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Journal Articles

An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions

Yuriy Yu. Rusakov, Irina L. Rusakova

J. Chem. Phys. 162, 164111 (2025)

https://doi.org/10.1063/5.0265111

Published: April 2025

View articletitled, An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions

Journal Articles

Photoelectron–remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events

Adam M. Kinyua, Hrant P. Hratchian, Caroline C. Jarrold, Lee M. Thompson

J. Chem. Phys. 162, 064304 (2025)

https://doi.org/10.1063/5.0245067

Published: February 2025

View articletitled, Photoelectron–remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events

Journal Articles

Charge-symmetric and -asymmetric fragmentation dynamics of argon dimers in slow Ar⁸⁺–Ar₂ collisions

Md Abul Kalam Azad Siddiki, Kamal Kumar, Harpreet Singh, Jibak Mukherjee, Lokesh C. Tribedi, Deepankar Misra

J. Chem. Phys. 160, 224304 (2024)

https://doi.org/10.1063/5.0209104

Published: June 2024

View articletitled, Charge-symmetric and -asymmetric fragmentation dynamics of argon dimers in slow Ar8+–Ar2 collisions

Journal Articles

On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of ³¹P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure

Yu. Yu. Rusakov, Yu. A. Nikurashina, I. L. Rusakova

J. Chem. Phys. 160, 084109 (2024)

https://doi.org/10.1063/5.0193227

Published: February 2024

View articletitled, On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure

Includes: Supplementary data

Journal Articles

High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction

Xin Xu, Shu Liu, Jun Chen, Dong H. Zhang

J. Chem. Phys. 160, 041101 (2024)

https://doi.org/10.1063/5.0187094

Published: January 2024

View articletitled, High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction

Includes: Supplementary data

Journal Articles

Light antiproton one-electron quasi-molecular ions within the relativistic A-DKB method

A. Anikin, A. Danilov, D. Glazov, A. Kotov, D. Solovyev

J. Chem. Phys. 159, 214304 (2023)

https://doi.org/10.1063/5.0181614

Published: December 2023

View articletitled, Light antiproton one-electron quasi-molecular ions within the relativistic A-DKB method

Journal Articles

Microsolvation of electrons by a handful of ammonia molecules

Norberto Moreno, Cacier Z. Hadad, Albeiro Restrepo

J. Chem. Phys. 157, 134301 (2022)

https://doi.org/10.1063/5.0107245

Published: October 2022

View articletitled, Microsolvation of electrons by a handful of ammonia molecules

Includes: Supplementary data

Journal Articles

Electron attachment to fluorodeoxyglucose: Dissociation dynamics in a molecule of near-zero electron affinity

Eugene Arthur-Baidoo, Milan Ončák, Stephan Denifl

J. Chem. Phys. 157, 074301 (2022)

https://doi.org/10.1063/5.0101726

Published: August 2022

View articletitled, Electron attachment to fluorodeoxyglucose: Dissociation dynamics in a molecule of near-zero electron affinity

Includes: Supplementary data

Journal Articles

Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation

A. P. Oliveira, Ginette Jalbert, A. B. Rocha

J. Chem. Phys. 156, 244116 (2022)

https://doi.org/10.1063/5.0094855

Published: June 2022

View articletitled, Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation

Journal Articles

Optical signatures of the coupling between excitons and charge transfer states in linear molecular aggregates

M. Manrho, T. L. C. Jansen, J. Knoester

J. Chem. Phys. 156, 224112 (2022)

https://doi.org/10.1063/5.0095470

Published: June 2022

View articletitled, Optical signatures of the coupling between excitons and charge transfer states in linear molecular aggregates

Journal Articles

Erratum: “Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility” [J. Chem. Phys. 149, 034701 (2018)]

B. Busson, L. Dalstein

J. Chem. Phys. 156, 109901 (2022)

https://doi.org/10.1063/5.0087866

Published: March 2022

View articletitled, Erratum: “Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility” [J. Chem. Phys. 149, 034701 (2018)]

Journal Articles

An improved study of HCO⁺ and He system: Interaction potential, collisional relaxation, and pressure broadening

