The effects have been studied of mono- and dibenzannulation of a benzyl radical with hybrid density functional theory (B3LYP) and quadratic configuration interaction theory (QCISD). Bond dissociation energies and enthalpies are reported that were determined at the common level QCISD/6-311G**//B3LYP/6-31G* for the benzylic C-H bonds of toluene 1H, the monobenzannulated polycyclic aromatic hydroc...

Reliable prediction of freezing point depression in liquid electrolytes will accelerate the development improved Li-ion batteries which can operate low temperature environments. In this work we establish a computational methodology to calculate activity coefficients and liquidus lines for battery-relevant electrolytes. Electronic structure methods are used conjuction with classical molecular dy...

This study recommends a non-grinding measurement method of leaf pH which can reduce the destructive interference to measured fresh-leaf values. To verify accuracy this method, we with and grinding further assessed dilution effect on in process. Compared significantly increased value; decreasing leaf–water ratio procedure but gradually stabilized. The effects severe physical damage thereafter ox...

The Debye–Hückel Limiting Law (DHLL) correctly predicts the thermodynamic behavior of dilute electrolyte solutions. Most articles and books explain this law using Peter Debye Erich Hückel’s original formalism linearizing Poisson–Boltzmann equation for a simple model. Brilliant in its own right, approach does not fully which microstates contribute range theory. Notably, establish Energy Multipli...

Hofmeister (ion specic) effects are phenomena related to the chemical nature of electrolytes. Although they are ubiquitous in all chemical, colloidal, and biological systems, they cannot be quantied in terms of the conventional physico-chemical theories (i.e. Debye–Hückel, DLVO, etc.). These are limit theories, based on electrostatics, and valid at innite dilution only. The gap between theor...

We consider equilibrium statistical mechanics of a simplified model for the ideal conductor electrode in an interface contact with a classical semi-infinite electrolyte, modeled by the twodimensional Coulomb gas of pointlike ± unit charges in the stability-against-collapse regime of reduced inverse temperatures 0 ≤ β < 2. If there is a potential difference between the bulk interior of the elect...