| Year |
Citation |
Score |
| 2013 |
Zheng G, Schaefer M, Karplus M. Hemoglobin Bohr effects: atomic origin of the histidine residue contributions. Biochemistry. 52: 8539-55. PMID 24224786 DOI: 10.1021/Bi401126Z |
0.449 |
|
| 2011 |
Trani F, Scalmani G, Zheng G, Carnimeo I, Frisch MJ, Barone V. Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States. Journal of Chemical Theory and Computation. 7: 3304-13. PMID 26598164 DOI: 10.1021/Ct200461Y |
0.324 |
|
| 2011 |
Zheng G, Niklasson AM, Karplus M. Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method. The Journal of Chemical Physics. 135: 044122. PMID 21806105 DOI: 10.1063/1.3605303 |
0.539 |
|
| 2010 |
Lundberg M, Sasakura Y, Zheng G, Morokuma K. 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. DOI: 10.1021/Ct100029P |
0.463 |
|
| 2009 |
Niklasson AM, Steneteg P, Odell A, Bock N, Challacombe M, Tymczak CJ, Holmström E, Zheng G, Weber V. Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation. The Journal of Chemical Physics. 130: 214109. PMID 19508058 DOI: 10.1063/1.3148075 |
0.318 |
|
| 2009 |
Frisch M, Scalmani G, Vreven T, Zheng G. Analytic second derivatives for semiempirical models based on MNDO Molecular Physics. 107: 881-887. DOI: 10.1080/00268970802676057 |
0.322 |
|
| 2009 |
Zheng G, Lundberg M, Jakowski J, Vreven T, Frisch MJ, Morokuma K. Implementation and benchmark tests of the DFTB method and its application in the ONIOM method International Journal of Quantum Chemistry. 109: 1841-1854. DOI: 10.1002/Qua.22002 |
0.482 |
|
| 2008 |
Wang Z, Irle S, Zheng G, Morokuma K. 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. DOI: 10.1021/Jp802964C |
0.624 |
|
| 2007 |
Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R, Morokuma K, Lundberg M, Elstner M, Köhler C, Frauenheim T. 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. PMID 26633208 DOI: 10.1021/Ct600312F |
0.687 |
|
| 2007 |
Zheng G, Wang Z, Irle S, Morokuma K. Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes. Journal of Nanoscience and Nanotechnology. 7: 1662-9. PMID 17450940 DOI: 10.1166/Jnn.2007.451 |
0.672 |
|
| 2007 |
IRLE S, ZHENG G, WANG Z, MOROKUMA K. THEORY–EXPERIMENT RELATIONSHIP OF THE "SHRINKING HOT GIANT" ROAD OF DYNAMIC FULLERENE SELF-ASSEMBLY IN HOT CARBON VAPOR Nano. 2: 21-30. DOI: 10.1142/S1793292007000362 |
0.692 |
|
| 2007 |
Wang Z, Irle S, Zheng G, Kusunoki M, Morokuma K. Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition: Quantum Chemical Molecular Dynamics Simulations The Journal of Physical Chemistry C. 111: 12960-12972. DOI: 10.1021/Jp072208D |
0.648 |
|
| 2006 |
Witek HA, Irle S, Zheng G, de Jong WA, Morokuma K. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70). The Journal of Chemical Physics. 125: 214706. PMID 17166039 DOI: 10.1063/1.2370877 |
0.715 |
|
| 2006 |
Zheng G, Wang Z, Irle S, Morokuma K. Origin of the linear relationship between CH2/NH/O-SWNT reaction energies and sidewall curvature: armchair nanotubes. Journal of the American Chemical Society. 128: 15117-26. PMID 17117863 DOI: 10.1021/Ja061306U |
0.634 |
|
| 2006 |
Irle S, Wang Z, Zheng G, Morokuma K, Kusunoki M. Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface. The Journal of Chemical Physics. 125: 44702. PMID 16942169 DOI: 10.1063/1.2212402 |
0.634 |
|
| 2006 |
Irle S, Zheng G, Wang Z, Morokuma K. The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism. The Journal of Physical Chemistry. B. 110: 14531-45. PMID 16869552 DOI: 10.1021/Jp061173Z |
0.684 |
|
| 2006 |
Zheng G, Irle S, Morokuma K. Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study. Journal of Nanoscience and Nanotechnology. 6: 1259-70. PMID 16792352 DOI: 10.1166/Jnn.2006.142 |
0.634 |
|
| 2006 |
Wang Y, Zheng G, Morokuma K, Geletii YV, Hill CL, Musaev DG. Density functional study of the roles of chemical composition of di-transition-metal-substituted gamma-Keggin polyoxometalate anions. The Journal of Physical Chemistry. B. 110: 5230-7. PMID 16539452 DOI: 10.1021/Jp0571978 |
0.457 |
|
| 2005 |
Zheng G, Irle S, Morokuma K. Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics. The Journal of Chemical Physics. 122: 14708. PMID 15638692 DOI: 10.1063/1.1825375 |
0.659 |
|
| 2005 |
Zheng G, Irle S, Morokuma K. Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers Chemical Physics Letters. 412: 210-216. DOI: 10.1016/J.Cplett.2005.06.105 |
0.616 |
|
| 2004 |
Zheng G, Irle S, Elstner M, Morokuma K. Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes† The Journal of Physical Chemistry A. 108: 3182-3194. DOI: 10.1021/Jp0373090 |
0.662 |
|
| 2003 |
Irle S, Zheng G, Elstner M, Morokuma K. From C2Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics Nano Letters. 3: 1657-1664. DOI: 10.1021/Nl034739T |
0.654 |
|
| 2003 |
Irle S, Zheng G, Elstner M, Morokuma K. Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study Nano Letters. 3: 465-470. DOI: 10.1021/Nl034023Y |
0.648 |
|
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