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Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations

Crystalline Ni₃C as both carbon source and catalyst for graphene nucleation: a QM/MD study

Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules

Quantum chemical simulation of carbon nanotube nucleation on Al₂O₃ catalysts via CH₄ chemical vapor deposition

The ONIOM method and its applications

Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations

Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations

Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates

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