24 citations · 68 across the 6 of their papers we have counts for
6 papers
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…
Augmentation of Universal Potentials for Broad Applications
Joe Pitfield, Florian Brix, Zeyuan Tang +4
Universal potentials open the door for DFT level calculations at a fraction of their cost. We find that for application to systems outside the scope of its training data, CHGNet\ci…
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…
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…