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Journal Articles

Ionization-induced proton and energy transfer in liquid water

Ludger Inhester, Arturo Sopena Moros, Sam Macé, Caroline Arnold, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154503 (2025)
https://doi.org/10.1063/5.0258328
Published: April 2025
View articletitled, Ionization-induced proton and energy transfer in liquid water
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Journal Articles

Electron-propagator methods versus experimental ionization energies

Ernest Opoku, Filip Pawłowski, J. V. Ortiz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064102 (2025)
https://doi.org/10.1063/5.0250732
Published: February 2025
View articletitled, Electron-propagator methods versus experimental ionization energies
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Journal Articles

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

Linus Bjarne Dittmer, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054109 (2025)
https://doi.org/10.1063/5.0242211
Published: February 2025
View articletitled, Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models
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Journal Articles

Exploring direct photodetachment and photodissociation–photodetachment dynamics of platinum iodide anions (PtIn−, n = 2–5) using cryogenic photoelectron spectroscopy

Qixu Zhao, Jian Zhang, Xueying Li, Peng Tang, Fan Yang, Junyang Ma, Zhubin Hu, Haitao Sun, Xue-Bin Wang, Zhenrong Sun, Yan Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214305 (2024)
https://doi.org/10.1063/5.0238466
Published: December 2024
View articletitled, Exploring direct photodetachment and photodissociation–photodetachment dynamics of platinum iodide anions (PtIn−, n = 2–5) using cryogenic photoelectron spectroscopy
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Journal Articles

Numerical analysis of the complete active-space extended Koopmans’s theorem

Reza Hemmati, Mohammad Mostafanejad, J. V. Ortiz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094101 (2024)
https://doi.org/10.1063/5.0226057
Published: September 2024
View articletitled, Numerical analysis of the complete active-space extended Koopmans’s theorem
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Journal Articles

Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis

Aaditya Manjanath, Ryoji Sahara, Kaoru Ohno, Yoshiyuki Kawazoe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184102 (2024)
https://doi.org/10.1063/5.0202590
Published: May 2024
View articletitled, Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
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Includes: Supplementary data
Journal Articles

The core ionization energies calculated by delta SCF and Slater’s transition state theory

Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064112 (2023)
https://doi.org/10.1063/5.0140032
Published: February 2023
View articletitled, The core ionization energies calculated by delta SCF and Slater’s transition state theory
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Journal Articles

First-principles redox energy estimates under the condition of satisfying the general form of Koopmans’ theorem: An atomistic study of aqueous iron

Javad Shirani, Sinan Abi Farraj, Shuaishuai Yuan, Kirk H. Bevan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184110 (2022)
https://doi.org/10.1063/5.0098476
Published: November 2022
View articletitled, First-principles redox energy estimates under the condition of satisfying the general form of Koopmans’ theorem: An atomistic study of aqueous iron
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Includes: Supplementary data
Journal Articles

Koopmans’ theorem and selection rules for one-electron ionization processes in orbitally degenerate systems

Boris N. Plakhutin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174103 (2022)
https://doi.org/10.1063/5.0110124
Published: November 2022
View articletitled, Koopmans’ theorem and selection rules for one-electron ionization processes in orbitally degenerate systems
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Journal Articles

Errors in approximate ionization energies due to the one-electron space truncation of the EKT eigenproblem

Jerzy Cioslowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064109 (2022)
https://doi.org/10.1063/5.0096145
Published: August 2022
View articletitled, Errors in approximate ionization energies due to the one-electron space truncation of the EKT eigenproblem
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Journal Articles

On the characteristic features of ionization in QED environments

Rosario R. Riso, Tor S. Haugland, Enrico Ronca, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 234103 (2022)
https://doi.org/10.1063/5.0091119
Published: June 2022
View articletitled, On the characteristic features of ionization in QED environments
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Includes: Supplementary data
Journal Articles

Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum

Thomas C. Pitts, Nektarios N. Lathiotakis, Nikitas Gidopoulos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 224105 (2021)
https://doi.org/10.1063/5.0071205
Published: December 2021
View articletitled, Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum
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Journal Articles

Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems

Vladimir U. Nazarov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194105 (2021)
https://doi.org/10.1063/5.0070429
Published: November 2021
View articletitled, Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems
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Journal Articles

Complete-active-space extended Koopmans theorem method

Ernest R. Davidson, Joseph Vincent Ortiz, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 051102 (2021)
https://doi.org/10.1063/5.0058080
Published: August 2021
View articletitled, Complete-active-space extended Koopmans theorem method
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Journal Articles

An improved Slater’s transition state approximation

Kimihiko Hirao, Takahito Nakajima, Bun Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 034101 (2021)
https://doi.org/10.1063/5.0059934
Published: July 2021
View articletitled, An improved Slater’s transition state approximation
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Journal Articles

Asymptotic behavior of the average local ionization energy in finite basis sets

Amer M. El-Samman, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 134109 (2020)
https://doi.org/10.1063/5.0023459
Published: October 2020
View articletitled, Asymptotic behavior of the average local ionization energy in finite basis sets
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Includes: Supplementary data
Journal Articles

Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals

Yonghao Gu, Xin Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044109 (2020)
https://doi.org/10.1063/5.0010743
Published: July 2020
View articletitled, Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals
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Includes: Supplementary data
Journal Articles

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244124 (2020)
https://doi.org/10.1063/5.0010976
Published: June 2020
View articletitled, Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter
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Includes: Supplementary data
Journal Articles

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

Editor’s Pick
Alberto Fabrizio, Benjamin Meyer, Clemence Corminboeuf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 154103 (2020)
https://doi.org/10.1063/5.0005039
Published: April 2020
View articletitled, Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals
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Includes: Supplementary data
Journal Articles

Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP

Mi Kyung Lee, Wen Li, H. Bernhard Schlegel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 064106 (2020)
https://doi.org/10.1063/1.5133659
Published: February 2020
View articletitled, Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP
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