193 citations · 1.2k across the 22 of their papers we have counts for
3 papers · 2 filters
Atomistic structure search using local surrogate mode
Nikolaj Rønne, Mads-Peter V. Christiansen, Andreas Møller Slavensky +5
We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential (GAP) formalism and is based…
Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene
Zeyuan Tang, Bjørk Hammer
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growt…
Atomistic Global Optimization X: A Python package for optimization of atomistic structures
Mads-Peter Verner Christiansen, Nikolaj Rønne, Bjørk Hammer
Modelling and understanding properties of materials from first principles require knowledge of the underlying atomistic structure. This entails knowing the individual identity and…