stephan-irle documents

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