Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures† †Electronic supplementary information (ESI) available: Description of the computational methods used, Fig. S1 with Sc3N ALAN analysis, and Fig. S2 and S3 with Y3N EMF ALAN analysis. See DOI: 10.1039/c7cc01750b Click here for additional data file.

High temperature ferromagnetism in π-conjugated two-dimensional metal–organic frameworks† †Electronic supplementary information (ESI) available: (1) Computational methods; (2) electronic band structures of NiMPc MOF monolayers (Fig. S1); (3) calculation results for NiMnPc MOF monolayers with NiO4 and NiS4 moieties (Fig. S2); (4) ferromagnetic transition temperatures of 2D Heisenberg model with single-ion anisotropy (Fig. S3); (5) structure and energetics of bulk NiMnPc (Fig. S4 and S5); (6) atomistic coordinate data of NiMPc MOF monolayers. See DOI: 10.1039/c6sc05080h Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Research Laboratory of Electronics, M Cambridge, Massachusetts 02139, USA Department of Chemistry, Massachusett Massachusetts 02139, USA. E-mail: mdinca@ Department of Nuclear Science and Enginee Engineering, Massachusetts Institute of Tech USA. E-mail: [email protected] Department of Physics, Massachusetts Massachusetts 02139, USA † Electronic supplementary information methods; (2) electronic band ...

Homochiral self-assembly of biocoordination polymers: anion-triggered helicity and absolute configuration inversion† †Electronic supplementary information (ESI) available: Preparation and physical characterization data of 1P and 2M, additional structural description, UV-Vis and CD spectra (Fig. S1–S7), crystallographic refinement details for 1P and 2M (Table S1), selected bond distances and angles for 1P and 2M (Tables S2–S5), ESI(+)-MS and ESI(+)-MSMS spectra (Fig. S8–S11 and Schemes S1 and S2) and PXRD (Fig. S12). CCDC 1046609 and 1046610. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01089f Click here for additional data file. Click here for additional data file.

Systematic re-evaluation of the bis(2-hydroxyethyl)disulfide (HEDS) assay reveals an alternative mechanism and activity of glutaredoxins† †Electronic supplementary information (ESI) available: Alternative evaluation of the HEDS assay with ScGrx7 (Fig. S1), HEDS and GSSEtOH assay with PfGrx (Fig. S2), enzyme parameters for the GSSEtOH assay with ScGrx7 (Table S1) and calculations of estimated reaction velocities and substrate concentrations (Tables S2–4). See DOI: 10.1039/c5sc01051a Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

High-level ab initio potential energy surface and dynamics of the F– + CH3I SN2 and proton-transfer reactions† †Electronic supplementary information (ESI) available: Benchmark classical and adiabatic relative energies (Table S1), vibrational frequencies of all the stationary points (Tables S2 and S3), direct/indirect trajectory separation function parameters (Table S4), entrance-channel potential (Fig. S1), structures of the minima and saddle points corresponding to the abstraction channel (Fig. S2), reaction probabilities (Fig. S3), trajectory integration time distributions (Fig. S4), trajectory integration time vs. I– velocity distributions (Fig. S5), and mechanism-specific reaction probabilities (Fig. S6). See DOI: 10.1039/c7sc00033b Click here for additional data file.

A DNA-based parity generator/checker for error detection through data transmission with visual readout and an output-correction function† †Electronic supplementary information (ESI) available: Scheme S1, Tables S1–S3 and Fig. S1–S11. See DOI: 10.1039/c6sc04056j Click here for additional data file.