Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are:(1)
Calculating and visualizing real space function, such as electrostatic potential and electron …

1.1 What Is AIM?±The theory of``Atoms in Molecules''(AIM) is an interpretative theory which
aims to recover chemical insight from modern highresolution electron densities. 1 These …

This book distills the knowledge gained from research into atoms in molecules over the last
10 years into a unique, handy reference. Throughout, the authors address a wide audience …

Approximate determination of electron localization function (ELF) from electron density and
its first and second derivatives is described. It is demonstrated that the second-order …

The computer program WinXPRO enables the calculation of crystal and molecular
properties using the multipole parameters of the electron density. The list of properties …

A cocrystal is only expected to form if it is thermodynamically more stable than the crystals of
its components. To test whether this can be predicted with a current computational …

Protein stability and solubility depend strongly on the presence of osmolytes, because of the
protein preference to be solvated by either water or osmolyte. It has traditionally been …

An algorithm is proposed for the structural optimization of periodic systems in internal
(chemical) coordinates. Internal coordinates may include in addition to the usual bond …

We describe an improved force field parameter set for the generalized AMBER force field
(GAFF) for urea. Quantum chemical computations were used to obtain geometrical and …

Single-crystal X-ray diffraction studies are among the best experimental methods for
elucidating the structure of chemical compounds. Recently, their focus has been shifted …