Softwares

Code contributions to spectroscopy calculations

[1]  W. Hua, Y. Luo, S. Mukamel, Multi-Configurational methods for ultrafast NOlinear X-ray spectra (MCNOX), version 1.0, 2019.

[2]   W. Hua, Y. Luo, Platform for simulation of soft X-ray spectroscopy (PSSXS), version 1.0, 2023

[3] W. Hua, M. Wei, XspecTime, version 0.9, Nanjing University of Science and Technology, 2023

[4] G. Ge., J. Zhang, W. Hua,  Specryst, ver.1.0; Nanjing University of Science and Technology: Nanjing, 2022.

[5] G. Tian, S. Duan, W. Hua, Y. Luo∗, DynaVib, version 1.0, Royal Institute of Technology, 2012.

[6] S. Li, W. Li, T. Fang, J. Ma, W. Hua, S. Hua, and Y. Jiang, Lower Scaling Quantum Chemistry (LSQC) Program, version 2, Nanjing University 2010, http://itcc.nju.edu.cn/lsqc.   

Other programs coded

[5] W. Hua, S. Li∗, a matlab package for model Hamiltonian of single molecular magnets

[6] W. Hua, L. Xu, S. Hua, S. Li∗, a package to dock a guest into cavity by Monte Carlo (interfaced to Amber for energy calculations)

[7] A modified version of the fDynamo package (by Martin J. Field) to do ab initio and ONIOM QM/MM Born-Oppenheimer molecular dynamics (interfaced to LSQC and Gaussian).