-
Quantum simulations of radiation damage in a molecular polyethylene analog
An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and... -
Atomistic Modeling of the Electrical Conductivity of Single-Walled Carbon Nan...
A compressed directory containing the data and analysis scripts used generate the main figures in our publication. As described in our publication, the DFTB+NEGF approach is... -
Improving the silicon interactions of GFN-xTB
This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000... -
Data publication: Describing chain-like assembly of ethoxygroup-functionalize...
Bei diesem Datensatz handelt es sich um die Grundzustandsstruktur von PEEB auf Au(111) und die Inputdatei für DFTB+.
