This volume of" Water-A Comprehensive Treatise" is devoted to aqueous solutions of
macromolecules and aqueous systems of small molecules which exhibit reversible …

I. An Overview of Different Approaches to Studying Chemistry in Solution This paper is a
report on the state of the art and on the perspectives of the theoretical treatments of solvent …

Publisher Summary This chapter discusses a model that relies on the knowledge of the
molecular electrostatic potential, which is derived from a molecular wavefunction by using …

The hydrogen bonding of the amide linkage has been studied by ab initio molecular orbital
methods using STO-3G and 431G basissets. Amide-amide (C= 0·· H—N) hydrogen bonding …

In this work, we present a sound modified implementation of the noniterative approach for
the inclusion of solvent effects for molecular-shaped cavities in conventional ab initio gas …

A recently developed method permits one to evaluate with ab initio LCAO-MO-SCF
procedures the free energy and the enthalpy of solution of molecular species as well as the …

This review is devoted to the presentation of recent developments in a field of theoretical
molecular biophysics which seem to open large possibilities for progress in a hitherto …

We suggest a simple and general method for the calculationof hydration enthalpies for
arbitrary polar or charged molecules. The method is based on a macroscopic description of …

We have explored the effect of ring size on keto–enol tautomerization of α-and β-
cyclodiones using the M062X-SMDaq/6-31+ G (d, p)//M062X/6-31+ G (d, p) level of theory …

An additive procedure is derived for the computation of intermolecular interactions, in which
an explicit expression for the charge‐transfer energy contribution ECT is implemented. In the …