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The top documents of stephan-irle
Quantum Chemistry of Complex Systems
408 views
QM/MD Simulation of SWNT Nucleation on Transition-Metal Carbide Nanoparticles
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Haeckelite and Graphene Formation on a Metal Surface: Evidence for a Phase Transition at the Edge of Criticality
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What can we learn from molecular dynamics simulations of carbon nanotube and graphene growth?
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Density-Functional Tight-Binding (DFTB) as fast approximate DFT method - An introduction
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Origin of the Size-Dependent Fluorescence Blueshift in [n]Cycloparaphenylenes
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Recent developments for the quantum chemical investigation of molecular systems with high structural complexity
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SWCNT Growth from Chiral and Achiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Local Growth Rates
352 views
Kinetic Stability Governs Relative Fullerene Isomer Abundance
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An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects
215 views