4 citations · 4 across the 3 of their papers we have counts for
3 papers · 1 filter
Quantifying Electronic and Vibronic Contributions to Charge Transfer at the Nanoscale
Jessica Martinez, Eric Duverger, Michele Pavanello +1
Charge transfer (CT) is governed by complex multiscale dynamics sensitive to environmental factors. In molecules, charge state and vibrational effects shape energy levels, charge d…
Machine learning the two-electron reduced density matrix in molecules and condensed phases
Jessica A. Martinez B., Bhaskar Rana, Xuecheng Shao +2
Machine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underly…
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica Martinez, Xuecheng Shao +4
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsyste…