MD - Zeyuan Tang's Wiki

[2022 - PRB - An AIMD study of amorphous TeO2]
- A hybrid functional is needed to match experimental results.
- Statistical averages over multiple trajectories can improve the agreement with experiments.
- Different Heat-Quench schemes are used to generate amorphous structures.
[2021-JACS]
[2020 - JPCL - Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics]

Electrochemistry

[2017 - Phys. Rev. Lett. - Jun Cheng et.al.]: Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics
[2018 - PCCP - Jun Cheng et.al.]: Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics