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20242026
most citedLocating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces

2 citations · 4 across the 5 of their papers we have counts for

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physics.chem-ph2026

libterachem.py: Modular development of electronic structure methods with graphical processing units

Juncheng Harry Zhang, Ruiyan Wang, Andreas Erbs Hillers-Bendtsen +1

We present libterachem.py, a Python interface and method framework that facilitates development and prototyping of electronic structure methods while leveraging TeraChem's optimize…

physics.chem-ph2026

Latent unified smooth Hamiltonians for excited state chemistry

David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen +2

We describe a neural network architecture and training procedure designed to model electronic ground and excited states of arbitrary molecular systems. By indirectly learning a lat…