The use of conductivity measurements in organic solvents for the characterisation of coordination compounds

A combined quantum mechanical (QM) and molecular mechanical (MM) potential has been developed for the study of reactions in condensed phases. For the quantum mechanical calculations semiempirical methods of the MNDO and AM1 type are used, while the molecular mechanics part is treated with the CHARMM force field. Specific prescriptions are given for the interactions between the QM and MM portions of the system; cases in which the QM and MM methodology is applied to parts of the same molecule or to different molecules are considered. The details of the method and a range of test calculations, including comparisons with ab initio and experimental results, are given. It is found that in many cases satisfactory results are obtained. However, there are limitations to this type of approach, some of which arise from the AM1 or MNDO methods themselves and others from the present QM/MM implementation. This suggests that it is important to test the applicability of the method to each particular case prior to its use. Possible areas of improvement in the methodology are discussed.

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

The solubilities of calcite, aragonite and vaterite in CO2-H2O solutions between 0 and 90°C, and an evaluation of the aqueous model for the system CaCO3-CO2-H2O

Theoretical and experimental studies of multiple nucleation

Real surface area measurements in electrochemistry

Electrochemical nucleation: Part V. Electrodeposition of cadmium onto vitreous carbon and tin oxide electrodes

The physics and chemistry of high pressures.

Surface excess entropies and volumes of the mercury-electrolyte interface

The various criteria for the mechanism of the hydrogen electrode reaction are considered with particular reference to the pressure coefficient of the reaction rate. The techniques of studying electrode processes at pressures up to 1500 atm are described, and the volume of activation derived for the hydrogen evolution reaction has been found to be −3.4 ml mole−1. This negative value is not in accord with either of the two mechanisms usually proposed for this reaction. It suggests that the rate‐determining step is the stage i.e., the emission and hydration of metallic electrons.

The Pressure Coefficient of the Hydrogen Electrode Reaction

Phase transformations in adsorbed layers of thiourea and halide ions on mercury

Graham Hills

Papers

Electrochemical nucleation: Part V. Electrodeposition of cadmium onto vitreous carbon and tin oxide electrodes

The physics and chemistry of high pressures.

Surface excess entropies and volumes of the mercury-electrolyte interface

The Pressure Coefficient of the Hydrogen Electrode Reaction

Phase transformations in adsorbed layers of thiourea and halide ions on mercury