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The last 5 uploaded publications
The 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 agoThe first microsolvation step for furans: New experiments and benchmarking strategies
Hannes C. Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A. Obenchain, Cristóbal Pérez, 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, Małgorzata Krasowska, Leif C. Kröger, Kai Leonhard, Muneerah Mogren Al‐Mogren, Halima Mouhib, Frank Neese, Max N. Pereira, Muthuramalingam Prakash, Inga S. Ulusoy, Ricardo A. Mata, Martin A. Suhm, Melanie Schnell (2020). The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics, 152(16), DOI: 10.1063/5.0004465.
Article169 days agoBethe–Salpeter correlation energies of atoms and molecules
Christof Holzer, Xin Gui, Michael E. Harding, Kresse Georg, Trygve Helgaker, Wim Klopper (2018). Bethe–Salpeter correlation energies of atoms and molecules. The Journal of Chemical Physics, 149(14), DOI: 10.1063/1.5047030.
Article169 days agoApproaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods
Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Kresse Georg (2022). Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods. The Journal of Chemical Physics, 157(19), DOI: 10.1063/5.0124019.
Article169 days agoApproaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Kresse Georg (2022). Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods. arXiv (Cornell University), DOI: 10.48550/arxiv.2208.14726.
Preprint169 days ago