1.6k citations · 4k across the 16 of their papers we have counts for
3 papers · 1 filter
Machine Learning of Accurate Energy-Conserving Molecular Force Fields
Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda +3
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach…
Quantum Tunneling of Thermal Protons Through Pristine Graphene
Igor Poltavsky, Limin Zheng, Majid Mortazavi +1
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these…
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Reinhard J. Maurer, Wei Liu, Igor Poltavsky +4
We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example…