Dr. Shaohui Zheng

Bio - Research - Publications

Biographical sketch

Postdoctoral Fellow in Physical Chemistry, Feb. 2010-
Advisor: Eitan Geva and Barry Dunietz
University of Michigan
Ann Arbor, MI, USA

Postdoctoral Scholar, 2009 - Jan. 2010
Advisor: William H. Miller
University of California, Berkeley
Berkeley, CA

Ph.D. in Chemistry, 2009
Advisor: Jochen Autschbach
State University of New York at Buffalo
Buffalo, NY

Research interests

Density Functional Theory (DFT and TDDFT)
NMR and NQR property calculation
Semi-Classical Initial Value Representation (SC-IVR)
Molecular dynamics simulations (classical and quantum MD)

Publications

1. Shaohui Zheng and William H. Miller, "Linearized Semiclassical Initial
   Value Representation of Electronically Nonadiabatic Dynamics: Application
   to NO molecule scattering on the Golden surface" (in preparation).
2. Shaohui Zheng and Jochen Autschbach, "Modelings of Mercury-Ligand NMR
   spin-spin coupling calculations in solution: Molecular Dynamics study and
   Natural Bond Orbital Analysis" (submitted for publication).
3. Shaohui Zheng and Jochen Autschbach, "Scalar relativistic natural bond
   orbital analysis of Electrical Field Gradient and its application to 1, 2,
   3, 4, 5 and 6-coordinate complexes" (submitted for publication).
4. Andre Sutrisno, Andy Y.H. Lo, Joel A. Tang, Jason L. Dutton, Paul J.
   Ragogna, Shaohui Zheng, Jochen Autschbach and Robert W. Schurko,
   "Experimental and Theoretical Investigations of Selenium Chemical Shielding
   Tensors in Se-N Heterocycles" (submitted for publication).
5. Jochen Autschbach and Shaohui Zheng, "Relativistic computations of NMR
   parameters from first principles Theory and applications",
   A review paper, Accepted by Annu. Rep. NMR Spectrosc.
6. Aaron J. Rossini, Ryan W. Mills, Graham A. Briscoe, Erin L.
   Norton,Stephen J. Geier, Ivan Hung, Shaohui Zheng, Jochen Autschbach,and
   Robert W. Schurko, "Solid-State Chlorine NMR Studies of Early Transition Metal Organometallic
   Complexes", J. Am. Chem. Soc., 131, 3317\u20133330 (2009).
   
7. Jochen Autschbach and Shaohui Zheng, "Analyzing Pt chemical shifts
   calculated from relativistic density functional theory using localized
   orbitals: The role of Pt lone pairs",
   Magn. Reson. Chem., 46, S45 - S55 (2008).
8. Todd M. Alam, Jacalyn S. Clawson, François Bonhomme, Steven G. Thoma,
   Shaohui Zheng, and Jochen Autschbac, "Solid-state NMR, X-ray Diffraction
   and Ab Initio Studies into the Structure of Novel Tantalum Oxyfluoride
   Clusters", Chem. Mater., 20, 2205 (2008)
9. Ahmed M.A. Boshaala, Stephen J. Simpson, Jochen Autschbach, and Shaohui
   Zheng, "Synthesis and Characterisation of the Trihalophosphine Compounds of
   Ruthenium [RuX2(6-cymene)(PY3)] (X = Cl, Br, Y = F, Cl, Br) and the Related
   PF2(NMe2) and P(NMe2)3 Compounds; Multinuclear NMR Spectroscopy and the
   X-ray Single Crystal Structures of [RuBr2(6-cymene)(PF3)],
   [RuBr2(6-cymene)(PF2{NMe2})], and [RuI2(6-cymene)(P{NMe2}3)]",
       Inorg. Chem., 47, 9279 (2008).
10. Gerken, M.; Hazendonk, P.; Iuga, A.; Nieboer, J.; Tramsek, M.;
    Goreshnik, E.; Zemva, B.; Zheng, S.; and Autschbach, J., "Solid-State NMR
    Spectroscopic Study of Coordination Compounds of XeF2 with Metal Cations
    and the Crystal Structure of [Ba(XeF2)5][AsF6]2",
    Inorg. Chem, 46, 6069 (2007).
11. Autschbach, J. and Zheng, S., "Density functional computations of 99Ru
    chemical shifts: Relativistic effects, influence of the density functional, and
    study of solvent effects on fac-[Ru(CO)3I3]-"
    Magn. Reson. Chem., 44, 989 (2006).
    
12. Zhang, H., Zheng, S., Zhang, M., and Lin, S., "Application of the genetic
    selfadapting modeling in the QSAR analysis",
       ACTA SCIENTIARUM NATURALIUM UNIVERSITATIS NANK AIENSIS   
       (NATURAL SCIENCE EDITION), 36, 72 (2003).
13. Zheng, S.and Chen, Y., "Application of Encrypt Arithmetic to Cheminf.net",
    Computers and Applied Chemistry,19, 525 (2002).
14. Cheng, Y., Zhang, M. and Zheng, S., "Video Order Programme and Living
    broadcasting for remote classroom",
    Computers and Applied Chemistry, 19, 489 (2002).
    

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Copyright © 2010 Eitan Geva
Professor Eitan Geva, Department of Chemistry, University of Michigan
930 N. University, Ann Arbor MI, 48109-1055, U.S.A.
Phone: (734) 763-8012 (W), Fax: (734) 647-4865, E-mail: eitan@umich.edu