Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra. Grimme, S., Bannwarth, C., Dohm, S., Hansen, A., Pisarek, J., Pracht, P., Seibert, J., & Neese, F. Angewandte Chemie, International Edition, 56(46):14763–14769, 2017. Paper doi bibtex @article{grimme_fully_2017,
title = {Fully {Automated} {Quantum}-{Chemistry}-{Based} {Computation} of {Spin}–{Spin}-{Coupled} {Nuclear} {Magnetic} {Resonance} {Spectra}},
volume = {56},
issn = {1521-3773},
url = {http://dx.doi.org/10.1002/anie.201708266},
doi = {10.1002/anie.201708266},
number = {46},
journal = {Angewandte Chemie, International Edition},
author = {Grimme, Stefan and Bannwarth, Christoph and Dohm, Sebastian and Hansen, Andreas and Pisarek, Jana and Pracht, Philipp and Seibert, Jakob and Neese, Frank},
year = {2017},
keywords = {NMR spectroscopy, conformational analysis, density functional calculations, quantum chemistry, tight-binding method},
pages = {14763--14769},
}
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