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Journal Articles

Atomic momentum distributions in polyatomic molecules in rotational–vibrational eigenstates

Sota Sakaguchi, Yasuhiro Ohshima, Masakazu Yamazaki

J. Chem. Phys. 161, 094105 (2024)

https://doi.org/10.1063/5.0222671

Published: September 2024

View article titled, Atomic momentum distributions in polyatomic molecules in rotational–vibrational eigenstates

Journal Articles

Full quantum calculations of the line shape for H₂O perturbed by Ar at temperatures from 20 to 300 K

Shijie Chai, Yipeng Yu, Dongzheng Yang, Yanzi Zhou, Daiqian Xie

J. Chem. Phys. 161, 044305 (2024)

https://doi.org/10.1063/5.0216305

Published: July 2024

View article titled, Full quantum calculations of the line shape for H2O perturbed by Ar at temperatures from 20 to 300 K

Journal Articles

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Irén Simkó, Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 160, 164304 (2024)

https://doi.org/10.1063/5.0207366

Published: April 2024

View article titled, HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Includes: Supplementary data

Journal Articles

Toward transferable empirical valence bonds: Making classical force fields reactive

Alice E. A. Allen, Gábor Csányi

J. Chem. Phys. 160, 124108 (2024)

https://doi.org/10.1063/5.0196952

Published: March 2024

View article titled, Toward transferable empirical valence bonds: Making classical force fields reactive

Journal Articles

Hydrogen bonding in glassy trehalose–water system: Insights from density functional theory and molecular dynamics simulations

Vitaly Kocherbitov, Denis Music, Valera Veryazov

J. Chem. Phys. 160, 084504 (2024)

https://doi.org/10.1063/5.0194537

Published: February 2024

View article titled, Hydrogen bonding in glassy trehalose–water system: Insights from density functional theory and molecular dynamics simulations

Includes: Supplementary data

Journal Articles

Photoelectron velocity map imaging spectroscopy of group 14 elements and iron tetracarbonyl anionic clusters MFe(CO)₄⁻ (M = Si, Ge, Sn)

Bangmin Ju, Ziheng Zhang, Xiangtao Kong, Jinghan Zou, Gang Li, Hua Xie, Ling Jiang

J. Chem. Phys. 160, 044307 (2024)

https://doi.org/10.1063/5.0187204

Published: January 2024

View article titled, Photoelectron velocity map imaging spectroscopy of group 14 elements and iron tetracarbonyl anionic clusters MFe(CO)4− (M = Si, Ge, Sn)

Includes: Supplementary data

Journal Articles

Comprehensive quantum calculation of the first dielectric virial coefficient of water

Giovanni Garberoglio, Chiara Lissoni, Luca Spagnoli, Allan H. Harvey

J. Chem. Phys. 160, 024309 (2024)

https://doi.org/10.1063/5.0187774

Published: January 2024

View article titled, Comprehensive quantum calculation of the first dielectric virial coefficient of water

Includes: Supplementary data

Journal Articles

A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation

Sergei Manzhos, Manabu Ihara

J. Chem. Phys. 159, 211103 (2023)

https://doi.org/10.1063/5.0182373

Published: December 2023

View article titled, A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation

Includes: Supplementary data

Journal Articles

Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]

Andreas Buchgraitz Jensen, Mads Greisen Højlund, Alberto Zoccante, Niels Kristian Madsen, Ove Christiansen

J. Chem. Phys. 159, 204106 (2023)

https://doi.org/10.1063/5.0175506

Published: November 2023

View article titled, Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]

Includes: Supplementary data

Journal Articles

H₂O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Patricia Vindel-Zandbergen, Dariusz Kȩdziera, Michał Żółtowski, Jacek Kłos, Piotr Żuchowski, Peter M. Felker, François Lique, Zlatko Bačić

J. Chem. Phys. 159, 174302 (2023)

https://doi.org/10.1063/5.0173751

Published: November 2023

View article titled, H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Includes: Supplementary data

Journal Articles

Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X¹Σ⁺)–O₂( X 3 Σ g − ) system: Collision-induced line shape parameters for O₂-perturbed R(0) 0–0 line in H³⁵Cl

Artur Olejnik, Hubert Jóźwiak, Maciej Gancewski, Ernesto Quintas-Sánchez, Richard Dawes, Piotr Wcisło

J. Chem. Phys. 159, 134301 (2023)

https://doi.org/10.1063/5.0169968

Published: October 2023

View article titled, Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X1Σ+)–O2( X 3 Σ g − ) system: Collision-induced line shape parameters for O2-perturbed R(0) 0–0 line in H35Cl

