Abstract:A simple heuristic model was developed for estimating the entropy of a solute molecule in an ideal solution based on quantum mechanical calculations with polarizable continuum models (QM/PCMs). A translational...
Transition state theory (TST) based on activation parameters computed using quantum mechanics calculations combined with the polarizable continuum model (QM/PCM) is a fundamental tool for investigating reaction rates in the...
Transition state theory (TST) based on activation parameters computed using quantum mechanics calculations combined with the polarizable continuum model (QM/PCM) is a fundamental tool for investigating reaction rates in the...
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