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The last 5 uploaded publications
Comparison of fully internally and strongly contracted multireference configuration interaction procedures
Kantharuban Sivalingam, Martin Krupička, Alexander A. Auer, Frank Neese (2016). Comparison of fully internally and strongly contracted multireference configuration interaction procedures. The Journal of Chemical Physics, 145(5), DOI: 10.1063/1.4959029.
Article169 days agoThe furan microsolvation blind challenge for quantum chemical methods: First steps
Hannes C. Gottschalk, Anja Poblotzki, Martin A. Suhm, Muneerah Mogren Al‐Mogren, Jens Antony, Alexander A. Auer, Leonardo Baptista, David M. Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry S. Firaha, Stefan Grimme, Andreas Hansen, Michael E. Harding, M. Hochlaf, Christof Holzer, Georg Jansen, Wim Klopper, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard, Halima Mouhib, Frank Neese, Max N. Pereira, Inga S. Ulusoy, Axel Wuttke, Ricardo A. Mata (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics, 148(1), DOI: 10.1063/1.5009011.
Article169 days agoA toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Martin Krupička, Kantharuban Sivalingam, Lee Huntington, Alexander A. Auer, Frank Neese (2017). A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. Journal of Computational Chemistry, 38(21), pp. 1853-1868, DOI: 10.1002/jcc.24833.
Article169 days agoMAXNET Energy – Focusing Research in Chemical Energy Conversion on the Electrocatlytic Oxygen Evolution
Alexander A. Auer, Sébastien Cap, Markus Antonietti, Serhiy Cherevko, Xiaohui Deng, Γεώργιος Παπακωνσταντίνου, Kai Sundmacher, Sebastian Brüller, Iryna Antonyshyn, Nikolaos Dimitratos, Robert J. Davis, K. H. Böhm, Nina Fechler, Simon J. Freakley, Yuri Grin, Brent Gunnoe, Hossein Haj‐Hariri, Graham J. Hutchings, Hai‐Wei Liang, Karl J. J. Mayrhofer, Kläus Müllen, Frank Neese, Chinmoy Ranjan, Meenakshisundaram Sankar, Robert Schlögl, Ferdi Schüth, Ioannis Spanos, Martin Stratmann, Harun Tüysüz, Tanja Vidaković‐Koch, Youngmi Yi, Giovanni ZangariMAXNET Energy – Focusing Research in Chemical Energy Conversion on the Electrocatlytic Oxygen Evolution. , DOI: https://doi.org/10.1515/energyo.0028.00079.
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