Developing Advanced Theoretical Methods For Enhanced Study of Thermochemistry
Theoretical evaluation of thermochemistry is one of the most extensively required applications of theoretical chemistry in numerous cutting-edge scientific fields and technologies.
The present thesis aims at developing advanced theoretical methods for enhanced evaluation of thermochemistry and verifying their performance through challenging case studies. To that end, we employ a wide range of tools and methods including static ab-initio calculations, classic and path integral molecular dynamics simulations, thermodynamic modeling and versatile machine learning approaches. Considering that the liquid phase is the most challenging state of matter from the computational thermochemistry point of view, a special focus of the present thesis is on developing methods that allow a more rigorous study of this state. We demonstrate the efficiency of the developed methods for a diverse range of applications, including high-precision theoretical evaluation of combustion enthalpy, equilibrium constants of isotope exchange reactions, flash points of pure hydrocarbons, solvation free energy, vaporization enthalpy, potential energy surfaces, and inhibition of a cytochrome P450 enzyme in the human body by drug candidates.
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