There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …

Five years ago Morokuma and colleagues introduced the IMOMO method, which integrates
two molecular orbital methods into one calculation. Since then, the method has been …

Representative atomic and molecular systems, including various inorganic and organic
molecules with covalent and ionic bonds, have been studied by using density functional …

In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The
new index is defined in terms of the variation of hardness with respect to the external …

A set of force field parameters is proposed for the molecular simulation of ionic liquids
containing the anions trifluoromethylsufate and bis (trifluoromethylsulfonyl) imide, also …

Diffuse and polarization functions have been optimized for the LANL2DZ basis set for
elements in groups 14− 17. The optimized exponents are in most cases similar to those …

We report a general method for the investigation and quantification of delocalization in
molecules. The method is based on the anisotropy of the current-induced density (ACID) …

The addition of diffuse functions to a double-ζ basis set is shown to be more important than
increasing to a triple-ζ basis when calculating reaction energies, reaction barrier heights …

We report the results of a molecular dynamics study of the ionic liquid 1-n-butyl-3-
methylimidazolium hexafluorophosphate [bmim][PF6], a widely studied ionic liquid. An all …

Quantum mechanically determined electrostatic potentials for isosurfaces of electron density
of a variety of CHNO explosive molecules are analyzed to identify features that are indicative …