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Using high-throughput instrumentation to screen conditions, the reaction between FeCl2 and H3BTT·2HCl (BTT3- = 1,3,5-benzenetristetrazolate) in a mixt. of DMF and DMSO gave Fe3[(Fe4Cl)3(BTT)8]2·22DMF·32DMSO·11H2O. This compd. adopts a porous three-dimensio ...
Ribonuclease H (RNase H) belongs to the nucleotidyl-transferase superfamily and hydrolyzes the phosphodiester linkage on the RNA strand of a DNA/RNA hybrid duplex. Due to its activity in HIV reverse transcription, it represents a promising target for anti- ...
In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH 4, and CH4/N2 mixtures. To do this, we first identified a suitable force ...
The photophysical parameters for the sensitization of metal-centred luminescence are analyzed in two series of complexes with tridentate and hexadentate ligands having NxOy chelating units. In particular, the radiative lifetime tau(rad) is experimentally e ...
Hybrid DFT/classical molecular dynamics of the long-lived triplet excited state of [Ru(bpy)3]2+ (bpy=2,2-bipyridine) in aqueous solution is used to investigate the solvent-mediated electron localization and dynamics in the triplet metal-to-ligand charge-tr ...
Getting CO2under control: This Review highlights the challenges for carbon capture and storage technologies which have been proposed to reduce CO2 emissions from large point sources. The most recent developments in new materials and emerging concepts for C ...
The formation of either dinuclear double-stranded or pentanuclear circular helicates from a ligand containing two tridentate domains separated by a phenylene unit can be controlled by inter-ligand steric interactions which themselves are governed by the si ...
The title compound, C5H10N2S5, was unintentionally obtained as the product of an attempted synthesis of a methyl-carbamodithioic acid using methylamine and carbon disulfide. In the molecule, two dithiocarbamate groups are bridged by a -CH2S- unit. The C-S- ...
We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transit ...
By means of a joint experimental and theoretical approach we provide single molecule imaging and characterization of CO2 on Ni(110), chemisorbed with high charge transfer from the substrate in an activated state that plays a crucial role in the hydrogenati ...
