Publications by authors named "Joseph Subotnik"

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Rectification of vibrational energy transfer in driven chiral molecules.
Jichen Feng, Ethan Abraham, Joseph E Subotnik, Abraham Nitzan

J Chem Phys· December 2025

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Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n - 1,n) simulations.
Tian Qiu, Joseph E Subotnik

J Chem Phys· December 2025

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Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions.
Tian Qiu, Joseph E Subotnik

J Chem Phys· December 2025

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Protein and Solvent Reorganization Drives Radical Pair Stability in Avian Cryptochrome 4a.
Jiate Luo, Jonathan Hungerland, Ilia A Solov'yov, Joseph E Subotnik, Sharon Hammes-Schiffer

J Am Chem Soc· November 2025

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Recovering Exact Vibrational Energies within a Phase Space Electronic Structure Framework.
Xinchun Wu, Xuezhi Bian, Jonathan Rawlinson, Robert G Littlejohn, Joseph E Subotnik

J Chem Theory Comput· October 2025

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An extremely efficient algorithm for (2,2) dynamically weighted constrained complete active space calculations.
Junhan Chen, Xinchun Wu, Yihan Shao, Joseph Subotnik, Tian Qiu

J Chem Phys· October 2025

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Conical Intersections and Electronic Momentum as Viewed from Phase Space Electronic Structure Theory.
Titouan Duston, Nadine C Bradbury, Zhen Tao, Joseph E Subotnik

J Phys Chem Lett· September 2025

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A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules.
Vishikh Athavale, D Vale Cofer-Shabica, Joseph E Subotnik

J Chem Theory Comput· September 2025

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Erratum: "A basis-free phase space electronic Hamiltonian that recovers beyond Born-Oppenheimer electronic momentum and current density" [J. Chem. Phys. 162, 144111 (2025)].
Zhen Tao, Tian Qiu, Xuezhi Bian, Titouan Duston, Nadine Bradbury, Joseph E Subotnik

J Chem Phys· September 2025

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Correction to "A Phase-Space View of Vibrational Energies without the Born-Oppenheimer Framework".
Xuezhi Bian, Cameron Khan, Titouan Duston, Jonathan Rawlinson, Robert G Littlejohn, Joseph E Subotnik

J Chem Theory Comput· August 2025

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Chiral vibrational modes in small molecules.
Jichen Feng, Ethan Abraham, Joseph Subotnik, Abraham Nitzan

J Chem Phys· July 2025

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Evaluating the gradients of localized diabatic state energies and couplings at minimum cost.
Vishikh Athavale, Joseph E Subotnik, Tian Qiu

J Chem Phys· July 2025

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Symmetry breaking as predicted by a phase space Hamiltonian with a spin Coriolis potential.
Nadine C Bradbury, Titouan Duston, Zhen Tao, Jonathan I Rawlinson, Robert Littlejohn, Joseph Subotnik

J Chem Phys· June 2025

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A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals.
Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert Littlejohn, Joseph E Subotnik

J Phys Chem A· May 2025

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A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field. I: Conservation of Total Pseudomomentum and Angular Momentum.
Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert Littlejohn, Joseph E Subotnik

J Phys Chem A· May 2025

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A basis-free phase space electronic Hamiltonian that recovers beyond Born-Oppenheimer electronic momentum and current density.
Zhen Tao, Tian Qiu, Xuezhi Bian, Titouan Duston, Nadine Bradbury, Joseph E Subotnik

J Chem Phys· April 2025

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Unveiling the Dance of Molecules: Rovibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic Interfaces.
Maxim Sukharev, Joseph E Subotnik, Abraham Nitzan

J Chem Theory Comput· March 2025

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A Phase-Space View of Vibrational Energies without the Born-Oppenheimer Framework.
Xuezhi Bian, Cameron Khan, Titouan Duston, Jonathan Rawlinson, Robert G Littlejohn, Joseph E Subotnik

J Chem Theory Comput· March 2025

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Revisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti + CHOH.
Jennifer R DeRosa, Joseph E Subotnik, Zheng Pei, Yihan Shao, Nicholas S Shuman

J Phys Chem A· January 2025

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A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effects.
Xuezhi Bian, Yanze Wu, Tian Qiu, Zhen Tao, Joseph E Subotnik

J Chem Phys· December 2024

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An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism.
Zhen Tao, Titouan Duston, Zheng Pei, Yihan Shao, Jonathan Rawlinson, Joseph E Subotnik

J Chem Phys· November 2024

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An Efficient Algorithm for Constrained CASSCF(1,2) and CASSCF(3,2) Simulations as Relevant to Electron and Hole Transfer Problems.
Tian Qiu, Joseph E Subotnik

J Chem Theory Comput· October 2024

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A Constrained CASSCF(2,2) Approach to Study Electron Transfer between a Molecule and Metal Cluster.
Xinchun Wu, Junhan Chen, Joseph Subotnik

J Phys Chem A· October 2024

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A Phase-Space Electronic Hamiltonian For Vibrational Circular Dichroism.
Titouan Duston, Zhen Tao, Xuezhi Bian, Mansi Bhati, Jonathan Rawlinson, Joseph E Subotnik

J Chem Theory Comput· September 2024

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Angular Momentum Transfer between a Molecular System and a Continuous Circularly Polarized Light Field within a Semiclassical Born-Oppenheimer Surface Hopping Framework.
Xuezhi Bian, Joseph E Subotnik

J Chem Theory Comput· August 2024

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