Karolina Kwapien

发表

Interaction of FeO+ cation with benzene, aniline, and 3-methylaniline: DFT study of oxygen insertion mechanism

Karolina Kwapien, E. Broclawik, 2008 .

Preferential activation of primary C-H bonds in the reactions of small alkanes with the diatomic MgO(+*) cation.

J. Sauer, D. Schröder, Karolina Kwapien, 2010, Chemistry.

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 Chemistry.

N. Gresh, J. Piquemal, Jean‐François Hernandez, 2017, The journal of physical chemistry. B.

Structural diversity and flexibility of MgO gas-phase clusters.

M. Sierka, J. Sauer, G. Meijer, 2011, Angewandte Chemie.

4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors.

J. Frère, K. Becker, M. Galleni, 2020, European journal of medicinal chemistry.

Structures of the Ordered Water Monolayer on MgO(001)

M. Sierka, H. Freund, J. Sauer, 2011 .

Sites for methane activation on lithium-doped magnesium oxide surfaces.

J. Paier, R. Schlögl, J. Sauer, 2014, Angewandte Chemie.

Active sites for methane activation in MgO and Li doped MgO

Karolina Kwapien, 2012 .

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 QC

Nohad Gresh, Jean-Denis Docquier, Karolina Kwapien, 2020, J. Comput. Chem..

Importance of explicit smeared lone‐pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange‐repulsion and charge transfer contributions

Nohad Gresh, Lea El-Khoury, Jean-Philip Piquemal, 2017, J. Comput. Chem..

Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches against Coupled Cluster Methods.

Karolina Kwapien, S. Fabris, S. Piccinin, 2013, The journal of physical chemistry letters.

Structure determination of neutral MgO clusters--hexagonal nanotubes and cages.

Joachim Sauer, Marek Sierka, Karolina Kwapien, 2012, Physical chemistry chemical physics : PCCP.

Reactions of H2, CH4, C2H6, and C3H8 with [(MgO)n]+ Clusters Studied by Density Functional Theory

M. Sierka, J. Sauer, Karolina Kwapien, 2010 .

Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design

C. Tyrchan, Jiazhen He, C. Margreitter, 2022, ACS omega.

Structure determination of neutral MgO clusters--hexagonal nanotubes and cages.

M. Sierka, J. Sauer, G. Meijer, 2012, Physical Chemistry, Chemical Physics - PCCP.