THEORETICAL X-RAY SCIENCE

Weijie Hua

Professor

Nanjing University of Science and Technology

Department of Applied Physics, School of Science

200 Xiaolingwei, Nanjing 210094, China

wjhua@njust.edu.cn


Research Interests

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.

Representative Publications

[1] 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]

[Highlighted by ACS LiveSlides]

[2] 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

[3] Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation,

W. Hua, K. Bennett, Y. Zhang, Y. Luo, S. Mukamel*, Chem. Sci., 2016, 7, 5922-5933

[4] 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

[5] 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]

[6] Monitoring conical intersections in the ring opening of furan by Attosecond Stimulated X-ray Raman Spectroscopy,

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.

[One of the Most Read Articles in Structural Dynamics in 2016]

[7] X-ray Absorption Spectra of graphenes from first-principles simulations,

W Hua, B Gao, S Li, H Ågren, Y Luo*, Phys. Rev. B 2010, 82, 155443.

[8] Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach,

W. Hua, T. Fang, W. Li, J. G. Yu, S. Li*, J. Phys. Chem. A 2008, 112, 10864.

(+ equal contribution * corresponding author )