Isokinetic relationship, isoequilibrium relationship, and enthalpy-entropy compensation

Article Abstract:

This review offers a theoretical and practical understanding of facts and artifacts surrounding closely related chemical reactions that involve same reactants and solvents and undergoing a series of enthalpy and entropy changes. Research suggests that cautions must be exercised in interpreting enthalpy-entropy compensation, the isokinetic, and the isoequilibrium relationship concepts in chemistry.

China, Statistical Data Included, Research, Chemistry, Analytic, Chemical equilibrium, Thermodynamics, Quantitative chemical analysis

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Description of electron deliocalization via the analysis of molecular fields

Article Abstract:

The methodologies available to analyze molecular fields that are suitable descriptors of chemical bonding and electron delocalization are presented. The extensive survey of applications of molecular fields and their descriptions show that restricting the analysis to a single descriptor or molecular field may be contradictory or inconclusive.

Electrons

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Computational approaches: Reaction trajectories, structures and atomic motions. Enzyme reactions and proficiency

Article Abstract:

A report gives experimental enzymologist a view of what computational chemistry can offer with the help of selected examples. The computational methods are highlighted in understanding ground and transition geometries as well as determining the reaction energies from the thermal motions of enzymatic reactions.

Computational chemistry

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