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The Journal of Physical Chemistry Letters|August 22, 2015
Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches against Coupled Cluster MethodsKarolina Kwapien, Simone Piccinin, Stefano FabrisChemistry (Weinheim an Der Bergstrasse, Germany)|February 27, 2010
Preferential activation of primary C-H bonds in the reactions of small alkanes with the diatomic MgO(+*) cationDetlef Schröder, Jana Roithová, Esmail Alikhani, et al.ACS Omega|August 8, 2022
Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug DesignKarolina Kwapien, Eva Nittinger, Jiazhen He, et al.Physical Chemistry Chemical Physics : PCCP|January 19, 2012
Structure determination of neutral MgO clusters--hexagonal nanotubes and cagesMarko Haertelt, André Fielicke, Gerard Meijer, et al.Journal of Computational Chemistry|November 10, 2020
Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1,2,4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QCKarolina Kwapien, Laurent Gavara, Jean-Denis Docquier, et al.Angewandte Chemie (International Ed. in English)|April 24, 2014
Sites for methane activation on lithium-doped magnesium oxide surfacesKarolina Kwapien, Joachim Paier, Joachim Sauer, et al.Journal of Computational Chemistry|May 31, 2017
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributionsLéa El Khoury, Sehr Naseem-Khan, Karolina Kwapien, et al.The Journal of Physical Chemistry. B|June 3, 2017
Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum ChemistryKarolina Kwapien, Mirna Damergi, Serge Nader, et al.Chemical Science|April 30, 2026
Regioselective synthesis of aza-saccharins via anionic [1,4] Fries-type rearrangement of aryl sulfonimidoyl fluoridesMario Leypold, Lorenzo Poli, Max Earl, et al.Chemical Science|May 29, 2026
Correction: Regioselective synthesis of aza-saccharins via anionic [1,4] Fries-type rearrangement of aryl sulfonimidoyl fluoridesMario Leypold, Lorenzo Poli, Max Earl, et al.Pageof 2