UB Paderborn / Katalog / Suche / in CDI

Crystal structure, optical characterization, conduction and relaxation mechanisms of a new hybrid compound (C 6 H 9 N 2 ) 2 [Sb 2 Cl 8 ]

RSC advances, 2024-01, Vol.14 (5), p.3588-3598

2024

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Crystal structure and optical characterization of a new hybrid compound, C6H9N2FeCl4, with large dielectric constants for field-effect transistors

RSC advances, 2023-04, Vol.13 (19), p.12844-12862

2023

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Spectroscopic characterization, host-guest charge transfer, Hirshfeld surfaces, AIM-RDG and ELF study of adsorption and chemical sensing of heavy metals with new derivative of Calix [4]quinone: A DFT-D3 computation

Materials chemistry and physics, 2022-02, Vol.278, p.125555, Article 125555

2022

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Crystal structure and optical characterization of a new hybrid compound, C 6 H 9 N 2 FeCl 4 , with large dielectric constants for field-effect transistors

RSC advances, 2023-04, Vol.13 (19), p.12844-12862

2023

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Modeling of carbon nanospheres poly (9-vinylcarbazole) composites interaction: effect of diameter, distance and CNSs number

Theoretical chemistry accounts, 2020-07, Vol.139 (7), Article 104

2020

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Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2022-01, Vol.264, p.120242, Article 120242

2022

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DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion

Heliyon, 2019-11, Vol.5 (11), p.e02822-e02822, Article e02822

2019

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Spectroscopic and molecular structure investigation of 2-furanacrylic acid monomer and dimer using HF and DFT methods

Journal of molecular structure, 2014-02, Vol.1059, p.132-143

2014

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Physicochemical properties of the three-cavity form of calix[n = 4, 6, 8]aren molecules: DFT investigation

Theoretical chemistry accounts, 2019-04, Vol.138 (4), p.1-12, Article 58

2019

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A theoretical study of the global and local electrophilicity, nucleophilicity, polarizability and QTAIM theory for calix[4]arene-gas interaction

Heliyon, 2020-07, Vol.6 (7), p.e04554-e04554, Article e04554

2020

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Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

Heliyon, 2022-12, Vol.8 (12), p.e12387-e12387, Article e12387

2022

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Ab initio study of Ba+Arn (n = 1-4) clusters: spectroscopic constants and vibrational energy levels

Molecular physics, 2016-01, Vol.114 (1), p.118-127

2016

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Structural and spectroscopic investigation of the N-methylformamide-water (NMF...3H sub(2)O) complex

Molecular physics, 2015-01, Vol.113 (2), p.149-159

2015

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Structural and spectroscopic investigation of the N-methylformamide-water (NMF···3H2O) complex

Molecular physics, 2015-01, Vol.113 (2), p.149-159

2015

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Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation

Journal of molecular modeling, 2021, Vol.27 (1), p.16-16, Article 16

2021

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Ab initio study of spectroscopic properties of the calcium hydride molecular ion

The European physical journal. D, Atomic, molecular, and optical physics, 2011-09, Vol.64 (1), p.5-19

2011

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Molecular structure and vibrational spectroscopic studies on 2-furanacetic acid monomer and dimer

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-02, Vol.136, p.579-593

2015

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Crystal structure and theoretical studies on quinoline phosphate

Journal of molecular structure, 2017-12, Vol.1150, p.127-134

2017

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Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

Journal of molecular structure, 2017-02, Vol.1130, p.659-668

2017

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Preparation, Characterizations and Theoretical Calculations of a Mg(II) Porphyrin Complex with Axial O-bonded 4-Pyrrolidinopyridine

Journal of molecular structure, 2023-12, Vol.1294, p.136484, Article 136484

2023

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Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid

Journal of molecular structure, 2017-05, Vol.1135, p.209-221

2017

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Synthesis and characterization of a new cyanato-N cadmium(II) Meso-arylporphyrin complex by X-ray diffraction analysis, IR, UV/vis, 1H MNR spectroscopies and TDDFT calculations, optical and electrical properties

Journal of molecular structure, 2023-09, Vol.1287, p.135559, Article 135559

2023

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Crystal structure, optical characterization, conduction and relaxation mechanisms of a new hybrid compound (CHN)[SbCl]

RSC advances, 2024-01, Vol.14 (5), p.3588-3598

2024

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Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis

Materials chemistry and physics, 2023-11, Vol.309, p.128364, Article 128364

2023

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In silico exploration of O-H…X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model

Journal of molecular liquids, 2021-07, Vol.334, p.116127, Article 116127

2021

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Crystal structure, optical characterization, conduction and relaxation mechanisms of a new hybrid compound (C 6 H 9 N 2 ) 2 [Sb 2 Cl 8 ]

Crystal structure and optical characterization of a new hybrid compound, C6H9N2FeCl4, with large dielectric constants for field-effect transistors

Spectroscopic characterization, host-guest charge transfer, Hirshfeld surfaces, AIM-RDG and ELF study of adsorption and chemical sensing of heavy metals with new derivative of Calix [4]quinone: A DFT-D3 computation

Crystal structure and optical characterization of a new hybrid compound, C 6 H 9 N 2 FeCl 4 , with large dielectric constants for field-effect transistors

Modeling of carbon nanospheres poly (9-vinylcarbazole) composites interaction: effect of diameter, distance and CNSs number

Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion

Spectroscopic and molecular structure investigation of 2-furanacrylic acid monomer and dimer using HF and DFT methods

Physicochemical properties of the three-cavity form of calix[n = 4, 6, 8]aren molecules: DFT investigation

A theoretical study of the global and local electrophilicity, nucleophilicity, polarizability and QTAIM theory for calix[4]arene-gas interaction

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

Ab initio study of Ba+Arn (n = 1-4) clusters: spectroscopic constants and vibrational energy levels

Structural and spectroscopic investigation of the N-methylformamide-water (NMF...3H sub(2)O) complex

Structural and spectroscopic investigation of the N-methylformamide-water (NMF···3H2O) complex

Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation

Ab initio study of spectroscopic properties of the calcium hydride molecular ion

Molecular structure and vibrational spectroscopic studies on 2-furanacetic acid monomer and dimer

Crystal structure and theoretical studies on quinoline phosphate

Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

Preparation, Characterizations and Theoretical Calculations of a Mg(II) Porphyrin Complex with Axial O-bonded 4-Pyrrolidinopyridine

Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid

Synthesis and characterization of a new cyanato-N cadmium(II) Meso-arylporphyrin complex by X-ray diffraction analysis, IR, UV/vis, 1H MNR spectroscopies and TDDFT calculations, optical and electrical properties

Crystal structure, optical characterization, conduction and relaxation mechanisms of a new hybrid compound (CHN)[SbCl]

Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis

In silico exploration of O-H…X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model

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