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Design and Performance Analysis of a Constellation of Nanosatellites to Monitor Water Quality in the Southern Catchment of the Baltic Sea

Sensors (Basel, Switzerland), 2023-07, Vol.23 (13), p.6192

2023

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Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces

Angewandte Chemie (International ed.), 2014-08, Vol.53 (33), p.8774-8778

International ed. in English, 2014

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Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

Physical chemistry chemical physics : PCCP, 2012-02, Vol.14 (8), p.2849-2856

2012

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

The journal of physical chemistry letters, 2013-12, Vol.4 (24), p.4223-4230

2013

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Structures of the Ordered Water Monolayer on MgO(001)

Journal of physical chemistry. C, 2011-04, Vol.115 (14), p.6764-6774

2011

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

ACS omega, 2022-08, Vol.7 (30), p.26573-26581

2022

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Structural Diversity and Flexibility of MgO Gas-Phase Clusters

Angewandte Chemie (International ed.), 2011-02, Vol.50 (7), p.1716-1719

International ed. in English, 2011

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

European journal of medicinal chemistry, 2020-12, Vol.208, p.112720-112720, Article 112720

2020

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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

Journal of computational chemistry, 2021-01, Vol.42 (2), p.86-106

2021

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Preferential Activation of Primary CH Bonds in the Reactions of Small Alkanes with the Diatomic MgO+. Cation

Chemistry : a European journal, 2010-04, Vol.16 (13), p.4110-4119

2010

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

ChemCatChem, 2010-07, Vol.2 (7), p.819-826

2010

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Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions: Importance of Explicit Smeared Lone-Pairs in Anisotropic Polarizable Molecular Mechanics

Journal of computational chemistry, 2017-08, Vol.38 (22), p.1897-1920

2017

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

Journal of computational chemistry, 2017-08, Vol.38 (22), p.1897-1920

2017

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

Journal of computational chemistry, 2017, Vol.121, p.3997-1920

2017

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Thickness-Dependent Hydroxylation of MgO(001) Thin Films

Journal of physical chemistry. C, 2010-10, Vol.114 (42), p.18207-18214

2010

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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

The journal of physical chemistry. B, 2017-07, Vol.121 (26), p.6295-6312

2017

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

International journal of quantum chemistry, 2008, Vol.108 (11), p.2016-2022

2008

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Zentren der Methanaktivierung auf Oberflächen von Lithium-dotiertem MgO

Angewandte Chemie, 2014-08, Vol.126 (33), p.8919-8923

2014

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Preferential Activation of Primary CH Bonds in the Reactions of Small Alkanes with the Diatomic MgO+. Cation

Chemistry : a European journal, 2010-04, Vol.16 (13), p.4110

2010

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Preferential Activation of Primary C--H Bonds in the Reactions of Small Alkanes with the Diatomic MgO super(+.) Cation

Chemistry : a European journal, 2010-04, Vol.16 (13), p.4110-4119

2010

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Structure determination of neutral MgO clustershexagonal nanotubes and cagesElectronic supplementary information (ESI) available: Calculated vertical ionization energies, cubic sub-structures for (MgO)15 and coordinates for all structures. See DOI: 10.1039/c2cp23432g

2012-02

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Reactions of H 2 , CH 4 , C 2 H 6 , and C 3 H 8 with [(MgO) n ] + Clusters Studied by Density Functional Theory

ChemCatChem, 2010-07, Vol.2 (7), p.819-826

2010

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Strukturelle Vielfalt und Flexibilität von MgO-Clustern in der Gasphase

Angewandte Chemie, 2011-02, Vol.123 (7), p.1754-1757

2011

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Strukturelle Vielfalt und Flexibilität von MgO‐Clustern in der Gasphase

Angewandte Chemie, 2011-02, Vol.123 (7), p.1754-1757

2011

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Acitve sites for methane activation in mgo and li doped mgo

Kwapień, Karolina

2012

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Design and Performance Analysis of a Constellation of Nanosatellites to Monitor Water Quality in the Southern Catchment of the Baltic Sea

Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces

Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

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

Structures of the Ordered Water Monolayer on MgO(001)

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

Structural Diversity and Flexibility of MgO Gas-Phase Clusters

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

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

Preferential Activation of Primary CH Bonds in the Reactions of Small Alkanes with the Diatomic MgO+. Cation

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

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions: Importance of Explicit Smeared Lone-Pairs in Anisotropic Polarizable Molecular Mechanics

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

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

Thickness-Dependent Hydroxylation of MgO(001) Thin Films

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

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

Zentren der Methanaktivierung auf Oberflächen von Lithium-dotiertem MgO

Preferential Activation of Primary CH Bonds in the Reactions of Small Alkanes with the Diatomic MgO+. Cation

Preferential Activation of Primary C--H Bonds in the Reactions of Small Alkanes with the Diatomic MgO super(+.) Cation

Structure determination of neutral MgO clustershexagonal nanotubes and cagesElectronic supplementary information (ESI) available: Calculated vertical ionization energies, cubic sub-structures for (MgO)15 and coordinates for all structures. See DOI: 10.1039/c2cp23432g

Reactions of H 2 , CH 4 , C 2 H 6 , and C 3 H 8 with [(MgO) n ] + Clusters Studied by Density Functional Theory

Strukturelle Vielfalt und Flexibilität von MgO-Clustern in der Gasphase

Strukturelle Vielfalt und Flexibilität von MgO‐Clustern in der Gasphase

Acitve sites for methane activation in mgo and li doped mgo

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