G. Zheng

发表

Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study

K. Morokuma, S. Irle, M. Elstner, 2003 .

Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface.

K. Morokuma, S. Irle, M. Kusunoki, 2006, The Journal of chemical physics.

Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition: Quantum Chemical Molecular Dynamics Simulations

K. Morokuma, S. Irle, G. Zheng, 2007 .

Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.

Nicolas Bock, Matt Challacombe, Peter Steneteg, 2009, The Journal of chemical physics.

Analytic second derivatives for semiempirical models based on MNDO

M. Frisch, T. Vreven, G. Scalmani, 2009 .

Dispersion of NiO Supported on γ-Al2O3 and TiO2/γ-Al2O3 Supports

Zheng Hu, Yuhai Hu, G. Zheng, 2001 .

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).

K. Morokuma, W. D. de Jong, S. Irle, 2006, The Journal of chemical physics.

THEORY–EXPERIMENT RELATIONSHIP OF THE "SHRINKING HOT GIANT" ROAD OF DYNAMIC FULLERENE SELF-ASSEMBLY IN HOT CARBON VAPOR

K. Morokuma, S. Irle, G. Zheng, 2007 .

Analysis of the Relationship between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes

K. Morokuma, S. Irle, G. Zheng, 2008 .

Spectroscopic study of ordered structures of atactic poly(methyl methacrylate) freeze-extracted from poly(ethylene glycol) solution

Yun Lu, G. Xue, G. Zheng, 2001 .

Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

Keiji Morokuma, Marcus Lundberg, Yoko Sasakura, 2010 .

Hemoglobin Bohr effects: atomic origin of the histidine residue contributions.

M. Karplus, M. Schaefer, G. Zheng, 2013, Biochemistry.

Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2009 .

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States.

V. Barone, M. Frisch, I. Carnimeo, 2011, Journal of chemical theory and computation.

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.

Thomas Frauenheim, Stephan Irle, Keiji Morokuma, 2007, Journal of chemical theory and computation.

Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method.

Martin Karplus, Anders M N Niklasson, M. Karplus, 2011, The Journal of chemical physics.

The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2006, The journal of physical chemistry. B.

Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2007, Journal of nanoscience and nanotechnology.

Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes†

Stephan Irle, Keiji Morokuma, Marcus Elstner, 2004 .

From C2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics

Stephan Irle, Keiji Morokuma, Marcus Elstner, 2003 .

High-temperature quantum chemical molecular dynamics simulations of carbon nanostructure self-assembly processes

K. Morokuma, S. Irle, M. Elstner, 2005 .

Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers

Stephan Irle, Keiji Morokuma, K. Morokuma, 2005 .

Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2005, The Journal of chemical physics.

Density functional study of the roles of chemical composition of di-transition-metal-substituted gamma-Keggin polyoxometalate anions.

K. Morokuma, Y. Geletii, D. Musaev, 2006, The journal of physical chemistry. B.