Journal of Molecular Structure
ISSN: 0022-2860
Datasets associated with articles published in Journal of Molecular Structure
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- Data for: Amino acid based Pharmaceutical Cocrystals and Cocrystal Hydrates of the Chlorothiazide: Structural Studies and Physicochemical PropertiesThis data contains the crystallographic data of the four cocrystals obtained through single crystal X-ray diffraction.
- Data for: Solvent dependent Zinc(Ⅱ) coordination polymers with 1,3,5-benzenetricarboxylic acid and selective photocatalytic degradation for organic dyesThree CIF files of three coordination polymer.
- Data for: New Evidence on Non-Covalent Interactions in Crystalline Halo-Substituted Boron Difluoride Acetylacetonates from Vibrational Spectra, Model Calculations and Visualization Program ToolsThese are raw data for the manuscript "NEW EVIDENCE ON NON-COVALENT INTERACTIONS IN CRYSTALLINE HALO-SUBSTITUTED BORON DIFLUORIDE ACETYLACETONATES FROM VIBRATIONAL SPECTRA, MODEL CALCULATIONS AND VISUALIZATION PROGRAM TOOLS" with vibrational band assignment for the a-substituted difluoride boron acrtylacetonates based on the dimer and tetramer model DFT calculations. Marker band wavenumbers in the tables printed in specific color for each of related normal vibrations.
- Data for: Synthesis and crystal structure of rare-earth biuret complexes with linear pentaiodide ions: Infinite polyiodide chains in a cationic frameworkcif
- Data for: Synthesis, spectroscopic characterization and antibacterial evaluation by chalcones derived of acetophenone isolated from Croton anisodontus Müll.Arg.Gaussian files of the optimized structures with the frequency calculations
- Data for: Synthesis, spectroscopic characterization and antibacterial evaluation by chalcones derived of acetophenone isolated from Croton anisodontus Müll.Arg.Gaussian files of the optimized structures with the frequency calculations for HYTFURFURAL and HYTTHIOPHENE chalcones.
- Data for: A Simple Method to Understand Molecular Conformation on Surface-Enhanced Raman Scattering Substratethe spectra
- Data for: Salt solvates of quinolones and oxicams: theoretical computation, structural characterization and dissolution studiesSCXRD results
- Data for: A machine learning approach to discriminate MR1 binders: the importance of the phenol and carbonyl fragmentsA machine learning approach to discriminate MR1 binders: the importance of the phenol and carbonyl fragments An excel file includes descriptor table, the 2D images of the entire dataset, name of the descriptors, descriptor importance suggested by the models, details of the LR model, and model performance metrics are provided as Supplementary Material.
- Data for: Structural prediction of novel pyrazolo-pyrimidine derivatives against PIM-1 kinase: In-silico drug design studiesIn the present manuscript, pharmacophore modeling, 3D-QSAR and docking studies have been performed on pyrazolo-pyrimidine derivatives to identify the essential features required for the development of potential inhibitors.