2 citations · 9 across the 30 of their papers we have counts for
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Marcus Theory and The Condon Approximation Revisited I: E-SHAKE and Seam Sampling
D. Vale Cofer-Shabica, Jennifer R. DeRosa, Joseph E. Subotnik
Marcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms…
Marcus Theory and The Condon Approximation Revisited II: The Horror of Triplet Energy Transfer
Jennifer R. DeRosa, Tian Qiu, D. Vale Cofer-Shabica +1
We investigate the applicability of the Condon approximation (i.e. the notion that the diabatic coupling is invariant to geometry) in the context of both electron transfer (ET) and…
Non-Resonant Raman Optical Activity From Phase-Space Electronic Structure Theory
Zhen Tao, Mansi Bhati, Joseph E. Subotnik
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polariz…
Fast Methods For Multisite Charge Transfer Processes II: Analytic Nuclear Gradients and Nonadiabatic Dynamics For cCASSCF(1,M) and cCASSCF(2M-1,M) Wavefunctions
Tian Qiu, Joseph E. Subotnik
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to mode…
Fast Methods For Multisite Charge Transfer Processes I: Constrained, State Averaged CASSCF(1,M) and CASSCF(2M-1,M) Simulations
Tian Qiu, Joseph E. Subotnik
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between molecular fragments (where can be larger than 2). Wi…
The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
Xuezhi Bian, Titouan Duston, Nadine Bradbury +6
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppe…
Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure Theory
Titouan Duston, Nadine Bradbury, Zhen Tao +1
We investigate the structure of a prototypical two-state conical intersection (BeH) using a phase space electronic Hamiltonian $\hat{H}_{PS}(\bR,\bP)$ that goes beyond the Born…
Recovering Exact Vibrational Energies Within a Phase Space Electronic Structure Framework
Xinchun Wu, Xuezhi Bian, Jonathan Rawlinson +2
In recent years, there has been a push to go beyond Born-Oppenheimer theory and build electronic states from a phase space perspective, i.e. parameterize electronic states by both…
Symmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential
Nadine C. Bradbury, Titouan Duston, Zhen Tao +3
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states (CH, CH, O) going beyond the Born…
The Role of Quantum Vibronic Effects in the Spin Polarization of Charge Transport through Molecular Junctions
Samuel L. Rudge, Christoph Kaspar, Rudolf Smorka +3
The connection between molecular vibrations and spin polarization in charge transport through molecular junctions is currently a topic of high interest, with important consequences…