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Structural, Optical, and Magnetic Properties of Ultramarine Pigments: A DFT Insight

Journal of physical chemistry. C, 2018-12, Vol.122 (51), p.29338-29349

Rejmak, Paweł

2018

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Computational refinement of the puzzling red tetrasulfur chromophore in ultramarine pigments

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (39), p.22684-22698

Rejmak, Pawe

2020

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Structure and anticancer activity of Cu(II) complexes with (bromophenyl)thiourea moiety attached to the polycyclic imide

Journal of inorganic biochemistry, 2020-11, Vol.212, p.111234-111234, Article 111234

2020

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Identity of two types of strong Brønsted acid sites in mazzite revealed by CO probe: IR study and periodic DFT modeling

International journal of quantum chemistry, 2019-05, Vol.119 (9), p.n/a

2019

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Fine speciation of active sites in zeolites by a CO probe: Dynamics and IR frequencies

International journal of quantum chemistry, 2018-08, Vol.118 (16), p.n/a

2018

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Structure, Atomistic Simulations, and Phase Transition of Stoichiometric Yeelimite

Chemistry of materials, 2013-05, Vol.25 (9), p.1680-1687

2013

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The Co(II), Ni(II) and Cu(II) complexes with herbicide 2,4-dichlorophenoxyacetic acid – Synthesis and structural studies

Chemical physics letters, 2017-01, Vol.667, p.192-198

2017

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Synthesis, structural studies and biological activity of novel Cu(II) complexes with thiourea derivatives of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Journal of inorganic biochemistry, 2017-11, Vol.176, p.8-16

2017

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Synthesis, structural and antimicrobial studies of type II topoisomerase-targeted copper(II) complexes of 1,3-disubstituted thiourea ligands

Journal of inorganic biochemistry, 2018-05, Vol.182, p.61-70

2018

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How can [Mo IV (CN) 6 ] 2− , an apparently octahedral (d) 2 complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14890-14902

2015

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Synthesis, structural studies and biological activity of new Cu(II) complexes with acetyl derivatives of 7-hydroxy-4-methylcoumarin

Journal of inorganic biochemistry, 2015-04, Vol.145, p.94-100

2015

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Coordination environment of new Co(II), Ni(II) and Cu(II) complexes with 4-bromophenoxyacetic acid: Structural, spectroscopic and theoretical studies

Polyhedron, 2017-09, Vol.133, p.54-62

2017

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Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1511

2021

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Electronic view on ethene adsorption in Cu(I) exchanged zeolites

Physical chemistry chemical physics : PCCP, 2010-03, Vol.12 (10), p.2321-2330

2010

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29Si Chemical Shift Anisotropies in Hydrated Calcium Silicates: A Computational Study

Journal of physical chemistry. C, 2013-04, Vol.117 (16), p.8374-8380

2013

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Synthesis, Structural Characterization and Biological Activity Evaluation of Novel Cu(II) Complexes with 3-(trifluoromethyl)phenylthiourea Derivatives

International journal of molecular sciences, 2022-12, Vol.23 (24), p.15694

2022

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Cobalt cationic sites in ferrierites: QM/MM modeling

Catalysis today, 2008-09, Vol.137 (2), p.493-497

2008

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First-Principles Calculations on Polymorphs of Dicalcium SilicateBelite, a Main Component of Portland Cement

Journal of physical chemistry. C, 2019-03, Vol.123 (11), p.6768-6777

2019

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Local atomic order of the amorphous TaO x thin films in relation to their chemical resistivity

RSC advances, 2019-10, Vol.9 (61), p.35727-35734

2019

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Water/methanol solutions characterized by liquid μ-jet XPS and DFT—The methanol hydration case

Journal of molecular liquids, 2020-02, Vol.300, p.112258, Article 112258

2020

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Novel Ba(II) and Pb(II) coordination polymers based on citric acid: Synthesis, crystal structure and DFT studies

Polyhedron, 2017-08, Vol.132, p.1-11

2017

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How can [Mo super(IV)(CN) sub(6)] super(2-), an apparently octahedral (d) super(2) complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (22), p.14890-14902

2015

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Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide

Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (40), p.5446-5456

2007

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Local atomic order of the amorphous TaOx thin films in relation to their chemical resistivity

RSC advances, 2019-11, Vol.9 (61), p.35727-35734

2019

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29 Si Chemical Shift Anisotropies in Hydrated Calcium Silicates: A Computational Study

Journal of physical chemistry. C, 2013-04, Vol.117 (16), p.8374-8380

2013

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Structural, Optical, and Magnetic Properties of Ultramarine Pigments: A DFT Insight

Computational refinement of the puzzling red tetrasulfur chromophore in ultramarine pigments

Structure and anticancer activity of Cu(II) complexes with (bromophenyl)thiourea moiety attached to the polycyclic imide

Identity of two types of strong Brønsted acid sites in mazzite revealed by CO probe: IR study and periodic DFT modeling

Fine speciation of active sites in zeolites by a CO probe: Dynamics and IR frequencies

Structure, Atomistic Simulations, and Phase Transition of Stoichiometric Yeelimite

The Co(II), Ni(II) and Cu(II) complexes with herbicide 2,4-dichlorophenoxyacetic acid – Synthesis and structural studies

Synthesis, structural studies and biological activity of novel Cu(II) complexes with thiourea derivatives of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Synthesis, structural and antimicrobial studies of type II topoisomerase-targeted copper(II) complexes of 1,3-disubstituted thiourea ligands

How can [Mo IV (CN) 6 ] 2− , an apparently octahedral (d) 2 complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements

Synthesis, structural studies and biological activity of new Cu(II) complexes with acetyl derivatives of 7-hydroxy-4-methylcoumarin

Coordination environment of new Co(II), Ni(II) and Cu(II) complexes with 4-bromophenoxyacetic acid: Structural, spectroscopic and theoretical studies

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Electronic view on ethene adsorption in Cu(I) exchanged zeolites

29Si Chemical Shift Anisotropies in Hydrated Calcium Silicates: A Computational Study

Synthesis, Structural Characterization and Biological Activity Evaluation of Novel Cu(II) Complexes with 3-(trifluoromethyl)phenylthiourea Derivatives

Cobalt cationic sites in ferrierites: QM/MM modeling

First-Principles Calculations on Polymorphs of Dicalcium SilicateBelite, a Main Component of Portland Cement

Local atomic order of the amorphous TaO x thin films in relation to their chemical resistivity

Water/methanol solutions characterized by liquid μ-jet XPS and DFT—The methanol hydration case

Novel Ba(II) and Pb(II) coordination polymers based on citric acid: Synthesis, crystal structure and DFT studies

How can [Mo super(IV)(CN) sub(6)] super(2-), an apparently octahedral (d) super(2) complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements

Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide

Local atomic order of the amorphous TaOx thin films in relation to their chemical resistivity

29 Si Chemical Shift Anisotropies in Hydrated Calcium Silicates: A Computational Study

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