxide anion (CuO−) using cryogenic photoelectron imaging

Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken–Hush and block diagonalization methods

Al 4 − cluster anion: Electronic structure, excited states,and electron detachment

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations

Nonequilibrium, steady-state electron transport with N -representable density matrices from the anti-Hermitian contracted Schrödinger equation

Targeting excited states in all-trans polyenes with electron-pair states

Retraction: “Explicitly correlated equation-of-motion coupled-cluster methods for excited and electron-attached states” [J. Chem. Phys. 133, 204103 (2010)]

Third-order multireference perturbation theory: The n -electron valence state perturbation-theory approach

Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding

Electron states in semiconductor quantum dots

n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons

Exact solution of three-level model of excited state electron transfer symmetry breaking in quadrupolar molecules

State-selective dissociative double ionization of CH3I and CH2I2 via I 4d core-hole states studied by multi-electron–ion coincidence spectroscopy

Fourier-Legendre expansion of the one-electron density matrix of ground-state two-electron atoms

Electron-impact electronic-state excitation of para-benzoquinone

Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation

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