Weijie HUA

Weijie Hua is a currently PostDoc at the Department of Theoretical Chemistry and Biology, KTH.
He is working with Prof. Yi Luo mainly on first-principles simulation of X-ray spectroscopy.

E-mail : hua[AT]theochem.kth.se huaweijie[AT]gmail.com Office : + 46-8-5537 8407 Fax : + 46-8-5537 8590

Mailing address: Department of Theoretical Chemistry and Biology Royal Institute of Technology Roslagstullsbacken 15 SE-106 91 Stockholm, SWEDEN

Education background

Weijie was born in 1982 in Jiangsu, China, Chinese citizen.

o 2000-2004, B.S. in Chemistry, Nanjing University, China

o 2004-2010, Phd in Physcial Chemistry under the direction of Prof. Shuhua Li, Nanjing University. In Prof. Li's group, his work is mainly development and applications of the generalized energy-based fragmentation method in approximate ab inito calculations of large molecules. He has also been actively involved in collaborations with inorganic experimentalists, especially for model Hamiltonian and quantum chemical calculations of single molecular magnets. Equipped with Monte Carlo and molecular dynamics, efforts have been done for energy and structures of complex systems. (Thesis title: Approximate methods for calculating ground-state electronic structure and properties of large molecules: methodological developments and applications.)

o 2007-2011, Phd in Biotechnology under the direction of Prof. Yi Luo, KTH Royal Institute of Technology, Sweden. In Prof. Luo's group, his research focus is on various kinds of soft x-ray spectroscopies. In combination with classical and/or QM/MM molecular dynamics simulations, spectra of systems in liquid phase are studied from statistical average. Studies have also covered isolated molecules and crystals, including systems of broad interest like graphene, DNA, and solar cells. (Thesis title: Structure and spectroscopy of bio- and nano-materials from first-principles simulations. )

Research interest

o X-ray science
o Electronic-structure theory
o Struture and spectroscopy of metallo-organic compounds

Research experience

o Simulation of X-ray spectroscopy
o Development and applications of molecular fragment method
o MC and MD simulations
o Magnetochemistry

Software contributions

Publications