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Journal Articles

Mixed quantum–classical dynamics yields anharmonic Rabi oscillations

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Ming-Hsiu Hsieh, Roel Tempelaar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224109 (2025)
https://doi.org/10.1063/5.0266594
Published: June 2025
View article titled, Mixed quantum–classical dynamics yields anharmonic Rabi oscillations
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Journal Articles

Exact constraint of density functional approximations at the semiclassical limit

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Yunzhi Li, Chen Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174112 (2025)
https://doi.org/10.1063/5.0256369
Published: May 2025
View article titled, Exact constraint of density functional approximations at the semiclassical limit
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Journal Articles

Computing photodissociation cross sections and quasi-continuum properties of the NH radical

Open Access
Tereza Uhlíková, Sergei N. Yurchenko, Armando N. Perri, Jonathan Tennyson, Gap-Sue Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144108 (2025)
https://doi.org/10.1063/5.0262447
Published: April 2025
View article titled, Computing photodissociation cross sections and quasi-continuum properties of the NH radical
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Journal Articles

Modified vibrational perturbation theory as applied to the collinear H + H2 and D + H2 reactions

Open Access
Sameernandan Upadhyayula, Chiara Aieta, Michele Ceotto, Eli Pollak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114102 (2025)
https://doi.org/10.1063/5.0254982
Published: March 2025
View article titled, Modified vibrational perturbation theory as applied to the collinear H + H2 and D + H2 reactions
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Journal Articles

Critical adsorption of polyelectrolytes onto highly oppositely charged surfaces: Effects of charge renormalization

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Felipe Arantes Africo, Andrey G. Cherstvy, Sidney Jurado de Carvalho
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194905 (2024)
https://doi.org/10.1063/5.0238717
Published: November 2024
View article titled, Critical adsorption of polyelectrolytes onto highly oppositely charged surfaces: Effects of charge renormalization
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Journal Articles

Semiclassical instanton theory for reaction rates at any temperature: How a rigorous real-time derivation solves the crossover temperature problem

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Joseph E. Lawrence
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184115 (2024)
https://doi.org/10.1063/5.0237368
Published: November 2024
View article titled, Semiclassical instanton theory for reaction rates at any temperature: How a rigorous real-time derivation solves the crossover temperature problem
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Journal Articles

Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

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Shreyas Malpathak, Nandini Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094110 (2024)
https://doi.org/10.1063/5.0223187
Published: September 2024
View article titled, Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics
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Journal Articles

Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions

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Thomas Sayer, Andrés Montoya-Castillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 011101 (2024)
https://doi.org/10.1063/5.0219205
Published: July 2024
View article titled, Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions
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Journal Articles

Semiclassical analytic theory of electronic energy transfer in 3D atomic collisions

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I. V. Adamovich, J. W. Rich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194101 (2024)
https://doi.org/10.1063/5.0209058
Published: May 2024
View article titled, Semiclassical analytic theory of electronic energy transfer in 3D atomic collisions
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Journal Articles

ℏ4 quantum corrections to semiclassical transmission probabilities

Open Access
Eli Pollak, Sameernandan Upadhyayula
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184110 (2024)
https://doi.org/10.1063/5.0211675
Published: May 2024
View article titled, ℏ4 quantum corrections to semiclassical transmission probabilities
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Journal Articles

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

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Mihael Eraković, Marko T. Cvitaš
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

A personal perspective of the present status and future challenges facing thermal reaction rate theory

FeaturedOpen Access
Eli Pollak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 150902 (2024)
https://doi.org/10.1063/5.0199557
Published: April 2024
View article titled, A personal perspective of the present status and future challenges facing thermal reaction rate theory
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Journal Articles

Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation

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Michael Wenzel, Roland Mitric
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234113 (2023)
https://doi.org/10.1063/5.0178106
Published: December 2023
View article titled, Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation
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Includes: Supplementary data
Journal Articles

Multidimensional uniform semiclassical instanton thermal rate theory

Open Access
Eli Pollak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224107 (2023)
https://doi.org/10.1063/5.0182422
Published: December 2023
View article titled, Multidimensional uniform semiclassical instanton thermal rate theory
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Journal Articles

High-order geometric integrators for the variational Gaussian approximation

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Roya Moghaddasi Fereidani, Jiří J. L. Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094114 (2023)
https://doi.org/10.1063/5.0165489
Published: September 2023
View article titled, High-order geometric integrators for the variational Gaussian approximation
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Includes: Supplementary data
Journal Articles

Erratum: “Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group” [J. Chem. Phys. 157, 084105 (2022)]

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Duncan Bossion, Wenxiang Ying, Sutirtha N. Chowdhury, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 029901 (2023)
https://doi.org/10.1063/5.0138797
Published: July 2023
View article titled, Erratum: “Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group” [J. Chem. Phys. 157, 084105 (2022)]
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Journal Articles

Non-linear correlation functions and zero-point energy flow in mixed quantum–classical semiclassical dynamics

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Shreyas Malpathak, Nandini Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104106 (2023)
https://doi.org/10.1063/5.0133222
Published: March 2023
View article titled, Non-linear correlation functions and zero-point energy flow in mixed quantum–classical semiclassical dynamics
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Journal Articles

A quantum-classical Liouville formalism in a preconditioned basis and its connection with phase-space surface hopping

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Yanze Wu, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024115 (2023)
https://doi.org/10.1063/5.0124835
Published: January 2023
View article titled, A quantum-classical Liouville formalism in a preconditioned basis and its connection with phase-space surface hopping
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Journal Articles

Chemical reaction thresholds according to classical-limit quantum dynamics

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L. Bonnet, C. Crespos, M. Monnerville
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094114 (2022)
https://doi.org/10.1063/5.0101311
Published: September 2022
View article titled, Chemical reaction thresholds according to classical-limit quantum dynamics
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Journal Articles

ℏ2 expansion of the transmission probability through a barrier

Open Access
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, ℏ2 expansion of the transmission probability through a barrier
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