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Supporting information for: "Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models"
(Wiley, 2018)
Table S1. Statistics of the PCA model generated after 2 FFD cycle. Table S2. Statistics of 3LV PLS model applying different CV procedures. Table S3. Statistics of the PCA model generated after 2 FFD cycle. Table S4. ...
Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations II.
(Switzerland : Wiley-Blackwell, 2021)
Animation of molecular dynamics simulations: 1‐[1‐(3,4,5‐trimethoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I
Supplementary material for: "Multielement analysis and antioxidant capacity of Merlot wine clones developed in Montenegro"
(Taylor & Francis, 2018)
Experimental details: Standards and solvents; Wine samples; Multielement analysis; Cyclic voltammetric determination of antioxidant capacity. Additional references. Supplementary Figure: Cyclic voltammograms obtained for ...
Supplementary material for: "Secondary metabolites from endemic species Iris adriatica Trinajstic ex Mitic (Iridaceae)"
(Taylor and Francis, 2018)
Experimental data: Plant material; Extract preparation; Extract separation; General. Table S1. Silica gel column separation program. Isolation. Figure S1. The main HMBC correlations in both types of Iris adriatica isofavonoids; ...
Supplementary material for: "Comparative analytical study of the selected wine varieties grown in Montenegro"
(Taylor & Francis, 2017)
Experimental details: standards and solvents; wine samples; Spectrophotometric analysis of total phenolic content; Determination of anti-DPPH radical activity; LC-MS/MS profiling of phenolic compounds; Multi-element analysis; ...
Supplementary material for: "New aurone epoxide and auronolignan from the heartwood of Cotinus coggygria Scop."
(Taylor and Francis Ltd., 2018)
Table S1. HPLC program for the quantification of the main compounds from the C. coggygria CH2Cl2/MeOH extract Figure S1. UV spectra of 14 in MeOH, with addition of AlCl3, and HCl Figure S2. UV spectra of compound 14 in ...
CCDC 607824: Experimental Crystal Structure Determination. Crystallographic data for "Regioselective synthesis of 1,3-thiazines by sequential 4-oxothiazolidine to 1,2-dithiole to 1,3-thiazine transformations: role of intramolecular non-bonded S/O interactions"
(The Cambridge Crystallographic Data Centre (CCDC), 2007)
JEYHUR : 2-ethyl-6-phenyl-2,3-dihydro-4H-1,3-thiazine-4-thione Space Group: P 1 (2), Cell: a 5.6687(8)Å b 11.0149(15)Å c 11.056(2)Å, α 116.540(9)° β 94.285(10)° γ 102.679(7)°
Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"
(American Chemical Society (ACS), 2019)
Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, ...
CCDC 607823: Experimental Crystal Structure Determination. Crystallographic data for "Regioselective synthesis of 1,3-thiazines by sequential 4-oxothiazolidine to 1,2-dithiole to 1,3-thiazine transformations: role of intramolecular non-bonded S/O interactions"
(The Cambridge Crystallographic Data Centre (CCDC), 2007)
JEYHOL : 2-methyl-6-phenyl-4λ4-[1,2]dithiolo[1,5-b][1,2,4]dithiazole Space Group: P 21/c (14), Cell: a 13.4197(7)Å b 7.2797(4)Å c 11.8980(6)Å, α 90° β 108.161(2)° γ 90°
Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"
(American Institute of Physics (AIP Publishing), 2021)
Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of ...