• Citations Per Year
Learn More
We present a composite procedure for the quantum chemical computation of spin-spin coupled 1H-NMR spectra for general, flexible molecules in solution. It is based on four main steps, namely, conformer/rotamer ensemble (CRE) generation by the fast tight-binding method GFN-xTB and a newly developed search algorithm, relative free energy and NMR parameter(More)
We present an automated quantum chemical protocol for the determination of preferred protonation sites in organic and organometallic molecules containing up to a few hundred atoms. It is based on the Foster-Boys orbital localization method, whereby we automatically identify lone pairs and π orbitals as possible protonation sites. The method becomes(More)
  • 1