Guishan Zheng, Ph.D.
Affiliations: | Emory University, Atlanta, GA |
Area:
Theoretical ChemistryGoogle:
"Guishan Zheng"Mean distance: 8.65 | S | N | B | C | P |
Parents
Sign in to add mentorKeiji 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 |