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Papers (3)

  1. THEMol dataset: Torsion, Hessian, and Energy of Molecules physics.chem-ph · 2026 · author #12
  2. TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics physics.chem-ph · 2026 · author #2
  3. The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project physics.chem-ph · 2026 · author #64

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