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Journal Articles

Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model

Luke O. Hemmingsen, Oliver A. J. Hervir, Stephen G. Dale

J. Chem. Phys. 156, 014106 (2022)

https://doi.org/10.1063/5.0067685

Published: January 2022

View articletitled, Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model

Journal Articles

Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods

Prakash Mishra, Yoh Yamamoto, J. Karl Johnson, Koblar A. Jackson, Rajendra R. Zope, Tunna Baruah

J. Chem. Phys. 156, 014306 (2022)

https://doi.org/10.1063/5.0070893

Published: January 2022

View articletitled, Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods

Journal Articles

Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current

Gilles A. de Wijs, Georg Kresse, Remco W. A. Havenith, Martijn Marsman

J. Chem. Phys. 155, 234101 (2021)

https://doi.org/10.1063/5.0069637

Published: December 2021

View articletitled, Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current

Includes: Supplementary data

Journal Articles

Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections

Yuan Yao, Emmanuel Giner, Tyler A. Anderson, Julien Toulouse, C. J. Umrigar

J. Chem. Phys. 155, 204104 (2021)

https://doi.org/10.1063/5.0072296

Published: November 2021

View articletitled, Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections

Includes: Supplementary data

Journal Articles

Identification and correction of miscalibration artifacts based on force noise for optical tweezers experiments

Marvin Freitag, Dieter Kamp, Marie Synakewicz, Johannes Stigler

J. Chem. Phys. 155, 175101 (2021)

https://doi.org/10.1063/5.0063690

Published: November 2021

View articletitled, Identification and correction of miscalibration artifacts based on force noise for optical tweezers experiments

Includes: Supplementary data

Journal Articles

Analysis of atomic Pauli potentials and their large-Z limit

Jeremy J. Redd, Antonio C. Cancio

J. Chem. Phys. 155, 134112 (2021)

https://doi.org/10.1063/5.0059283

Published: October 2021

View articletitled, Analysis of atomic Pauli potentials and their large-Z limit

Includes: Supplementary data

Journal Articles

Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb₂⁺

Jan Schnabel, Lan Cheng, Andreas Köhn

J. Chem. Phys. 155, 124101 (2021)

https://doi.org/10.1063/5.0062098

Published: September 2021

View articletitled, Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2+

Includes: Supplementary data

Journal Articles

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

Chenyang Li, Francesco A. Evangelista

J. Chem. Phys. 155, 114111 (2021)

https://doi.org/10.1063/5.0059362

Published: September 2021

View articletitled, Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

Includes: Supplementary data

Journal Articles

Publisher’s Note: “Branching and phase corrected surface hopping: A benchmark of nonadiabatic dynamics in multilevel systems” [J. Chem. Phys. 154, 234109 (2021)]

Cancan Shao, Jiabo Xu, Linjun Wang

J. Chem. Phys. 155, 109901 (2021)

https://doi.org/10.1063/5.0068266

Published: September 2021

View articletitled, Publisher’s Note: “Branching and phase corrected surface hopping: A benchmark of nonadiabatic dynamics in multilevel systems” [J. Chem. Phys. 154, 234109 (2021)]

Journal Articles

The history of the birth of the Asakura–Oosawa theory

Fumio Oosawa

J. Chem. Phys. 155, 084104 (2021)

https://doi.org/10.1063/5.0049350

Published: August 2021

View articletitled, The history of the birth of the Asakura–Oosawa theory

Journal Articles

Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

Emmanuel Giner, Diata Traore, Barthélemy Pradines, Julien Toulouse

J. Chem. Phys. 155, 044109 (2021)

https://doi.org/10.1063/5.0057957

Published: July 2021

View articletitled, Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

Journal Articles

The structure of CO₂ and CH₄ at the interface of a poly(urethane urea) oligomer model from the microscopic point of view

Flavia Cristina Assis Silva, Tuanan da Costa Lourenço, David van der Spoel, Santiago Aparicio, Rodrigo Azevedo dos Reis, Luciano T. Costa

J. Chem. Phys. 155, 044704 (2021)

https://doi.org/10.1063/5.0049007

Published: July 2021

View articletitled, The structure of CO2 and CH4 at the interface of a poly(urethane urea) oligomer model from the microscopic point of view

Includes: Supplementary data

Journal Articles

Size-consistent explicitly correlated triple excitation correction

Mihály Kállay, Réka A. Horváth, László Gyevi-Nagy, Péter R. Nagy

J. Chem. Phys. 155, 034107 (2021)

https://doi.org/10.1063/5.0057426

Published: July 2021

View articletitled, Size-consistent explicitly correlated triple excitation correction

Includes: Supplementary data

Journal Articles

Accurate density functional made more versatile

Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal

J. Chem. Phys. 155, 024103 (2021)

https://doi.org/10.1063/5.0051331

Published: July 2021

View articletitled, Accurate density functional made more versatile

Includes: Supplementary data

Journal Articles

Chemical physics software

C. David Sherrill, David E. Manolopoulos, Todd J. Martínez, Michele Ceriotti, Angelos Michaelides

J. Chem. Phys. 155, 010401 (2021)

https://doi.org/10.1063/5.0059886

Published: July 2021

View articletitled, Chemical physics software

Journal Articles

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

Justin Provazza, Roel Tempelaar, David F. Coker

J. Chem. Phys. 155, 014108 (2021)

https://doi.org/10.1063/5.0053735

Published: July 2021

View articletitled, Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

Includes: Supplementary data

Journal Articles

Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction

Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson, Kyungwha Park

J. Chem. Phys. 155, 014106 (2021)

https://doi.org/10.1063/5.0054439

Published: July 2021

View articletitled, Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction

Journal Articles

Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state

Johannes Eller, Tanja Matzerath, Thijs van Westen, Joachim Gross

J. Chem. Phys. 154, 244106 (2021)

https://doi.org/10.1063/5.0051201

Published: June 2021

View articletitled, Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state

Includes: Supplementary data

Journal Articles

Classical nucleation theory of ice nucleation: Second-order corrections to thermodynamic parameters

Chaohong Wang, Jianyang Wu, Hao Wang, Zhisen Zhang

J. Chem. Phys. 154, 234503 (2021)

https://doi.org/10.1063/5.0049570

Published: June 2021

View articletitled, Classical nucleation theory of ice nucleation: Second-order corrections to thermodynamic parameters

Journal Articles

Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors

Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Helen Hopmann

J. Chem. Phys. 154, 214302 (2021)

https://doi.org/10.1063/5.0046023

Published: June 2021

View articletitled, Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors

Includes: Supplementary data

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Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model

Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods

Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current

Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections

Identification and correction of miscalibration artifacts based on force noise for optical tweezers experiments

Analysis of atomic Pauli potentials and their large-Z limit

Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb₂⁺

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

Publisher’s Note: “Branching and phase corrected surface hopping: A benchmark of nonadiabatic dynamics in multilevel systems” [J. Chem. Phys. 154, 234109 (2021)]

The history of the birth of the Asakura–Oosawa theory

Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

The structure of CO₂ and CH₄ at the interface of a poly(urethane urea) oligomer model from the microscopic point of view

Size-consistent explicitly correlated triple excitation correction

Accurate density functional made more versatile

Chemical physics software

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction

Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state

Classical nucleation theory of ice nucleation: Second-order corrections to thermodynamic parameters

Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors

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