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Journal Articles

Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets

Vsevolod D. Dergachev, Daria D. Nakritskaia, Yuri Alexeev, Alejandro Gaita-Ariño, Sergey A. Varganov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184111 (2023)
https://doi.org/10.1063/5.0168996
Published: November 2023
View article titled, Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets
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Includes: Supplementary data
Journal Articles

Phenylpropiolic acid isolated in cryogenic nitrogen and xenon matrices: NIR and UV-induced study

S. Lopes, T. Nikitin, R. Fausto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164311 (2023)
https://doi.org/10.1063/5.0167128
Published: October 2023
View article titled, Phenylpropiolic acid isolated in cryogenic nitrogen and xenon matrices: NIR and UV-induced study
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Includes: Supplementary data
Journal Articles

Conditions for EPR detection of chirality-induced spin selectivity in spin-polarized radical pairs in isotropic solution

Yi Ren, P. J. Hore
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 145104 (2023)
https://doi.org/10.1063/5.0171700
Published: October 2023
View article titled, Conditions for EPR detection of chirality-induced spin selectivity in spin-polarized radical pairs in isotropic solution
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Journal Articles

Phase space perspective on a model for isomerization in an optical cavity

Subhadip Mondal, Srihari Keshavamurthy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074106 (2023)
https://doi.org/10.1063/5.0160586
Published: August 2023
View article titled, Phase space perspective on a model for isomerization in an optical cavity
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Includes: Supplementary data
Journal Articles

Stark control of electrons across the molecule–semiconductor interface

Antonio J. Garzón-Ramírez, Ignacio Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044704 (2023)
https://doi.org/10.1063/5.0154862
Published: July 2023
View article titled, Stark control of electrons across the molecule–semiconductor interface
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Journal Articles

Exact tunneling splittings from symmetrized path integrals

George Trenins, Lars Meuser, Hannah Bertschi, Odysseas Vavourakis, Reto Flütsch, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034108 (2023)
https://doi.org/10.1063/5.0158879
Published: July 2023
View article titled, Exact tunneling splittings from symmetrized path integrals
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Includes: Supplementary data
Journal Articles

Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings

Joseph E. Lawrence, Jindřich Dušek, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations

Timothy J. Giese, Darrin M. York
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174105 (2023)
https://doi.org/10.1063/5.0147218
Published: May 2023
View article titled, Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations
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Includes: Supplementary data
Journal Articles

Selecting resonances in molecular scattering by anti-Zeno effect

Hanwei Yang, Zunqi Li, Songbin Zhang, Lushuai Cao, Zeji Zhang, Sizhe Li, Gaoren Wang, Haitan Xu, Zheng Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154302 (2023)
https://doi.org/10.1063/5.0144665
Published: April 2023
View article titled, Selecting resonances in molecular scattering by anti-Zeno effect
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Journal Articles

Mode-dependent H atom tunneling dynamics of the S1 phenol is resolved by the simple topographic view of the potential energy surfaces along the conical intersection seam

Junggil Kim, Kyung Chul Woo, Sang Kyu Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104301 (2023)
https://doi.org/10.1063/5.0143655
Published: March 2023
View article titled, Mode-dependent H atom tunneling dynamics of the S<sub>1</sub> phenol is resolved by the simple topographic view of the potential energy surfaces along the conical intersection seam
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Includes: Supplementary data
Journal Articles

Optical properties of plasmonic tunneling junctions

Yuankai Tang, Hayk Harutyunyan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 060901 (2023)
https://doi.org/10.1063/5.0128822
Published: February 2023
View article titled, Optical properties of plasmonic tunneling junctions
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Journal Articles

Microscopic observation of two-level systems in a metallic glass model

Felix C. Mocanu, Ludovic Berthier, Simone Ciarella, Dmytro Khomenko, David R. Reichman, Camille Scalliet, Francesco Zamponi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014501 (2023)
https://doi.org/10.1063/5.0128820
Published: January 2023
View article titled, Microscopic observation of two-level systems in a metallic glass model
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Journal Articles

A dynamical model for Brownian molecular motors driven by inelastic electron tunneling

Federico D. Ribetto, Sebastián E. Deghi, Hernán L. Calvo, Raúl A. Bustos-Marún
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164102 (2022)
https://doi.org/10.1063/5.0113504
Published: October 2022
View article titled, A dynamical model for Brownian molecular motors driven by inelastic electron tunneling
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Journal Articles

ℏ2 expansion of the transmission probability through a barrier

Eli Pollak, Jianshu Cao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074109 (2022)
https://doi.org/10.1063/5.0106649
Published: August 2022
View article titled, ℏ<sup>2</sup> expansion of the transmission probability through a barrier
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Journal Articles

The role of Heisenberg spin exchange and the quantum Zeno effect in the spin-selective reaction between spin-1/2 and spin-1 particles

Victor A. Bagryansky, Anatoly R. Melnikov, Yuri N. Molin, Vsevolod I. Borovkov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064306 (2022)
https://doi.org/10.1063/5.0101173
Published: August 2022
View article titled, The role of Heisenberg spin exchange and the quantum Zeno effect in the spin-selective reaction between spin-1/2 and spin-1 particles
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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>
Open the PDF for 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> in another window
Journal Articles

Nonadiabatic instanton rate theory beyond the golden-rule limit

George Trenins, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174115 (2022)
https://doi.org/10.1063/5.0088518
Published: May 2022
View article titled, Nonadiabatic instanton rate theory beyond the golden-rule limit
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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
Journal: The Journal of Chemical Physics
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
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Journal Articles

Coherent and incoherent contributions to molecular electron transport

Leopoldo Mejía, Ulrich Kleinekathöfer, Ignacio Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094302 (2022)
https://doi.org/10.1063/5.0079708
Published: March 2022
View article titled, Coherent and incoherent contributions to molecular electron transport
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Includes: Supplementary data
Journal Articles

Comparing the nature of quantum plasmonic excitations for closely spaced silver and gold dimers

Zahra Jamshidi, Narges Asadi-Aghbolaghi, Razieh Morad, Erfan Mahmoudi, Souloke Sen, Malik Maaza, Lucas Visscher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 074102 (2022)
https://doi.org/10.1063/5.0079258
Published: February 2022
View article titled, Comparing the nature of quantum plasmonic excitations for closely spaced silver and gold dimers
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Includes: Supplementary data