1 citations · 1 across the 4 of their papers we have counts for
5 papers
A Conceptual Shift In Our Understanding of Degenerate Radical Spin Systems: Spin-Rotation Coupling Turned On Its Head
Linqing Peng, Titouan Duston, Nadine Bradbury +4
For most chemists, Kramers' degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, tim…
AInsteinBench: Benchmarking Coding Agents on Scientific Repositories
Titouan Duston, Shuo Xin, Yang Sun +26
We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real rese…
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…
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…