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Updated: Jun 19, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
THE APPLICATION OF QUANTUM MECHANICS TO CERTAIN CASES OF HOMOGENEOUS CATALYSIS. I
1Division of Physical Chemistry, University of Missouri, Columbia.
Abstract:
1. The activation energy for the hydrolytic breaking of a peptid linkage has been calculated from quantum mechanical considerations. 2. The relative catalytic effects of H(+) and OH(-) and the mechanism of these effects have been calculated and discussed. 3. These effects are both qualitatively and semiquantitatively in agreement with experiment.
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Homogeneous Equilibria for Gaseous Reactions
For gas-phase reactions, the equilibrium constant may be expressed in terms of either the molar concentrations (Kc) or partial pressures (Kp) of the reactants and products. A relation between these two K values may be simply derived from the ideal gas equation and the definition of molarity. According to the ideal gas equation: