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Supporting Information I for: "New Steroidal 4-Aminoquinolines Antagonize Botulinum Neurotoxin Serotype A in Mouse Embryonic Stem Cell Derived Motor Neurons in Postintoxication Model"
(American Chemical Society (ACS), 2018)
Inhibitory activities against BoNT/A LC and holotoxin in proteolytic and cell-based assay for all tested compounds; fluorescence and UV–vis spectra for determination of 16 binding to HSA and AGP; ligand interaction diagrams, ...
Supplementary material to: "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry"
(Belgrade : Serbian Chemical Society, 2022)
Crystal data and structure refinement for complex trans(O5)-Na[Rh(ED3AP)]∙3H2O; IR spectrum of trans(O5)-Na[Rh(ED3AP)]∙3H2O complex; Selected bond distances and angles for trans(O5)-Na[Rh(ED3AP)]·3H2O; Average bond distances ...
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 ...
Supporting Information III for: "New Steroidal 4-Aminoquinolines Antagonize Botulinum Neurotoxin Serotype A in Mouse Embryonic Stem Cell Derived Motor Neurons in Postintoxication Model"
(American Chemical Society (ACS), 2018)
Molecular formula strings (smiles) and additional data: In vitro proteolytic assay % inh BoNT/A LC at 20 uM; In vitro proteolytic assay IC50 (uM); mES-MNs pre intoxication % of full length SNAP-25 (10 uM; 20 uM); mES-MNs ...
Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"
(Springer Nature, 2020)
Additional computational results: Energy decomposition analysis of [Fe(CO)3]2−– CO at SR-ZORA-BP86-D4/TZP and SR-ZORA-BHandHLYP/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation ...
Supplementary information for: "Origin of the Zero-Field Splitting in Mononuclear Octahedral Mn-IV Complexes: A Combined Experimental and Theoretical Investigation"
(American Chemical Society (ACS), 2016)
Additional EPR spectra and computational details. Cartesian coordinates of all structures reoriented in a standard way, as explained in the main text.
Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"
(Royal Soc Chemistry, Cambridge, 2018)
Geometry of Fe(CO)5 (xyz coordinates); Excited states: Spin and dipole allowed transitions; Spin allowed, dipole forbidden transitions; Singlet-triplet transitions.
Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"
(Wiley, 2023)
Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, ...
CCDC 2110387: Experimental Crystal Structure Determination. Crystallographic data for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"
(The Cambridge Crystallographic Data Centre (CCDC), 2022)
NAMYOT : bis(μ-azido)-diazido-bis[2-oxy-N,N,N-trimethyl-2-{[1-(1,3-thiazol-2-yl)ethylidene]hydrazinylidene}ethan-1-aminium]-di-manganese methanol solvate Space Group: P 1 (2), Cell: a 9.6427(5)Å b 10.8396(5)Å c 10.8617(8)Å, ...