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Free-energy relationship

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Free-energy relationship

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Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Substituent effects on the relative rates and free energies of ortho-lithiation reactions: families of fluorobenzenes as the substrates

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Controlling the Dehydrogenation Reaction toward Reversibility of the LiBH4-Ca(BH4)(2) Eutectic System

Ion transfer across the water | trifluorotoluene interface

Rotational barriers of biphenyls having heavy heteroatoms as ortho-substituents: experimental and theoretical determination of steric effects

Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites

Physico-chemical properties and photo-reactivity relationship for para-substituted phenols in photo-assisted Fenton system

First-principles study of the paths of the decomposition reaction of LiBH4