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Journal Articles

Interplay of ethaline and water dynamics in a hydrated eutectic solvent: Deuteron and oxygen magnetic resonance studies of aqueous ethaline

Yannik Hinz, Roland Böhmer

J. Chem. Phys. 161, 234504 (2024)

https://doi.org/10.1063/5.0244255

Published: December 2024

View article titled, Interplay of ethaline and water dynamics in a hydrated eutectic solvent: Deuteron and oxygen magnetic resonance studies of aqueous ethaline

Journal Articles

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Aiko Io, Kimichi Suzuki, Makito Takagi, Masanori Tachikawa

J. Chem. Phys. 161, 174304 (2024)

https://doi.org/10.1063/5.0225208

Published: November 2024

View article titled, Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Includes: Supplementary data

Journal Articles

Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH₃Cl colliding with He

Yosra Ajili, Driss Ben Abdallah, Majdi Hochlaf

J. Chem. Phys. 160, 224306 (2024)

https://doi.org/10.1063/5.0207912

Published: June 2024

View article titled, Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH3Cl colliding with He

Journal Articles

Fourier transform microwave spectroscopy of the ¹³C- and ¹⁸O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

Keiichi Tanaka, Kensuke Harada, Yoshihiro Watanabe, Yasuki Endo

J. Chem. Phys. 160, 214311 (2024)

https://doi.org/10.1063/5.0204891

Published: June 2024

View article titled, Fourier transform microwave spectroscopy of the 13C- and 18O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

Journal Articles

Nuclear quantum effects in phase transition between Ice VII and Ice X

Kazuaki Kuwahata, Masanori Tachikawa

J. Chem. Phys. 160, 214501 (2024)

https://doi.org/10.1063/5.0205529

Published: June 2024

View article titled, Nuclear quantum effects in phase transition between Ice VII and Ice X

Journal Articles

Isotope effects in supercooled H₂O and D₂O and a corresponding-states-like rescaling of the temperature and pressure

Greg A. Kimmel

J. Chem. Phys. 160, 194508 (2024)

https://doi.org/10.1063/5.0207719

Published: May 2024

View article titled, Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure

Journal Articles

Radiationless decay spectrum of O 1s double core holes in liquid water

Florian Trinter, Ludger Inhester, Ralph Püttner, Sebastian Malerz, Stephan Thürmer, Tatiana Marchenko, Maria Novella Piancastelli, Marc Simon, Bernd Winter, Uwe Hergenhahn

J. Chem. Phys. 160, 194503 (2024)

https://doi.org/10.1063/5.0205994

Published: May 2024

View article titled, Radiationless decay spectrum of O 1s double core holes in liquid water

Includes: Supplementary data

Journal Articles

Isotope effect on the anomalies of water: A corresponding states analysis

Frédéric Caupin, Pierre Ragueneau, Bruno Issenmann

J. Chem. Phys. 160, 191102 (2024)

https://doi.org/10.1063/5.0205452

Published: May 2024

View article titled, Isotope effect on the anomalies of water: A corresponding states analysis

Journal Articles

Thermal expansion, lattice vibration, and isotope effect on hydrogen diffusion in BCC Fe, Cr, and W from first-principles calculations

Ziling Zhou, Rui Nie, Yu Wang, Jingni Guo, Feng Xie, Jianzhu Cao, Yanwei Wen, Bin Shan

J. Chem. Phys. 160, 184703 (2024)

https://doi.org/10.1063/5.0204192

Published: May 2024

View article titled, Thermal expansion, lattice vibration, and isotope effect on hydrogen diffusion in BCC Fe, Cr, and W from first-principles calculations

Includes: Supplementary data

Journal Articles

Tunneling splittings using modified WKB method in Cartesian coordinates: The test case of vinyl radical

Mihael Eraković, Marko T. Cvitaš

J. Chem. Phys. 160, 154112 (2024)

https://doi.org/10.1063/5.0204986

Published: April 2024

View article titled, Tunneling splittings using modified WKB method in Cartesian coordinates: The test case of vinyl radical

Includes: Supplementary data

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

NARROW

Topics

Interplay of ethaline and water dynamics in a hydrated eutectic solvent: Deuteron and oxygen magnetic resonance studies of aqueous ethaline

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH₃Cl colliding with He

Fourier transform microwave spectroscopy of the ¹³C- and ¹⁸O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

Nuclear quantum effects in phase transition between Ice VII and Ice X

Isotope effects in supercooled H₂O and D₂O and a corresponding-states-like rescaling of the temperature and pressure

Radiationless decay spectrum of O 1s double core holes in liquid water

Isotope effect on the anomalies of water: A corresponding states analysis

Thermal expansion, lattice vibration, and isotope effect on hydrogen diffusion in BCC Fe, Cr, and W from first-principles calculations

Tunneling splittings using modified WKB method in Cartesian coordinates: The test case of vinyl radical

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

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