37 citations · 54 across the 2 of their papers we have counts for
3 papers
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
Oliver T. Unke, Martin Stöhr, Stefan Ganscha +8
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical ca…
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst +3
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to se…
Thermal bridging of graphene nanosheets via covalent molecular junctions. a Non-Equilibrium Green Functions Density Functional Tight-Binding study
Diego Martinez, Alessandro di Pierro, Alessandro Pecchia +7
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the ineffic…