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We present synchrotron-based I4d photoelectron spectroscopy experiments of solutions from LiI and LiI3 in water, ethanol, and acetonitrile. The experimentally determined solvent-induced binding energy shifts (SIBES) for the monatomic I- anion are compared ...
We report the design, synthesis and computational investigation of a class of Ru(II)-dyes based on mixed bipyridine ligands for use in dye-sensitized solar cells. These dyes are designed to preserve the optimal anchoring mode of the prototypical N719 sensi ...
Recent advances in algorithms and computational hardware have enabled the calculation of excited states with time-dependent density functional theory (TDDFT) for large systems of O(1000) atoms. Unfortunately, the aqueous charge transfer problem in TDDFT (w ...
Supplementary cementitious materials (SCMs) are widely used to partially replace portland clinker in blended cements. Reducing clinker contents further without compromising the development of early strength necessitates a better assessment and enhancement ...
The basic nature of alkali hydroxides (NaOH, KOH) when added to mixing water, increases the pH in proportion to the level of salt addition. For alite (impure tricalcium silicate; MIII-Ca3SiO5) hydration, this pH increase accelerates the rate of hydration a ...
The transient electronic and molecular structure arising from photoinduced charge transfer in transition metal complexes is studied by X-ray powder diffraction with a 100 fs temporal and atomic spatial resolution. Crystals containing a dense array of Fe(II ...
The paramagnetic NMR study of HoM2N@C-80-I-h and Ho2MN@C-80-I-h nitride cluster fullerenes (M = Sc, Lu, Y) reveals strong dependence of Ho-induced paramagnetic shifts (delta(para)) in C-13 NMR spectra on the size of the diamagnetic metal in the cluster. In ...
The lanthanide(III) complexes formed with the tri- and tetraacetate derivatives of bis(aminomethyl)phosphinic acid, L1 and L2, respectively, have been studied by pH potentiometry, spectrophotometry and 1H and 17O NMR spectroscopy. L1 forms [Ln(L1)], [Ln(L1 ...
The modeling platform µic has been extended to study the hydration of cement based systems. It is shown that the hydration kinetics of alite can be described through the implementation of two mechanisms: a solution controlled dissolution (SCD) mechanism fo ...
This research investigates the influence of alkali hydroxides on unrestrained volume changes. A detailed multi-method approach is used to characterize the progress of cement hydration, autogenous and drying volume changes (i.e., shrinkage), autogenous RH d ...
