He, Xiao - 上海纽约大学 - 计算化学联合研究中心

个人简介

Xiao He received his B.S. in Physics (2003) and M.S. in Chemistry (2006) from Nanjing University and Ph.D. in Chemistry (2010) from the University of Florida under the supervision of Professor Kenneth Merz. He was trained as a Postdoctoral Researcher at University of Illinois at Urbana-Champaign (2011-2012) with Professor So Hirata. He is currently a Professor in the School of Chemistry and Molecular Engineering at East China Normal University.

研究领域

Professor He’s research is focused on developing fragmentation quantum mechanical methods and their applications in biological systems. He is also interested in new density functional development in the framework of Kohn-Sham DFT.

近期论文

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J.F. Mao#, X.S. Jin#, Y. Wang, X. He* and C. Glaubitz*, Retinal Protein (To be submitted, 2019) J.F. Mao*, V. Aladin, X.S. Jin, A.J. Leeder, L.J. Brown, R.C.D. Brown, X. He, B. Corzilius and C. Glaubitz*, J. Am. Chem. Soc., Minor revision, (2019) X.S. Jin, W.J. Glover* and X. He*, TD-DFT (Submitted, 2019) Y. Wang, P. Verma, L.J. Zhang, Y.Q. Li, Z.H. Liu, D.G. Truhlar* and X. He*, (Submitted, 2019) W.Z. Cao, D.J. Mei*, Y. Yang, Y.W. Wu, L.Y. Zhang, Y.D. Wu, X. He, Z.S. Lin,* and F.Q. Huang*, From CuFeS2 to Ba6Cu2FeGe4S16: Rational Band Gap Engineering Achieves Large Second-Harmonic-Generation Together with High Laser Damage Threshold. Chem. Comm., In press, (2019) X.S. Jin and X. He*, Calculation of Biomolecular Nuclear Magnetic Resonance Chemical Shift Based on the Fragmentation Quantum Chemical Method. Journal of Technology, 19, 2096 (2019) Y.W. Wu, H.Y. Mu, X.J. Cao* and X. He‍‍*, Polymer Supported Graphene-TiO2 Doped with Non-metallic Elements with Enhanced Photocatalytic Reaction under Visible Light. Journal of Materials Science, In press (2019)‍‍‍‍‍ H.Y. Luo, J.Y. Liu*, X. He* and J.J. Li*, Low-Temperature Polymorphic Transformation of β-Lactam Antibiotics. Crystals, 9, 460 (2019) P. Verma, B.G. Janesko*, Y. Wang, X. He, G. Scalmani, M.J. Frisch and D.G. Truhlar*, M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. J. Chem. Theory Comput., 15, 4804 (2019) (Cover article) J.F. Liu, H.T. Sun, W.J. Glover and X. He*, Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method. J. Phys. Chem. A, 123, 5407 (2019) X. Hao#, J.F. Liu#, H.Y. Luo, Y.Q. Han, W.X. Hu, J.Y. Liu*, J.J. Li* and X. He*, Crystal Structure Optimization and Gibbs Free Energy Comparison of Five Sulfathiazole Polymorphs by the Embedded Fragment QM Method at the DFT Level. Crystals, 9, 256 (2019) Q.N. Lu#, X. He#, W.X. Hu, X.J. Chen* and J.F. Liu*, Stability, Vibrations, and Diffusion of Hydrogen Gas in Clathrate Hydrates: Insights from Ab Initio Calculations on Condensed-Phase Crystalline Structures. J. Phys. Chem. C, 123, 12052 (2019) Y.Q. Han#, J.F. Liu#, L. Huang, X. He* and J.J. Li*, Accurate Prediction of Solid Carbon Dioxide Phase Diagram at High Pressures from First Principles, NPJ Quantum Materials, 4, 10 (2019) H.Y. Luo, X. Hao, Y.Q. Gong, J.H. Zhou, X. He* and J.J. Li*, Rational Crystal Polymorph Design of Olanzapine, Cryst. Growth. Des., 19, 2388 (2019) P. Verma*, Y. Wang, S. Ghosh, X. He* and D.G. Truhlar*, Revised M11 Exchange–Correlation Functional for Electronic Excitation Energies and Ground–State Properties. J. Phys. Chem. A, 123, 2966 (2019) L.Y. Zhang, D.J. Mei*, Y.W. Wu, C.F. Shen W.X. Hu, L.J. Zhang, J.J. Li, Y.D. Wu and X. He, Syntheses, structures, optical properties, and electronic structures of Ba6Cu2GSn4S16 (G = Fe, Ni) and Sr6D2FeSn4S16 (D = Cu, Ag). J. Solid State Chem., 272, 69 (2019) M.Y. Xu, X. He, T. Zhu* and J.Z.H. Zhang*, A Fragment Quantum Mechanical Method for Metalloproteins. J. Chem. Theory Comput., 15, 1430 (2019) J.F. Liu, J.Z.H. Zhang* and X. He*, Probing the Ion-Specific Effects at the Water/Air Interface and Water-Mediated Ion Pairing in Sodium Halide Solution with Ab initio Molecular Dynamics. J. Phys. Chem. B 122, 10202 (2018) X.W. Wang and X. He‍‍‍‍‍‍‍‍*, An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase. Molecules, 23, 2410 (2018) Y. Wang#, P. Verma#, X.S. Jin, D.G. Truhlar* and X. He*, Revised M06 Density Functional for Main-Group and Transition- Metal Chemistry. Proc. Natl. Acad. Sci. U.S.A., 115, 10257 (2018)