The energetic representation of the molecular configuration in a dilute solution is introduced
to express the solvent distribution around the solute over a one-dimensional coordinate …

An approximate functional for the chemical potential of a solute in solution is presented in
the energy representation. This functional is constructed by adopting the Percus–Yevick-like …

The method of energy representation for evaluating the solvation free energy is extended to
a solute molecule with structural flexibility. When the intramolecular structure of the solute …

A practical ab initio quantum‐mechanical approach for calculations of free energies of
molecules in solutions is developed. This approach treats the solute molecules by an explicit …

The energy-representation theory of solutions is developed to address the dissolution of a
molecule in homogeneous fluid as well as the partitioning into such nanoscale structures as …

The free energy, energy, and entropy of solvation, relative to the pure liquid, are analyzed.
By a coupling parameter integration it is shown that only averages over the solute–solvent …

The solvation free energy of polar and nonpolar molecules in water is examined using the
statistical mechanical integral equation theory which was recently introduced by Beglov and …

A recently proposed procedure for introducing solvent effects in the molecular hamiltonian of
a solute is here re-elaborated to get approximate solutions of the corresponding classical …

The difference in the free energy of hydration between the C7 and aR conformations of
alanine dipeptide at infinite dilution is computed using Monte Carlo method in a canonical …

A closed form for the chemical potentials of a fluid is presented that involves only integrals of
the molecular distribution functions at the given state,(eg, temperature and density). Thus no …