Zhen-Hao Xu, Ph.D.

Zhen-Hao Xu

Postdoctoral researcher in the Efficient Computing and Storage Group

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

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).



  • Zhen-Hao Xu and Markus Meuwly. 2019. Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk. JOURNAL OF PHYSICAL CHEMISTRY B 123, 46: 9846–9861. DOI Author/Publisher URL


  • Konstantin Karandashev, Zhen-Hao Xu, Markus Meuwly, Jiri Vanicek, and Jeremy O Richardson. 2017. Kinetic isotope effects and how to describe them. STRUCTURAL DYNAMICS-US 4, 6. DOI Author/Publisher URL
  • Sergey V Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, and Jiri Vanicek. 2017. Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches. STRUCTURAL DYNAMICS-US 4, 6. DOI Author/Publisher URL
  • Zhen-Hao Xu and Markus Meuwly. 2017. Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate. JOURNAL OF PHYSICAL CHEMISTRY A 121, 29: 5389–5398. DOI Author/Publisher URL


  • Kasper Mackeprang, Zhen-Hao Xu, Zeina Maroun, Markus Meuwly, and Henrik G Kjaergaard. 2016. Spectroscopy and dynamics of double proton transfer in formic acid dimer. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 35: 24654–24662. DOI Author/Publisher URL


  • Pierre-Andre Cazade, Florent Hedin, Zhen-Hao Xu, and Markus Meuwly. 2015. Vibrational Relaxation and Energy Migration of N-Methylacetamide in Water: The Role of Non bonded Interactions. JOURNAL OF PHYSICAL CHEMISTRY B 119, 7: 3112–3122. DOI Author/Publisher URL
  • Yan-Bing Qi, Xiao-Lei Wang, Ting Shi, Shuchang Liu, Zhen-Hao Xu, Xiqing Li, Xuling Shi, Ping Xu, and Yi-Lei Zhao. 2015. Multicomponent kinetic analysis and theoretical studies on the phenolic intermediates in the oxidation of eugenol and isoeugenol catalyzed by laccase. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17, 44: 29597–29607. DOI Author/Publisher URL


  • Min-Juan Xu, Xiao-Jin Liu, Yi-Lei Zhao, Dong Liu, Zhen-Hao Xu, Xiao-Meng Lang, Ping Ao, Wen-Han Lin, Song-Lin Yang, Zhi-Gang Zhang, and Jun Xu. 2012. Identification and Characterization of an Anti-Fibrotic Benzopyran Compound Isolated from Mangrove-Derived Streptomyces xiamenensis. MARINE DRUGS 10, 3: 639–654. DOI Author/Publisher URL