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Journal Articles

Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings

Joseph E. Lawrence, Jindřich Dušek, Jeremy O. Richardson

J. Chem. Phys. 159, 014111 (2023)

https://doi.org/10.1063/5.0155579

Published: July 2023

View article titled, Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings

Includes: Supplementary data

Journal Articles

Reaction dynamics for the Cl(²P) + XCl → XCl + Cl(²P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface

Qiang Li, Mingjuan Yang, Hongwei Song, Yongle Li

J. Chem. Phys. 158, 234301 (2023)

https://doi.org/10.1063/5.0151401

Published: June 2023

View article titled, Reaction dynamics for the Cl(2P) + XCl → XCl + Cl(2P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface

Includes: Supplementary data

Journal Articles

Inhibition of vibrational energy flow within an aromatic scaffold via heavy atom effect

Majid Hassani, Christopher J. Mallon, Judith N. Monzy, Andrew J. Schmitz, Scott H. Brewer, Edward E. Fenlon, Matthew J. Tucker

J. Chem. Phys. 158, 224201 (2023)

https://doi.org/10.1063/5.0153760

Published: June 2023

View article titled, Inhibition of vibrational energy flow within an aromatic scaffold via heavy atom effect

Includes: Supplementary data

Journal Articles

Effects of the ¹⁰B/¹¹B isotopic substitution on shear relaxation in supercooled B₂O₃ liquid: A validation of the elastic model of viscous flow

Jacob M. Lovi, Sabyasachi Sen

J. Chem. Phys. 158, 141103 (2023)

https://doi.org/10.1063/5.0147333

Published: April 2023

View article titled, Effects of the 10B/11B isotopic substitution on shear relaxation in supercooled B2O3 liquid: A validation of the elastic model of viscous flow

Includes: Supplementary data

Journal Articles

Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations

Patrick K. Schelling

J. Chem. Phys. 158, 044501 (2023)

https://doi.org/10.1063/5.0135244

Published: January 2023

View article titled, Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations

Journal Articles

Laser-based spectroscopy of FeD: Excitations to the g ⁶Φ electronic state

R. A. R. Harvey, D. W. Tokaryk, A. G. Adam

J. Chem. Phys. 158, 024305 (2023)

https://doi.org/10.1063/5.0129919

Published: January 2023

View article titled, Laser-based spectroscopy of FeD: Excitations to the g 6Φ electronic state

Includes: Supplementary data

Journal Articles

Nuclear wave-packet-propagation-based study of the electron-coupled, proton-transfer process in the charge-transfer state of FHCl exhibiting three electronic states in full-dimensional space

Pinit Ariyageadsakul, Kyoung Koo Baeck (백경구)

J. Chem. Phys. 158, 014302 (2023)

https://doi.org/10.1063/5.0131104

Published: January 2023

View article titled, Nuclear wave-packet-propagation-based study of the electron-coupled, proton-transfer process in the charge-transfer state of FHCl exhibiting three electronic states in full-dimensional space

Includes: Supplementary data

Journal Articles

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Włodzimierz Makulski, Juan J. Aucar, Gustavo A. Aucar

J. Chem. Phys. 157, 084306 (2022)

https://doi.org/10.1063/5.0096523

Published: August 2022

View article titled, Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments

Journal Articles

Intramolecular vibrational redistribution in formic acid and its deuterated forms

Antoine Aerts, Alex Brown, Fabien Gatti

J. Chem. Phys. 157, 014306 (2022)

https://doi.org/10.1063/5.0098819

Published: July 2022

View article titled, Intramolecular vibrational redistribution in formic acid and its deuterated forms

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

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 Cs3H(SeO4)2 and Cs3D(SeO4)2

Journal Articles

Barely fluorescent molecules. I. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnCl and DSnCl

Gretchen Rothschopf, Tony C. Smith, Dennis J. Clouthier

J. Chem. Phys. 156, 184307 (2022)

https://doi.org/10.1063/5.0090628

Published: May 2022

View article titled, Barely fluorescent molecules. I. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnCl and DSnCl

Journal Articles

Barely fluorescent molecules. II. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnBr and DSnBr

Gretchen Rothschopf, Joseph M. Cardon, Tony C. Smith, Dennis J. Clouthier

J. Chem. Phys. 156, 184308 (2022)

https://doi.org/10.1063/5.0090629

Published: May 2022

View article titled, Barely fluorescent molecules. II. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnBr and DSnBr

Journal Articles

Raman spectroscopy study of the slow order–order transformation of deuterium atoms: Ice XIX decay and ice XV formation

Alexander V. Thoeny, Iside S. Parrichini, Tobias M. Gasser, Thomas Loerting

J. Chem. Phys. 156, 154507 (2022)

https://doi.org/10.1063/5.0087592

Published: April 2022

View article titled, Raman spectroscopy study of the slow order–order transformation of deuterium atoms: Ice XIX decay and ice XV formation

