193 citations · 1.2k across the 22 of their papers we have counts for
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Machine learning based approach for solving atomic structures of nanomaterials combining pair distribution functions with density functional theory
Magnus Kløve, Sanna Sommer, Bo B. Iversen +2
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis…
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…
Top-down formation of ethylene from fragmentation of superhydrogenated polycyclic aromatic hydrocarbons
Zeyuan Tang, Frederik Doktor S. Simonsen, Rijutha Jaganathan +4
Fragmentation is an important decay mechanism for polycyclic aromatic hydrocarbons (PAHs) under harsh interstellar conditions and represents a possible formation pathway for small…
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…