Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra

@inproceedings{Grimme2017FullyAQ,
  title={Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra},
  author={Stefan Grimme and Christoph Bannwarth and Sebastian Dohm and Andreas Hansen and Jana Pisarek and Philipp Pracht and Jakob Seibert and Frank Neese},
  booktitle={Angewandte Chemie},
  year={2017}
}
We present a composite procedure for the quantum-chemical computation of spin-spin-coupled 1 H NMR spectra for general, flexible molecules in solution that 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, computation of the relative free energies… CONTINUE READING