F. Tonolo, L. Bizzocchi, M. Melosso, F. Lique, L. Dore, V. Barone, C. Puzzarini

J. Chem. Phys. 155, 234306 (2021)

https://doi.org/10.1063/5.0075929

Published: December 2021

View articletitled, An improved study of HCO + and He system: Interaction potential, collisional relaxation, and pressure broadening

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

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

Journal Articles

Binding of noble gas atoms by superhalogens

Hong Fang, Deepika Deepika, Puru Jena

J. Chem. Phys. 155, 014304 (2021)

https://doi.org/10.1063/5.0054621

Published: July 2021

View articletitled, Binding of noble gas atoms by superhalogens

Includes: Supplementary data

Journal Articles

Hartree–Fock critical nuclear charge in two-electron atoms

Hugh G. A. Burton

J. Chem. Phys. 154, 111103 (2021)

https://doi.org/10.1063/5.0043105

Published: March 2021

View articletitled, Hartree–Fock critical nuclear charge in two-electron atoms

Includes: Supplementary data

Journal Articles

Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

Chen-Hui Qian, Yue-Rou Zhang, Dao-Fu Yuan, Lai-Sheng Wang

J. Chem. Phys. 154, 094308 (2021)

https://doi.org/10.1063/5.0043932

Published: March 2021

View articletitled, Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

Includes: Supplementary data

Journal Articles

An accurate 5D potential energy surface for H₃O⁺–H₂ interaction

S. Demes, F. Lique, A. Faure, C. Rist

J. Chem. Phys. 153, 094301 (2020)

https://doi.org/10.1063/5.0015813

Published: September 2020

View articletitled, An accurate 5D potential energy surface for H3O+–H2 interaction

Includes: Supplementary data

Journal Articles

Photoelectron spectroscopic study of dipole-bound and valence-bound nitromethane anions formed by Rydberg electron transfer

Gaoxiang Liu, Sandra M. Ciborowski, Jacob D. Graham, Allyson M. Buytendyk, Kit H. Bowen

J. Chem. Phys. 153, 044307 (2020)

https://doi.org/10.1063/5.0018346

Published: July 2020

View articletitled, Photoelectron spectroscopic study of dipole-bound and valence-bound nitromethane anions formed by Rydberg electron transfer

Journal Articles

Ab initio potential energy surface and microwave spectrum of the NH₃–N₂ van der Waals complex

Leonid A. Surin, Ivan V. Tarabukin, Marius Hermanns, Bettina Heyne, Stephan Schlemmer, Yulia N. Kalugina, Ad van der Avoird

J. Chem. Phys. 152, 234304 (2020)

https://doi.org/10.1063/5.0011557

Published: June 2020

View articletitled, Ab initio potential energy surface and microwave spectrum of the NH3–N2 van der Waals complex

Includes: Supplementary data

Journal Articles

Three-dimensional potential energy surfaces of ArNO ( X ̃ 2 Π )

Alexander Teplukhin, Brian K. Kendrick

J. Chem. Phys. 152, 114302 (2020)

https://doi.org/10.1063/1.5145011

Published: March 2020

View articletitled, Three-dimensional potential energy surfaces of ArNO ( X ̃ 2 Π )

Includes: Supplementary data

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An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions

Photoelectron–remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events

Charge-symmetric and -asymmetric fragmentation dynamics of argon dimers in slow Ar⁸⁺–Ar₂ collisions

On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of ³¹P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure

High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction

Light antiproton one-electron quasi-molecular ions within the relativistic A-DKB method

Microsolvation of electrons by a handful of ammonia molecules

Electron attachment to fluorodeoxyglucose: Dissociation dynamics in a molecule of near-zero electron affinity

Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation

Optical signatures of the coupling between excitons and charge transfer states in linear molecular aggregates

Erratum: “Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility” [J. Chem. Phys. 149, 034701 (2018)]

An improved study of HCO⁺ and He system: Interaction potential, collisional relaxation, and pressure broadening

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

Binding of noble gas atoms by superhalogens

Hartree–Fock critical nuclear charge in two-electron atoms

Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

An accurate 5D potential energy surface for H₃O⁺–H₂ interaction

Photoelectron spectroscopic study of dipole-bound and valence-bound nitromethane anions formed by Rydberg electron transfer

Ab initio potential energy surface and microwave spectrum of the NH₃–N₂ van der Waals complex

Three-dimensional potential energy surfaces of ArNO ( X ̃ 2 Π )

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