Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …

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 …

We present a formal and numerical comparison between the iterative and matrix‐inversion
approaches of the polarizable continuum model. The formal analysis shows completely the …

We describe several improvements to the reaction field model for the ab initio determination
of solvation effects. First, the simple spherical cavity model is expanded to include higher …

Hexafluoropropylene oxide dimer acid (HFPO–DA, ammonium salt with trade name: GenX)
has been recently detected in river water worldwide. There are significant concerns about its …

A new method for calculating the solvation energy of an arbitrary shape solute is presented.
In this method, the solvents is treated as a homogeneous dielectric medium with a cavity …

In the previous study, Chem. Phys. Lett. 214, 391 (1993), we developed a new
computational procedure for the solvation effect on the electronic structure of solute based …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

DFT calculations of reaction mechanisms in solution have always been a hot topic,
especially for transition-metal-catalyzed reactions. The calculation of solvation energy is …