Zhen-Hao Xu, Ph.D.

Zhen-Has Xu

Postdoctoral researcher in the Efficient Computing and Storage Group

Johannes Gutenberg – Universität Mainz
Anselm-Franz-von-Bentzel-Weg 12
55128 Mainz, Germany

Room: 01 349
Phone: +49 6131 39 37201
Fax: +49 6131 3926407
Email: zhexu@uni-mainz.de


Zhen-Hao Xu is a postdoctoral researcher at the Johannes Gutenberg-Universität Mainz since late 2018. He received his B.Sc. and M.E. from Shanghai Jiao Tong University, China in 2010 and in 2013, respectively. In 2018, he received a Ph.D. degree with a thesis titled "Atomistic Simulations of Proton Transport in the Gas and Condensed Phases: Spectroscopy, Reaction Kinetics and Grotthuss Mechanism". His research interests focused on software and method development with applications in molecular dynamics in condensed phase systems. His current project is to develop HPC solutions to long-range interactions in Espresso++ software package (TRR146 Project).


Z.-H. Xu, M. Meuwly. ‘Multi-State Reactive Molecular Dynamics Simulations of the Spectroscopy and Transport of a Proton in Water Clusters and in Bulk’. J. Phys. Chem. B 2019 (TBD)

Z-H. Xu and M. Meuwly. 'Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate', J. Phys. Chem. A. 2017 121(29), 5389-5398

K. Karandashev, Z.-H. Xu, M. Meuwly, J. Vanicek and J. O. Richardson. 'Kinetic Isotope Effects and How to Describe Them’. Struct. Dyn., 2017, 4, 061501

SV Antipov, S. Bhattacharyya, K. El Hage, ZH Xu, M. Meuwly, U. Rothlisberger, J. Vaníček. 'Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches'. Struct. Dyn. 2018 4(6), 061509.

K. Mackeprang, Z.-H. Xu , Z. Maroun, M. Meuwly, and H. G. Kjaergaard. ‘Spectroscopy and Dynamics of Double Proton Transfer in Formic Acid Dimer’. Phys. Chem. Chem. Phys., 2016,18, 24654-24662

P. A. Cazade, F. Hedin, Z.-H. Xu and M. Meuwly. ‘Vibrational Relaxation and Energy Migration of N-methylacetamide in Water: The Role of Nonbonded Interactions’. J. Phys. Chem. B, 119, 3112-3122 (2015)

Y-B. Qi, X-L. Wang, T. Shi, S. Liu, Z.-H Xu, X-Q Li, X-L Shi, P. Xu and Y-L Zhao. 'Multicomponent kinetic analysis and theoretical studies on the phenolic intermediates in the oxidation of eugenol and isoeugenol catalyzed by laccase'. Phys. Chem. Chem. Phys., 2015, 17, 29597