This thesis presents a compact and coherent introduction of basic theoretical features, which provides a foundation for the development of approaches for calculation of condensed phase entropies on the basis of well-established quantum chemical methods.
This thesis presents a compact and coherent introduction of basic theoretical features, which provides a foundation for the development of approaches ...
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be...
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. N...
