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Journal Articles

Efficient spatial separation for chiral molecules via optically induced forces

Jian-Jian Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034115 (2024)
https://doi.org/10.1063/5.0207903
Published: July 2024
View article titled, Efficient spatial separation for chiral molecules via optically induced forces
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Journal Articles

Understanding the cavity Born–Oppenheimer approximation

Marit R. Fiechter, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184107 (2024)
https://doi.org/10.1063/5.0197248
Published: May 2024
View article titled, Understanding the cavity Born–Oppenheimer approximation
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Includes: Supplementary data
Journal Articles

Practical phase-space electronic Hamiltonians for ab initio dynamics

Zhen Tao, Tian Qiu, Mansi Bhati, Xuezhi Bian, Titouan Duston, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124101 (2024)
https://doi.org/10.1063/5.0192084
Published: March 2024
View article titled, Practical phase-space electronic Hamiltonians for <em>ab initio</em> dynamics
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Journal Articles

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114103 (2024)
https://doi.org/10.1063/5.0192465
Published: March 2024
View article titled, Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom
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Journal Articles

Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics

Achille Lambrecht, Guido Ori, Carlo Massobrio, Mauro Boero, Evelyne Martin, ADynMat consortium
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094505 (2024)
https://doi.org/10.1063/5.0193566
Published: March 2024
View article titled, Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics
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Journal Articles

Coherent x-ray spontaneous emission spectroscopy of conical intersections

Deependra Jadoun, Markus Kowalewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094102 (2024)
https://doi.org/10.1063/5.0180976
Published: March 2024
View article titled, Coherent x-ray spontaneous emission spectroscopy of conical intersections
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Includes: Supplementary data
Journal Articles

Time evolution of natural orbitals in ab initio molecular dynamics

Alejandro Rivero Santamaría, Mario Piris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 071102 (2024)
https://doi.org/10.1063/5.0188491
Published: February 2024
View article titled, Time evolution of natural orbitals in <em>ab initio</em> molecular dynamics
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Includes: Supplementary data
Journal Articles

Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states

Zhen Tao, Xuezhi Bian, Yanze Wu, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054104 (2024)
https://doi.org/10.1063/5.0177778
Published: February 2024
View article titled, Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states
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Includes: Supplementary data
Journal Articles

Linear and angular momentum conservation in surface hopping methods

Yanze Wu, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024119 (2024)
https://doi.org/10.1063/5.0179599
Published: January 2024
View article titled, Linear and angular momentum conservation in surface hopping methods
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Journal Articles

Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables?

Mantu Kumar Sah, Soumya Mukherjee, Swagato Saha, Koushik Naskar, Satrajit Adhikari
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244116 (2023)
https://doi.org/10.1063/5.0177186
Published: December 2023
View article titled, Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables?
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Includes: Supplementary data
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

Light antiproton one-electron quasi-molecular ions within the relativistic A-DKB method

A. Anikin, A. Danilov, D. Glazov, A. Kotov, D. Solovyev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214304 (2023)
https://doi.org/10.1063/5.0181614
Published: December 2023
View article titled, Light antiproton one-electron quasi-molecular ions within the relativistic A-DKB method
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Journal Articles

Fantastical excited state optimized structures and where to find them

Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 171102 (2023)
https://doi.org/10.1063/5.0172015
Published: November 2023
View article titled, Fantastical excited state optimized structures and where to find them
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Includes: Supplementary data
Journal Articles

Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency

Vishikh Athavale, Xuezhi Bian, Zhen Tao, Yanze Wu, Tian Qiu, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114120 (2023)
https://doi.org/10.1063/5.0160965
Published: September 2023
View article titled, Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency
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Journal Articles

Spin dynamics and chirality induced spin selectivity

Per Hedegård
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104104 (2023)
https://doi.org/10.1063/5.0160233
Published: September 2023
View article titled, Spin dynamics and chirality induced spin selectivity
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Journal Articles

Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings

Tahereh Izadkhast, Mojtaba Alipour
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024304 (2023)
https://doi.org/10.1063/5.0156532
Published: July 2023
View article titled, Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings
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Includes: Supplementary data
Journal Articles

A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems

Arseny Kovyrshin, Mårten Skogh, Anders Broo, Stefano Mensa, Emre Sahin, Jason Crain, Ivano Tavernelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214119 (2023)
https://doi.org/10.1063/5.0150291
Published: June 2023
View article titled, A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems
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Journal Articles

The effect of energy level degeneracy on symmetry-breaking charge transfer: Excited octupolar dyes

Nikolay B. Siplivy, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164301 (2023)
https://doi.org/10.1063/5.0147328
Published: April 2023
View article titled, The effect of energy level degeneracy on symmetry-breaking charge transfer: Excited octupolar dyes
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Journal Articles

Visualize the vibronic coupling in Auger final states in N2 molecule

Jianye Huang, Bocheng Ding, Yunfei Feng, Ruichang Wu, Lifang Tian, Xiao-Jing Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154303 (2023)
https://doi.org/10.1063/5.0138161
Published: April 2023
View article titled, Visualize the vibronic coupling in Auger final states in N<sub>2</sub> molecule
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Journal Articles

On the unusual Stokes shift in the smallest PPE dendrimer building block: Role of the vibronic symmetry on the band origin?

Joachim Galiana, Benjamin Lasorne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124113 (2023)
https://doi.org/10.1063/5.0141352
Published: March 2023
View article titled, On the unusual Stokes shift in the smallest PPE dendrimer building block: Role of the vibronic symmetry on the band origin?
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Includes: Supplementary data