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Journal Articles

Electric dipole polarizabilities and tune-out wavelengths for 23S1 and 33S1 states of Be2+

Fang-Fei Wu, Xiao-Qiu Qi, Ai-Xi Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134304 (2024)
https://doi.org/10.1063/5.0229060
Published: October 2024
View article titled, Electric dipole polarizabilities and tune-out wavelengths for 2<sup>3</sup><em>S</em><sub>1</sub> and 3<sup>3</sup><em>S</em><sub>1</sub> states of Be<sup>2+</sup>
Open the PDF for Electric dipole polarizabilities and tune-out wavelengths for 2<sup>3</sup><em>S</em><sub>1</sub> and 3<sup>3</sup><em>S</em><sub>1</sub> states of Be<sup>2+</sup> in another window
Journal Articles

Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation

Aslı Ünal, Uğur Bozkaya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114108 (2024)
https://doi.org/10.1063/5.0223132
Published: September 2024
View article titled, Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation
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Journal Articles

Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order

James W. Whipham, Mohamed Sabba, Laurynas Dagys, Gamal Moustafa, Christian Bengs, Malcolm H. Levitt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014112 (2024)
https://doi.org/10.1063/5.0213997
Published: July 2024
View article titled, Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order
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Journal Articles

From Liouville to Landauer: Electron transport and the bath assumptions made along the way

David Bialas, Ryan Jorn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184109 (2024)
https://doi.org/10.1063/5.0201430
Published: May 2024
View article titled, From Liouville to Landauer: Electron transport and the bath assumptions made along the way
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Journal Articles

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

Featured
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

Vibrational ADAPT-VQE: Critical points lead to problematic convergence

Marco Majland, Patrick Ettenhuber, Nikolaj Thomas Zinner, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154109 (2024)
https://doi.org/10.1063/5.0191074
Published: April 2024
View article titled, Vibrational ADAPT-VQE: Critical points lead to problematic convergence
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Includes: Supplementary data
Journal Articles

Generalized Born–Huang expansion under macroscopic quantum electrodynamics framework

Hung-Sheng Tsai, Chih-En Shen, Liang-Yan Hsu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144112 (2024)
https://doi.org/10.1063/5.0195087
Published: April 2024
View article titled, Generalized Born–Huang expansion under macroscopic quantum electrodynamics framework
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Journal Articles

Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation

Bartosz Tyrcha, Filip Brzęk, Piotr S. Żuchowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044118 (2024)
https://doi.org/10.1063/5.0184750
Published: January 2024
View article titled, Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation
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Includes: Supplementary data
Journal Articles

Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra

Editor’s Pick
Thomas Sayer, Andrés Montoya-Castillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044108 (2024)
https://doi.org/10.1063/5.0185578
Published: January 2024
View article titled, Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra
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Journal Articles

Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas

Lucian A. Constantin, Subrata Jana, Szymon Śmiga, Fabio Della Sala
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244111 (2023)
https://doi.org/10.1063/5.0178800
Published: December 2023
View article titled, Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
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Journal Articles

Impact of the unrelaxed vibrational modes on hot-electron transfer

Michal Pudlak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244105 (2023)
https://doi.org/10.1063/5.0174141
Published: December 2023
View article titled, Impact of the unrelaxed vibrational modes on hot-electron transfer
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Journal Articles

SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional

Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234104 (2023)
https://doi.org/10.1063/5.0174048
Published: December 2023
View article titled, SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
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Includes: Supplementary data
Journal Articles

Highly accurate σ- and τ-functionals for beyond-RPA methods with approximate exchange kernels

Yannick Lemke, Christian Ochsenfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194104 (2023)
https://doi.org/10.1063/5.0173042
Published: November 2023
View article titled, Highly accurate <em>σ</em>- and <em>τ</em>-functionals for beyond-RPA methods with approximate exchange kernels
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Includes: Supplementary data
Journal Articles

A critique on the suitability of Fer expansion in time-evolution studies in quantum mechanics

Shreyan Ganguly, Ramesh Ramachandran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184106 (2023)
https://doi.org/10.1063/5.0169532
Published: November 2023
View article titled, A critique on the suitability of Fer expansion in time-evolution studies in quantum mechanics
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Includes: Supplementary data
Journal Articles

Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method

Adán Garros, Diego R. Alcoba, Pablo Capuzzi, Luis Lain, Alicia Torre, Ofelia B. Oña, Jorge Dukelsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124107 (2023)
https://doi.org/10.1063/5.0168585
Published: September 2023
View article titled, Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method
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Journal Articles

Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators

Thies Romig, Vladislav Kochetov, Sergey I. Bokarev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114108 (2023)
https://doi.org/10.1063/5.0161700
Published: September 2023
View article titled, Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators
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Journal Articles

Theory of all-coupling angulon for molecules rotating in many-body environment

Yi-Yan Liu, Yu Cui, Xiao-Zhe Zhang, Ran-Bo Yang, Zhi-Qing Li, Zi-Wu Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114305 (2023)
https://doi.org/10.1063/5.0162004
Published: September 2023
View article titled, Theory of all-coupling angulon for molecules rotating in many-body environment
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Journal Articles

Computing photoionization spectra in Gaussian basis sets

Ivan Duchemin, Antoine Levitt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084109 (2023)
https://doi.org/10.1063/5.0160074
Published: August 2023
View article titled, Computing photoionization spectra in Gaussian basis sets
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Journal Articles

Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations

Danish Khan, Stefan Heinen, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034106 (2023)
https://doi.org/10.1063/5.0152215
Published: July 2023
View article titled, Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations
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Includes: Supplementary data
Journal Articles

Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach

Kenneth A. Jung, Joseph Kelly, Thomas E. Markland
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014109 (2023)
https://doi.org/10.1063/5.0156136
Published: July 2023
View article titled, Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach
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Includes: Supplementary data