We introduce temperature-controlled nonequilibrium capillary electrophoresis of equilibrium mixtures (NECEEM) and demonstrate its use to study thermochemistry of protein-DNA interactions. Being a homogeneous kinetic method, temperature-controlled NECEEM uniquely allows finding temperature dependencies of equilibrium and kinetic parameters of complex formation without the immobilization of the i...

Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a continuum model of the solvent. The primitive quasichemical approximation to the quasichemical theory provides a transparent framework to anchor such efforts. ...

This paper presents two new multi-coefficient correlation and density functional methods based on mixing scaling-all-correlation (SAC) theory and hybrid density functional theory (HDFT) with empirical parameters. Both methods were optimized against a database of 109 atomization energies and 42 barrier heights. The resulting methods, called MC3BB and MC3MPW, were tested against a database of sad...

The relative stabilities of 2- and 3-acetylthiophenes have been evaluated by experimental thermochemistry and the results compared to high-level ab initio calculations. The enthalpies of combustion, vaporization, and sublimation were measured by rotating-bomb combustion calorimetry, Calvet microcalorimetry, correlation gas chromatography, and Knudsen effusion techniques and the gas-phase enthal...

The homolytic bond dissociation energy of the titanium neutral hydride D ‘(Ti-H) is determined experimentally for the first time by using guided ion beam tandem mass spectrometry to measure the kinetic energy dependence of the endothermic hydride abstraction reactions of Ti+ with methylamine, dimethylamine, and trimethylamine. From the thresholds of these reactions, the value of D ‘(Ti-H) = 2.1...