The C60 Formation Puzzle “Solved”:  QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism von Irle, Stephan, Zheng, Guishan, Wang, Zhi, Morokuma, Keiji

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Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States von Trani, Fabio, Scalmani, Giovanni, Zheng, Guishan, Carnimeo, Ivan, Frisch, Michael J, Barone, Vincenzo

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Hemoglobin Bohr Effects: Atomic Origin of the Histidine Residue Contributions von Zheng, Guishan, Schaefer, Michael, Karplus, Martin

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Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers von Zheng, Guishan, Irle, Stephan, Morokuma, Keiji

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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 von Zheng, Guishan, Witek, Henryk A, Bobadova-Parvanova, Petia, Irle, Stephan, Musaev, Djamaladdin G, Prabhakar, Rajeev, Morokuma, Keiji, Lundberg, Marcus, Elstner, Marcus, Köhler, Christof, Frauenheim, Thomas

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Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics von Lundberg, Marcus, Sasakura, Yoko, Zheng, Guishan, Morokuma, Keiji

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Implementation and benchmark tests of the DFTB method and its application in the ONIOM method von Zheng, Guishan, Lundberg, Marcus, Jakowski, Jacek, Vreven, Thom, Frisch, Michael J., Morokuma, Keiji

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Origin of the Linear Relationship between CH2/NH/O−SWNT Reaction Energies and Sidewall Curvature: Armchair Nanotubes von Zheng, Guishan, Wang, Zhi, Irle, Stephan, Morokuma, Keiji

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Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition:  Quantum Chemical Molecular Dynamics Simulations von Wang, Zhi, Irle, Stephan, Zheng, Guishan, Kusunoki, Michiko, Morokuma, Keiji

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The C 60 Formation Puzzle “Solved”: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism von Irle, Stephan, Zheng, Guishan, Wang, Zhi, Morokuma, Keiji

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Formation of Fullerene Molecules from Carbon Nanotubes:  A Quantum Chemical Molecular Dynamics Study von Irle, Stephan, Zheng, Guishan, Elstner, Marcus, Morokuma, Keiji

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Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method von Zheng, Guishan, Niklasson, Anders M. N., Karplus, Martin

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Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C 20–C 86 fullerene isomers von Zheng, Guishan, Irle, Stephan, Morokuma, Keiji

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Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics von Zheng, Guishan, Irle, Stephan, Morokuma, Keiji

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Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation von Niklasson, Anders M N, Steneteg, Peter, Odell, Anders, Bock, Nicolas, Challacombe, Matt, Tymczak, C J, Holmström, Erik, Zheng, Guishan, Weber, Valery

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Dispersion of NiO Supported on γ-Al2O3 and TiO2/γ-Al2O3 Supports von Wang, Jun, Dong, Lin, Hu, Yuhai, Zheng, Guishan, Hu, Zheng, Chen, Yi

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From C2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics von Irle, Stephan, Zheng, Guishan, Elstner, Marcus, Morokuma, Keiji

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Process Mineralogy and Flotation Kinetic of a Copper Oxide Ore during Sulfuration Flotation von Xiong, Kun, Zheng, Gui Shan

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Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface von Irle, Stephan, Wang, Zhi, Zheng, Guishan, Morokuma, Keiji, Kusunoki, Michiko

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From C 2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics von Irle, Stephan, Zheng, Guishan, Elstner, Marcus, Morokuma, Keiji

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