(1) Honghui Shang* and Jinlong Yang, The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals, J. Phys. Chem. A, 2020-03
(2) Honghui Shang*, Lei Xu, Baodong Wu, Xinming Qin, Yunquan Zhang, Jinlong Yang, The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package, Comp. Phys. Comm. 2019, https://doi.org/10.1016/j.cpc.2020.107204
(3) Honghui Shang, Adam Argondizzo, Shijing Tan, Jin Zhao, Patrick Rinke, Christian Carbogno, Matthias Scheffler, and Hrvoje Petek , Electron-phonon coupling in d-electron solids: A temperature dependent study of rutile TiO2 by first-principles theory and two-photon photoemission, Physics Review Research, 2019, 1, 033153
(4) Kun Li, Honghui Shang*, Yunquan Zhang, Shigang Li , Dong Wang, Baodong Wu, Dexun Chen, Zhiqiang Wei, OpenKMC: a KMC Design for Hundred-Billion-Atom Simulation Using Millions of Cores on Sunway Taihulight, Supercomputing 2019
(5) Xinming Qin, Honghui Shang*, Lei Xu, Wei Hu, Jinlong Yang, Shigang Li, Yunquan Zhang, The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package, Int. J. High Perform. Comput. 2019, doi:10.1177/1094342019845046.
(6) Honghui Shang, Nathaniel Raimbault, Patrick Rink, Matthias Scheffler，Mariana Rossi*, Christian Carbogno*, All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT, New J. Phys., 2018, 20: 073040
(7) Ulla Simon, Sebastián Alarcón Villaseca, Honghui Shang, Sergey V Levchenko, Sebastian Arndt, Jan D Epping, Oliver G？rke, Matthias Scheffler, Reinhard Schom？cker, Johan van Tol,Andrew Ozarowski, and Klaus-Peter Dinse, Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling., ChemCatChem, 2017, 9: 3597
(8) Honghui Shang, Christian Carbogno, Patrick Rink, Matthias Sche？er, Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space, Comp. Phys. Comm., 2017, 215:26
(9) Adam Argondizzo, Xuefeng Cui, Cong Wang, Huijuan Sun, Honghui Shang, Jin Zhao, and Hrvoje Petek, Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO2(110). Phys. Rev. B, 2015, 91, 155429
(10) Hikmet Sezen, Honghui Shang, Fabian Bebensee, Chengwu Yang, Maria Buchholz, Alexei Nefedov, Stefan Heissler, Christian Carbogno, Matthias Sche？er, Patrick Rinke and Christof W？ll, Evidence for photogenerated intermediate hole polarons in ZnO, Nat. Commun., 2015, 6:6901
(11) Xinming Qin, Honghui Shang , Hongjun Xiang, Zhenyu Li and Jinlong Yang, HONPAS: A Linear Scaling Open-source Solution for Large System Simulations. Int. Journal of Quantum Chemistry 2014,115: 647
(12) Honghui Shang , Zhenyu Li and Jinlong Yang, Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function ？tting and screening, J. Chem. Phys., 2011, 135:034110
(13) Honghui Shang , Hongjun Xiang, Zhenyu Li and Jinlong Yang, Linear scaling electronic structure calculations with numerical atomic basis set, International Reviews in Physical Chemistry 2010, 29:665
(14) Honghui Shang, Zhenyu Li, and Jinlong. Yang, Implementation of Exact Exchange with Numerical Atomic Orbitals, J. Phys. Chem. A, 2010, 114:1039
