24 citations · 68 across the 6 of their papers we have counts for
4 papers · 1 filter
Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivatives
Zeyuan Tang, Frederik G. Doktor, Rijutha Jaganathan +4
Studying the anharmonicity in the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) at elevated temperatures is important to understand vibrational features and chem…
A machine learning potential for simulating infrared spectra of nanosilicate clusters
Zeyuan Tang, Stefan T. Bromley, Bjørk Hammer
The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost compar…
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…