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Journal Articles

Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling

Sara Angelico, Tor S. Haugland, Enrico Ronca, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214112 (2023)
https://doi.org/10.1063/5.0172764
Published: December 2023
View article titled, Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling
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Journal Articles

A versatile platform for gas-phase molecular polaritonics

Adam D. Wright, Jane C. Nelson, Marissa L. Weichman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164202 (2023)
https://doi.org/10.1063/5.0170326
Published: October 2023
View article titled, A versatile platform for gas-phase molecular polaritonics
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Includes: Supplementary data
Journal Articles

Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy

Tayler D. Hill, Sunil Basnet, Hannah H. Lepird, Blaze W. Rightnowar, Sean D. Moran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 165101 (2023)
https://doi.org/10.1063/5.0167991
Published: October 2023
View article titled, Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy
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Includes: Supplementary data
Journal Articles

Exploring plasmonic effect on exciton transport: A theoretical insight from macroscopic quantum electrodynamics

Shih-Han Weng, Liang-Yan Hsu, Wendu Ding
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154701 (2023)
https://doi.org/10.1063/5.0165501
Published: October 2023
View article titled, Exploring plasmonic effect on exciton transport: A theoretical insight from macroscopic quantum electrodynamics
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Includes: Supplementary data
Journal Articles

KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory

R. Remme, T. Kaczun, M. Scheurer, A. Dreuw, F. A. Hamprecht
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144113 (2023)
https://doi.org/10.1063/5.0158275
Published: October 2023
View article titled, KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
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Journal Articles

HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules

Kevin Issler, Roland Mitrić, Jens Petersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134801 (2023)
https://doi.org/10.1063/5.0167412
Published: October 2023
View article titled, HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules
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Journal Articles

Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theory

Andrea Bonvicini, Benoît Champagne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114107 (2023)
https://doi.org/10.1063/5.0165425
Published: September 2023
View article titled, Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theory
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Includes: Supplementary data
Journal Articles

Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory

Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054105 (2023)
https://doi.org/10.1063/5.0145577
Published: August 2023
View article titled, Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory
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Includes: Supplementary data
Journal Articles

An efficient and flexible approach for computing rovibrational polaritons from first principles

Tamás Szidarovszky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014112 (2023)
https://doi.org/10.1063/5.0153293
Published: July 2023
View article titled, An efficient and flexible approach for computing rovibrational polaritons from first principles
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Journal Articles

Effective quantum electrodynamics: One-dimensional model of the relativistic hydrogen-like atom

Timothée Audinet, Julien Toulouse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244108 (2023)
https://doi.org/10.1063/5.0152956
Published: June 2023
View article titled, Effective quantum electrodynamics: One-dimensional model of the relativistic hydrogen-like atom
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Journal Articles

Dynamics of dissipative Landau–Zener transitions in an anisotropic three-level system

Lixing Zhang, Lu Wang, Maxim F. Gelin, Yang Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204115 (2023)
https://doi.org/10.1063/5.0150284
Published: May 2023
View article titled, Dynamics of dissipative Landau–Zener transitions in an anisotropic three-level system
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Includes: Supplementary data
Journal Articles

Hyper-Rayleigh scattering optical activity: Theory, symmetry considerations, and quantum chemistry applications

Andrea Bonvicini, Kayn A. Forbes, David L. Andrews, Benoît Champagne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204103 (2023)
https://doi.org/10.1063/5.0152784
Published: May 2023
View article titled, Hyper-Rayleigh scattering optical activity: Theory, symmetry considerations, and quantum chemistry applications
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Includes: Supplementary data
Journal Articles

Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook

Guorong Weng, Rushil Mallarapu, Vojtěch Vlček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144105 (2023)
https://doi.org/10.1063/5.0139117
Published: April 2023
View article titled, Embedding vertex corrections in <em>GW</em> self-energy: Theory, implementation, and outlook
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Includes: Supplementary data
Journal Articles

Generation of entangled-photons by a quantum dot cascade source in polarized cavities: Using cavity resonances to boost signals and preserve the entanglements

K. Nasiri Avanaki, George C. Schatz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144106 (2023)
https://doi.org/10.1063/5.0144364
Published: April 2023
View article titled, Generation of entangled-photons by a quantum dot cascade source in polarized cavities: Using cavity resonances to boost signals and preserve the entanglements
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Journal Articles

Fluorescence in quantum dynamics: Accurate spectra require post-mean-field approaches

Carlos M. Bustamante, Esteban D. Gadea, Tchavdar N. Todorov, Andrew Horsfield, Lorenzo Stella, Damian A. Scherlis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144104 (2023)
https://doi.org/10.1063/5.0142094
Published: April 2023
View article titled, Fluorescence in quantum dynamics: Accurate spectra require post-mean-field approaches
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Journal Articles

Perturbation theoretical approaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons

Marco Bauer, Andreas Dreuw
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124128 (2023)
https://doi.org/10.1063/5.0142403
Published: March 2023
View article titled, Perturbation theoretical approaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons
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Journal Articles

Refined theoretical values of field and mass isotope shifts in thallium to extract charge radii of Tl isotopes

Gleb Penyazkov, Sergey D. Prosnyak, Anatoly E. Barzakh, Leonid V. Skripnikov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114110 (2023)
https://doi.org/10.1063/5.0142202
Published: March 2023
View article titled, Refined theoretical values of field and mass isotope shifts in thallium to extract charge radii of Tl isotopes
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Journal Articles

Relativistic two-electron atomic and molecular energies using LS coupling and double groups: Role of the triplet contributions to singlet states

Péter Jeszenszki, Edit Mátyus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054104 (2023)
https://doi.org/10.1063/5.0136360
Published: February 2023
View article titled, Relativistic two-electron atomic and molecular energies using <em>LS</em> coupling and double groups: Role of the triplet contributions to singlet states
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Includes: Supplementary data
Journal Articles

Vibrational relaxation by methylated xanthines in solution: Insights from 2D IR spectroscopy and calculations

Alex T. Hanes, Christopher Grieco, Remy F. Lalisse, Christopher M. Hadad, Bern Kohler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044302 (2023)
https://doi.org/10.1063/5.0135412
Published: January 2023
View article titled, Vibrational relaxation by methylated xanthines in solution: Insights from 2D IR spectroscopy and calculations
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Includes: Supplementary data
Journal Articles

Strongly coupled intermediate electronic states in one-color two-photon single valence ionization of O2

Kirk A. Larsen, Roger Y. Bello, Robert R. Lucchese, C. William McCurdy, Daniel S. Slaughter, Thorsten Weber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024303 (2023)
https://doi.org/10.1063/5.0128846
Published: January 2023
View article titled, Strongly coupled intermediate electronic states in one-color two-photon single valence ionization of O<sub>2</sub>
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Includes: Supplementary data