← authors · overview

• The quantum nature of ubiquitous vibrational features revealed for ethylene glycol
  2025 · 1 citations
• "Gold-Standard" $Δ$-Machine Learned and Transferable Potential for Linear Alkanes
  2025
• $Δ$-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
  2024
• $Δ$-Machine Learning for Potential Energy Surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) Level of Theory
  2020
• Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods
  2021
• Quantum calculations on a new CCSD(T) machine-learned PES reveal the leaky nature of gas-phase $trans$ and $gauche$ ethanol conformers
  2022