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Journal Articles

Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

Editor’s Pick
Giovanni Garberoglio, Allan H. Harvey, Jakub Lang, Michał Przybytek, Michał Lesiuk, Bogumił Jeziorski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144111 (2024)
https://doi.org/10.1063/5.0232505
Published: October 2024
View article titled, Path-integral calculation of the third dielectric virial coefficient of helium based on <em>ab initio</em> three-body polarizability and dipole surfaces
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Journal Articles

On the dipole moment distribution of rigid symmetric rotors

Sascha Schäfer, Sven Heiles, Rolf Schäfer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044312 (2024)
https://doi.org/10.1063/5.0217110
Published: July 2024
View article titled, On the dipole moment distribution of rigid symmetric rotors
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Journal Articles

Alignment of ND3 molecules in dc-electric fields

Viet Le Duc, Junwen Zou, Andreas Osterwalder
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204305 (2024)
https://doi.org/10.1063/5.0210431
Published: May 2024
View article titled, Alignment of ND<sub>3</sub> molecules in dc-electric fields
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Journal Articles

Response to “Comment on ‘Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces’” [J. Chem. Phys. 160, 107101 (2024)]

Ren-Hui Zheng, Wen-Mei Wei, Shuo-Cang Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 107102 (2024)
https://doi.org/10.1063/5.0177277
Published: March 2024
View article titled, Response to “Comment on ‘Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces’” [J. Chem. Phys. 160, 107101 (2024)]
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Journal Articles

H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis

Daniel J. Arismendi-Arrieta, Anik Sen, Anders Eriksson, Peter Broqvist, Jolla Kullgren, Kersti Hermansson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194701 (2023)
https://doi.org/10.1063/5.0145203
Published: November 2023
View article titled, H<sub>2</sub>O<sub>2</sub>(s) and H<sub>2</sub>O<sub>2</sub>·2H<sub>2</sub>O(s) crystals compared with ices: DFT functional assessment and D3 analysis
Open the PDF for H<sub>2</sub>O<sub>2</sub>(s) and H<sub>2</sub>O<sub>2</sub>·2H<sub>2</sub>O(s) crystals compared with ices: DFT functional assessment and D3 analysis in another window
Includes: Supplementary data
Journal Articles

Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents

Cameron J. Shock, Mark J. Stevens, Amalie L. Frischknecht, Issei Nakamura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134507 (2023)
https://doi.org/10.1063/5.0165481
Published: October 2023
View article titled, Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents
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Journal Articles

Investigating the accuracy of density functional methods for molecules in electric fields

Tarek Scheele, Tim Neudecker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124111 (2023)
https://doi.org/10.1063/5.0164372
Published: September 2023
View article titled, Investigating the accuracy of density functional methods for molecules in electric fields
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Includes: Supplementary data
Journal Articles

An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system

Josep Maria Bofill, Marco Severi, Wolfgang Quapp, Jordi Ribas-Ariño, Ibério de P. R. Moreira, Guillermo Albareda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114112 (2023)
https://doi.org/10.1063/5.0167749
Published: September 2023
View article titled, An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system
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Journal Articles

Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption

Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054302 (2023)
https://doi.org/10.1063/5.0161041
Published: August 2023
View article titled, Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption
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Journal Articles

Rotational circular dichroism of diamagnetic and paramagnetic molecules. A computational study

Jiří Zdráhala, Petr Bouř
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024115 (2023)
https://doi.org/10.1063/5.0156273
Published: July 2023
View article titled, Rotational circular dichroism of diamagnetic and paramagnetic molecules. A computational study
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Includes: Supplementary data
Journal Articles

High resolution electronic spectroscopy of uranium mononitride, UN

Anh T. Le, Xi-lin Bai, Michael C. Heaven, Timothy C. Steimle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244301 (2023)
https://doi.org/10.1063/5.0157884
Published: June 2023
View article titled, High resolution electronic spectroscopy of uranium mononitride, UN
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Journal Articles

Shell effects on the dielectric properties of core–shell quantum dots

Yujuan Xie, Yingqi Cui, Li Zhang, Mingli Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124311 (2023)
https://doi.org/10.1063/5.0135931
Published: March 2023
View article titled, Shell effects on the dielectric properties of core–shell quantum dots
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Includes: Supplementary data
Journal Articles

Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms

Leonid Shirkov, Michał Tomza
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094109 (2023)
https://doi.org/10.1063/5.0135929
Published: March 2023
View article titled, Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms
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Includes: Supplementary data
Journal Articles

Photocatalytic activity of MoS2 with water monolayers: Global optimization

Yachao Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184703 (2022)
https://doi.org/10.1063/5.0123684
Published: November 2022
View article titled, Photocatalytic activity of MoS<sub>2</sub> with water monolayers: Global optimization
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Journal Articles

Laser-induced dynamic alignment of the HD molecule without the Born–Oppenheimer approximation

L. Adamowicz, S. Kvaal, C. Lasser, T. B. Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 144302 (2022)
https://doi.org/10.1063/5.0101352
Published: October 2022
View article titled, Laser-induced dynamic alignment of the HD molecule without the Born–Oppenheimer approximation
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Journal Articles

Accurate property prediction by second order perturbation theory: The REMP and OO-REMP hybrids

Stefan Behnle, Robert Richter, Luca Völkl, Paul Idzko, André Förstner, Uğur Bozkaya, Reinhold F. Fink
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104111 (2022)
https://doi.org/10.1063/5.0105628
Published: September 2022
View article titled, Accurate property prediction by second order perturbation theory: The REMP and OO-REMP hybrids
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Includes: Supplementary data
Journal Articles

Fine and hyperfine interactions of PbF studied by laser-induced fluorescence spectroscopy

Chengcheng Zhu, Hailing Wang, Ben Chen, Yini Chen, Tao Yang, Jianping Yin, Jinjun Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084307 (2022)
https://doi.org/10.1063/5.0099716
Published: August 2022
View article titled, Fine and hyperfine interactions of PbF studied by laser-induced fluorescence spectroscopy
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Includes: Supplementary data
Journal Articles

Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs3H(SeO4)2 and Cs3D(SeO4)2

Hiroshi Matsui, Kakeru Fukuda, Saki Takano, Yuka Ikemoto, Takahiko Sasaki, Yasumitsu Matsuo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204504 (2022)
https://doi.org/10.1063/5.0088230
Published: May 2022
View article titled, Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs<sub>3</sub>H(SeO<sub>4</sub>)<sub>2</sub> and Cs<sub>3</sub>D(SeO<sub>4</sub>)<sub>2</sub>
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Journal Articles

Hyperfine-resolved optical spectroscopy of the A2Π ← X2Σ+ transition in MgF

M. Doppelbauer, S. C. Wright, S. Hofsäss, B. G. Sartakov, G. Meijer, S. Truppe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134301 (2022)
https://doi.org/10.1063/5.0081902
Published: April 2022
View article titled, Hyperfine-resolved optical spectroscopy of the A<sup>2</sup>Π ← X<sup>2</sup>Σ<sup>+</sup> transition in MgF
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Journal Articles

Laser control of a dark vibrational state of acetylene in the gas phase—Fourier transform pulse shaping constraints and effects of decoherence

Antoine Aerts, Pascal Kockaert, Simon-Pierre Gorza, Alex Brown, Jean Vander Auwera, Nathalie Vaeck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084302 (2022)
https://doi.org/10.1063/5.0080332
Published: February 2022
View article titled, Laser control of a dark vibrational state of acetylene in the gas phase—Fourier transform pulse shaping constraints and effects of decoherence
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Includes: Supplementary data