Includes: Supplementary data

Journal Articles

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 158, 234109 (2023)

https://doi.org/10.1063/5.0156976

Published: June 2023

View article titled, HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Includes: Supplementary data

Journal Articles

Ultrafast laser induced charge migration with de- and re-coherences in polyatomic molecules: A general method with application to pyrene

HuiMin Ma, Jörn Manz, HuiHui Wang, YiJing Yan, Yonggang Yang

J. Chem. Phys. 158, 124306 (2023)

https://doi.org/10.1063/5.0141631

Published: March 2023

View article titled, Ultrafast laser induced charge migration with de- and re-coherences in polyatomic molecules: A general method with application to pyrene

Journal Articles

The role of symmetric vibrational modes in the decoherence of correlation-driven charge migration

J. Vester, V. Despré, A. I. Kuleff

J. Chem. Phys. 158, 104305 (2023)

https://doi.org/10.1063/5.0136681

Published: March 2023

View article titled, The role of symmetric vibrational modes in the decoherence of correlation-driven charge migration

Journal Articles

Elastic and glancing-angle rate coefficients for heating of ultracold Li and Rb atoms by collisions with room-temperature noble gases, H₂, and N₂

Jacek Kłos, Eite Tiesinga

J. Chem. Phys. 158, 014308 (2023)

https://doi.org/10.1063/5.0124062

Published: January 2023

View article titled, Elastic and glancing-angle rate coefficients for heating of ultracold Li and Rb atoms by collisions with room-temperature noble gases, H2, and N2

Includes: Supplementary data

Journal Articles

Erratum: “Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions” [J. Chem. Phys. 157, 194103 (2022)]

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 157, 239902 (2022)

https://doi.org/10.1063/5.0137134

Published: December 2022

View article titled, Erratum: “Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions” [J. Chem. Phys. 157, 194103 (2022)]

Journal Articles

Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar

Shijie Chai, Qixin Chen, Dongzheng Yang, Yanzi Zhou, Daiqian Xie

J. Chem. Phys. 157, 224301 (2022)

https://doi.org/10.1063/5.0124989

Published: December 2022

View article titled, Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar

Includes: Supplementary data

Journal Articles

Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 157, 194103 (2022)

https://doi.org/10.1063/5.0128550

Published: November 2022

View article titled, Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions

Includes: Supplementary data

Journal Articles

Quantification of electron correlation for approximate quantum calculations

Shunyue Yuan, Yueqing Chang, Lucas K. Wagner

J. Chem. Phys. 157, 194101 (2022)

https://doi.org/10.1063/5.0119260

Published: November 2022

View article titled, Quantification of electron correlation for approximate quantum calculations

Includes: Supplementary data

Journal Articles

Relative energies without electronic perturbations via alchemical integral transform

Simon León Krug, Guido Falk von Rudorff, O. Anatole von Lilienfeld

J. Chem. Phys. 157, 164109 (2022)

https://doi.org/10.1063/5.0111511

Published: October 2022

View article titled, Relative energies without electronic perturbations via alchemical integral transform

Includes: Supplementary data

NARROW

Topics

Atomic momentum distributions in polyatomic molecules in rotational–vibrational eigenstates

Full quantum calculations of the line shape for H₂O perturbed by Ar at temperatures from 20 to 300 K

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Toward transferable empirical valence bonds: Making classical force fields reactive

Hydrogen bonding in glassy trehalose–water system: Insights from density functional theory and molecular dynamics simulations

Photoelectron velocity map imaging spectroscopy of group 14 elements and iron tetracarbonyl anionic clusters MFe(CO)₄⁻ (M = Si, Ge, Sn)

Comprehensive quantum calculation of the first dielectric virial coefficient of water

A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation

Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]

H₂O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X¹Σ⁺)–O₂( X 3 Σ g − ) system: Collision-induced line shape parameters for O₂-perturbed R(0) 0–0 line in H³⁵Cl

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Ultrafast laser induced charge migration with de- and re-coherences in polyatomic molecules: A general method with application to pyrene

The role of symmetric vibrational modes in the decoherence of correlation-driven charge migration

Elastic and glancing-angle rate coefficients for heating of ultracold Li and Rb atoms by collisions with room-temperature noble gases, H₂, and N₂

Erratum: “Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions” [J. Chem. Phys. 157, 194103 (2022)]

Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar

Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions

Quantification of electron correlation for approximate quantum calculations

Relative energies without electronic perturbations via alchemical integral transform

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