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Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra
Stefan Grimme, Christoph Bannwarth, Sebastian Dohm, Andreas Hansen, Jana Pisarek, Philipp Pracht, Jakob Seibert, Frank Neese (2017). Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra. Angewandte Chemie International Edition, 56(46), pp. 14763-14769, DOI: 10.1002/anie.201708266.
Article169 days agoEffect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes
Wolfram Ratzke, Lisa Schmitt, Hideto Matsuoka, Christoph Bannwarth, Marius Retegan, Sebastian Bange, Philippe Klemm, Frank Neese, Stefan Grimme, Olav Schiemann, John M. Lupton, Sigurd Höger (2016). Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes. The Journal of Physical Chemistry Letters, 7(22), pp. 4802-4808, DOI: 10.1021/acs.jpclett.6b01907.
Article169 days agoVollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren
Stefan Grimme, Christoph Bannwarth, Sebastian Dohm, Andreas Hansen, Jana Pisarek, Philipp Pracht, Jakob Seibert, Frank Neese (2017). Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren. Angewandte Chemie, 129(46), pp. 14958-14964, DOI: 10.1002/ange.201708266.
Article169 days ago