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Insight into structural description of novel 1,4-Diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione: synthesis, NMR, IR, Raman, X-ray, Hirshfeld surface, DFT and docking on breast cancer resistance protein

Journal of molecular structure, 2022-01, Vol.1248, p.131435, Article 131435

2022

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Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II)

Maniukiewicz, Waldemar

2023

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SCXRD, DFT and molecular docking based structural analyses towards novel 3-piperazin-1-yl-benzo[d]isothiazole and 3-piperidin-4-yl-benzo[d]isoxazoles appended to quinoline as pharmacological agents

Journal of molecular structure, 2022-01, Vol.1248, p.131442, Article 131442

2022

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Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2

Journal of molecular structure, 2023-12, Vol.1293, p.136314, Article 136314

2023

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Pd-PEPPSI catalysts bearing N-heterocyclic carbene ligands derived from caffeine and theophylline for Mizoroki–Heck and C(sp2)–H arylation reactions

Journal of organometallic chemistry, 2024-01, Vol.1003, p.122928, Article 122928

2024

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Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-di-methyl-phen-yl)-5-(4-nitro-phen-yl)-2H-1,2,3-triazole

Acta crystallographica. Section E, Crystallographic communications, 2023-10, Vol.79 (Pt 10), p.905-909

2023

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Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate

Acta crystallographica. Section E, Crystallographic communications, 2020-07, Vol.76 (7), p.1126-1130

2020

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Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1 Z ,3 E )-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate

Acta crystallographica. Section E, Crystallographic communications, 2024-05, Vol.80 (5), p.495-500

2024

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Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetramethylethylenediamine ligands

Acta crystallographica. Section E, Crystallographic communications, 2020-07, Vol.76 (7), p.1038-1041

2020

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Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Colloids and surfaces. A, Physicochemical and engineering aspects, 2022-04, Vol.638, p.128311, Article 128311

2022

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Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[( E )-(4-chlorophenyl)diazenyl]ethenyl}- N , N -dimethylaniline

Acta crystallographica. Section E, Crystallographic communications, 2020-07, Vol.76 (7), p.1033-1037

2020

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Crystal structures and Hirshfeld surface analyses of 6,8-dimethoxy-3-methyl-1H-isochromen-1-one and 5-bromo-6,8-dimethoxy-3-methyl-1H-isochromen-1-one chloroform monosolvate

Acta crystallographica. Section E, Crystallographic communications, 2020-07, Vol.76 (7), p.1107-1112

2020

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Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations

Chemical physics letters, 2024-12, Vol.857, p.141725, Article 141725

2024

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2D isostructural Ln(III)-based coordination polymer derived from Imidazole carboxylic acid: Synthesis, structure and magnetic behavior

Journal of molecular structure, 2023-06, Vol.1282, p.135220, Article 135220

2023

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Synthesis, crystal structure and catalytic activity of the new hybrid phosphate (C4H12N2)[Co(H2O)6](HPO4)2

Journal of molecular structure, 2022-10, Vol.1265, p.133296, Article 133296

2022

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Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

Acta crystallographica. Section E, Crystallographic communications, 2019-03, Vol.75 (3), p.308-318

2019

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Quantitative analysis of weak non-covalent interactions in ( Z )-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis

Acta crystallographica. Section E, Crystallographic communications, 2019-04, Vol.75 (4), p.499-505

2019

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Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties, Hirshfeld surface, and molecular docking interactions with 2NZT and 2I1V proteins

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2025-02, Vol.327, p.125349, Article 125349

2025

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CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

Journal of applied crystallography, 2021-06, Vol.54 (3), p.1006-1011

2021

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Exploration of adsorption mechanism of 2-phosphonobutane-1,2,4-tricarboxylic acid onto kaolinite and montmorillonite via batch experiment and theoretical studies

Journal of hazardous materials, 2021-02, Vol.403, p.123810-123810, Article 123810

2021

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A highly sensitive and selective fluorescent “off-on-off” relay chemosensor based on a new bis(salamo)-type tetraoxime for detecting Zn2+ and CN

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2019-11, Vol.222, p.117209, Article 117209

2019

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Crystal structure and Hirshfeld surface analysis of rac -2-[2-(4-chlorophenyl)-3,4-dihydro-2 H -1-benzopyran-4-ylidene]hydrazine-1-carbothioamide

Acta crystallographica. Section E, Crystallographic communications, 2019-05, Vol.75 (5), p.707-710

2019

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A novel phosphate-based metal-organic framework: Synthesis and comprehensive structural characterization

Materials research bulletin, 2025-02, Vol.182, p.113165, Article 113165

2025

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Synthesis, structural, molecular docking and spectroscopic studies of (E)-N'-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide

Journal of molecular structure, 2021-02, Vol.1225, p.129072, Article 129072

2021

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A 3D rare cubane-like tetramer Cu(II)-based MOF with 4-fold dia topology as an efficient photocatalyst for dye degradation

Colloids and surfaces. A, Physicochemical and engineering aspects, 2023-01, Vol.656, p.130475, Article 130475

2023

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Insight into structural description of novel 1,4-Diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione: synthesis, NMR, IR, Raman, X-ray, Hirshfeld surface, DFT and docking on breast cancer resistance protein

Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II)

SCXRD, DFT and molecular docking based structural analyses towards novel 3-piperazin-1-yl-benzo[d]isothiazole and 3-piperidin-4-yl-benzo[d]isoxazoles appended to quinoline as pharmacological agents

Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2

Pd-PEPPSI catalysts bearing N-heterocyclic carbene ligands derived from caffeine and theophylline for Mizoroki–Heck and C(sp2)–H arylation reactions

Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-di-methyl-phen-yl)-5-(4-nitro-phen-yl)-2H-1,2,3-triazole

Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate

Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1 Z ,3 E )-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate

Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetramethylethylenediamine ligands

Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[( E )-(4-chlorophenyl)diazenyl]ethenyl}- N , N -dimethylaniline

Crystal structures and Hirshfeld surface analyses of 6,8-dimethoxy-3-methyl-1H-isochromen-1-one and 5-bromo-6,8-dimethoxy-3-methyl-1H-isochromen-1-one chloroform monosolvate

Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations

2D isostructural Ln(III)-based coordination polymer derived from Imidazole carboxylic acid: Synthesis, structure and magnetic behavior

Synthesis, crystal structure and catalytic activity of the new hybrid phosphate (C4H12N2)[Co(H2O)6](HPO4)2

Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

Quantitative analysis of weak non-covalent interactions in ( Z )-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis

Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties, Hirshfeld surface, and molecular docking interactions with 2NZT and 2I1V proteins

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

Exploration of adsorption mechanism of 2-phosphonobutane-1,2,4-tricarboxylic acid onto kaolinite and montmorillonite via batch experiment and theoretical studies

A highly sensitive and selective fluorescent “off-on-off” relay chemosensor based on a new bis(salamo)-type tetraoxime for detecting Zn2+ and CN

Crystal structure and Hirshfeld surface analysis of rac -2-[2-(4-chlorophenyl)-3,4-dihydro-2 H -1-benzopyran-4-ylidene]hydrazine-1-carbothioamide

A novel phosphate-based metal-organic framework: Synthesis and comprehensive structural characterization

Synthesis, structural, molecular docking and spectroscopic studies of (E)-N'-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide

A 3D rare cubane-like tetramer Cu(II)-based MOF with 4-fold dia topology as an efficient photocatalyst for dye degradation

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