Browsing Department of Chemistry by Subject "Electrical energy"

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Correlation between Equilibrium Constant and Stabilization Energy: A Combined Approach Based on Chemical Thermodynamics, Statistical Thermodynamics, and Density Functional Reactivity Theory

Roy, Ram Kinkar (ACS, 2020-01-21)

In the present work, an attempt is made to establish the correlation between equilibrium constant and stabilization energy [ΔESE(AB)] generated from density functional reactivity theory (DFRT). The reactions chosen here ...
Validation of Hammett’s Linear Free Energy Relationship Through an Unconventional Approach

Roy, Ram Kinkar (ACS, 2020)

The present study tries to validate Hammett’s linear free energy relationship through an unconventional approach based on the density functional reactivity theory (DFRT). A kinetic energy component [ΔEB(A)], derived from ...

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