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Guishan Zheng, Ph.D.

Affiliations: 
Emory University, Atlanta, GA 
Area:
Theoretical Chemistry
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"Guishan Zheng"
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Keiji Morokuma grad student 2006 Emory
 (Quantum mechanical molecular dynamics study of carbon nano-cluster formation and parameterization of the density-functional based tight -binding method.)

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Publications

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Zheng G, Schaefer M, Karplus M. (2013) Hemoglobin Bohr effects: atomic origin of the histidine residue contributions. Biochemistry. 52: 8539-55
Trani F, Scalmani G, Zheng G, et al. (2011) Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States. Journal of Chemical Theory and Computation. 7: 3304-13
Zheng G, Niklasson AM, Karplus M. (2011) Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method. The Journal of Chemical Physics. 135: 044122
Lundberg M, Sasakura Y, Zheng G, et al. (2010) Case studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for enzymes and enzyme mimics Journal of Chemical Theory and Computation. 6: 1413-1427
Niklasson AM, Steneteg P, Odell A, et al. (2009) Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation. The Journal of Chemical Physics. 130: 214109
Frisch M, Scalmani G, Vreven T, et al. (2009) Analytic second derivatives for semiempirical models based on MNDO Molecular Physics. 107: 881-887
Zheng G, Lundberg M, Jakowski J, et al. (2009) Implementation and benchmark tests of the DFTB method and its application in the ONIOM method International Journal of Quantum Chemistry. 109: 1841-1854
Wang Z, Irle S, Zheng G, et al. (2008) Analysis of the Relationship between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes The Journal of Physical Chemistry C. 112: 12697-12705
Zheng G, Witek HA, Bobadova-Parvanova P, et al. (2007) Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method:  Sc, Ti, Fe, Co, and Ni. Journal of Chemical Theory and Computation. 3: 1349-67
Zheng G, Wang Z, Irle S, et al. (2007) Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes. Journal of Nanoscience and Nanotechnology. 7: 1662-9
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