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

A kinetic study of the Cd2+/Cd(Hg) couple in dimethyl sulphoxide

Proton migration in aqueous solution

Coefficients d'autodiffusion des ions dans les résines et les gels

Electrode reactions of organic compounds as a function of pressure

Interfacial capacities have been determined at mercury electrodes in several molten alkali nitrate eutectics. A dropping mercury electrode was used to trigger and thereby synchronize a precision impedance bridge. Electrode impedances for systems containing electro-active species (chloride and bromide ions) were analyzed and the double-layer capacities were all found to be shallow parabolic functions of potential. Bromide and chloride ions contributed an additional capacitance at their reversible potentials which was attributed to a charge-transfer (faradaic) capacitance of the type described by Delahay.

Electrical double layers in fused alkali metal nitrates

Graham Hills

Papers

A kinetic study of the Cd2+/Cd(Hg) couple in dimethyl sulphoxide

Proton migration in aqueous solution

Coefficients d'autodiffusion des ions dans les résines et les gels

Electrode reactions of organic compounds as a function of pressure

Electrical double layers in fused alkali metal nitrates