From the 1 of 4 linked papers with an AI index.
4 papers
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise
Joseph E. Subotnik, Ethan Alguire, Nicole Bellonzi +20
We trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hop…
Electronic Structure in a Phase Space, non-Born-Oppenheimer Framework: Geometric Forces and Moody-Shapere-Wilzcek Revisited
Mansi Bhati, D. Vale Cofer-Shabica, Jonathan I. Rawlinson +3
The paper introduces a phase‑space electronic‑structure framework that extends the Born‑Oppenheimer approximation by treating electronic states as functions of both nuclear positio…
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…