THEORETICAL X-RAY SCIENCE
Nanjing University of Science and Technology
Department of Applied Physics, School of Science
200 Xiaolingwei, Nanjing 210094, China
Our major research interests are theory and simulations of traditional X-ray spectroscopy (XAS, XES, XPS, XPS shake-up, RIXS) and ultrafast nonlinear X-ray spectroscopy (stimulated Raman, four-wave-mixing, etc) by combing quantum chemistry, solid state physics, molecular dynamics, and nonlinear optics. Our theoretical work aims to help spectral interpretation of important materials and uncover the physical and chemical insights, and to suggest new time-resolved nonlinear x-ray experiments for x-ray free electron (XFEL) facilities. We develop in-house codes for spectroscopic calculations at the density functional theory and multi-configurational levels, taking advantage of the integrals and wave functions read from common electronic structure softwares. The ultrafast nonlinear X-ray spectra of molecules have long been simulated with density functional theory methods and limited to structures in equilibrium or in the Frank-Condon region. We first brought multiconfigurational methods from quantum chemistry to this field (Hua. et al, Struct Dyn. 2016), which enabled accurate study of the signals for molecules structures beyond equilibrium, e.g., conical intersections.
 Transient X-ray absorption spectral fingerprints of the S1 dark state in uracil
W. Hua*, S. Mukamel*, Y. Luo, J. Phys. Chem. Lett. 2019, 10, 7172-7178
[Highlighted in supplementary journal cover]
 Thermally Activated Delayed Fluorescence in an Organic Cocrystal: Narrowing the Singlet‐Triplet Energy Gap via Charge Transfer
L. Su+, W. Hua+, Y. Liu, G. Tian, M. Chen, M. Chen, F. Yang, S. Wang, X. Zhang, Y. Luo, W. Hu*
Angew. Chem. Int. Ed. 2019, 58, 11311-11316; Angew. Chem. 2019, 131, 11433 –11438
W. Hua, K. Bennett, Y. Zhang, Y. Luo, S. Mukamel*, Chem. Sci., 2016, 7, 5922-5933
 Local structures of nitrogen doped graphdiynes determined by computational X-ray spectroscopy
Y Ma, J Lin, XN Song, CK Wang, W Hua*, Y Luo*, Carbon 2019, 149, 672-678
 Accurate K-edge X-ray photoelectron and absorption spectra of g-C3N4 nanosheet by first-principles simulations and reinterpretations,
J. Zhang+, Y. Ma+, S. Wang, J. Ding, B. Gao, E. Kan, W. Hua*, PCCP 2019, 21, 22819
[Selected as "2019 Hot PCCP Article" by the editors]
W. Hua+, S. Oesterling+, J. D. Biggs, Y. Zhang, H. Ando, R. de Vivie-Riedle*, B. P. Fingerhut, and S. Mukamel*, Struct. Dyn. 2016, 3, 023601.
W Hua, B Gao, S Li, H Ågren, Y Luo*, Phys. Rev. B 2010, 82, 155443.
W. Hua, T. Fang, W. Li, J. G. Yu, S. Li*, J. Phys. Chem. A 2008, 112, 10864.
(+ equal contribution * corresponding author )