Includes: Supplementary data

Journal Articles

Determination of concerted or stepwise mechanism of hydrogen tunneling from isotope effects: Departure between experiment and theory

Yi-Han Cheng, Yu-Cheng Zhu, Wei Kang, Xin-Zheng Li, Wei Fang

J. Chem. Phys. 156, 124304 (2022)

https://doi.org/10.1063/5.0085010

Published: March 2022

View article titled, Determination of concerted or stepwise mechanism of hydrogen tunneling from isotope effects: Departure between experiment and theory

Journal Articles

Isotope effects on the structural transformation and relaxation of deeply supercooled water

Loni Kringle, Wyatt A. Thornley, Bruce D. Kay, Greg A. Kimmel

J. Chem. Phys. 156, 084501 (2022)

https://doi.org/10.1063/5.0078796

Published: February 2022

View article titled, Isotope effects on the structural transformation and relaxation of deeply supercooled water

Includes: Supplementary data

Journal Articles

Ro-translational dynamics of confined water. I. The confined asymmetric rotor model

Clément Wespiser, Thomas Putaud, Yulia Kalugina, Armand Soldera, Pierre-Nicholas Roy, Xavier Michaut, Patrick Ayotte

J. Chem. Phys. 156, 074304 (2022)

https://doi.org/10.1063/5.0079565

Published: February 2022

View article titled, Ro-translational dynamics of confined water. I. The confined asymmetric rotor model

Includes: Supplementary data

Journal Articles

Rotranslational dynamics of confined water. II. Spectroscopic evidence of confinement effects on the far-infrared spectra of water isotopologues in argon and krypton matrices

T. Putaud, C. Wespiser, M. Bertin, J.-H. Fillion, Y. Kalugina, P. Jeseck, A. Milpanis, L. Philippe, P. Soulard, B. Tremblay, C. Tuloup, P. Ayotte, X. Michaut

J. Chem. Phys. 156, 074305 (2022)

https://doi.org/10.1063/5.0079566

Published: February 2022

View article titled, Rotranslational dynamics of confined water. II. Spectroscopic evidence of confinement effects on the far-infrared spectra of water isotopologues in argon and krypton matrices

Journal Articles

The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration

Marco Cherubini, Lorenzo Monacelli, Francesco Mauri

J. Chem. Phys. 155, 184502 (2021)

https://doi.org/10.1063/5.0062689

Published: November 2021

View article titled, The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration

Journal Articles

The density matrix via few dominant observables: The quantum interference in the isotope effect for atto-pumped N₂

K. Komarova, F. Remacle, R. D. Levine

J. Chem. Phys. 155, 024109 (2021)

https://doi.org/10.1063/5.0053784

Published: July 2021

View article titled, The density matrix via few dominant observables: The quantum interference in the isotope effect for atto-pumped N2

Includes: Supplementary data

Journal Articles

The relationship between charge and molecular dynamics in viscous acid hydrates

S. Ahlmann, P. Münzner, K. Moch, A. P. Sokolov, R. Böhmer, C. Gainaru

J. Chem. Phys. 155, 014505 (2021)

https://doi.org/10.1063/5.0055179

Published: July 2021

View article titled, The relationship between charge and molecular dynamics in viscous acid hydrates

NARROW

Topics

Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings

Reaction dynamics for the Cl(²P) + XCl → XCl + Cl(²P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface

Inhibition of vibrational energy flow within an aromatic scaffold via heavy atom effect

Effects of the ¹⁰B/¹¹B isotopic substitution on shear relaxation in supercooled B₂O₃ liquid: A validation of the elastic model of viscous flow

Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations

Laser-based spectroscopy of FeD: Excitations to the g ⁶Φ electronic state

Nuclear wave-packet-propagation-based study of the electron-coupled, proton-transfer process in the charge-transfer state of FHCl exhibiting three electronic states in full-dimensional space

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Intramolecular vibrational redistribution in formic acid and its deuterated forms

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

Barely fluorescent molecules. I. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnCl and DSnCl

Barely fluorescent molecules. II. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnBr and DSnBr

Raman spectroscopy study of the slow order–order transformation of deuterium atoms: Ice XIX decay and ice XV formation

Determination of concerted or stepwise mechanism of hydrogen tunneling from isotope effects: Departure between experiment and theory

Isotope effects on the structural transformation and relaxation of deeply supercooled water

Ro-translational dynamics of confined water. I. The confined asymmetric rotor model

Rotranslational dynamics of confined water. II. Spectroscopic evidence of confinement effects on the far-infrared spectra of water isotopologues in argon and krypton matrices

The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration

The density matrix via few dominant observables: The quantum interference in the isotope effect for atto-pumped N₂

The relationship between charge and molecular dynamics in viscous acid hydrates

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