How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies 

Comment on "going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na2 +" [J. Chem. Phys. 138, 054110 (2013)] 

A new isomer of C 20 and a way to a new C 240 

Theoretical study on interactions of fluorinated organomercurials with arene and gold fragments 

Should negative electron affinities be used for evaluating the chemical hardness? 

Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111) 

Computational studies of the metal-binding site of the wild-type and the H46R mutant of the copper, zinc superoxide dismutase 

Spatial distribution of the eddy diffusion coefficients in the plasma sheet during quiet time and substorms from THEMIS satellite data 

Assembling small silicon clusters using criteria of maximum matching of the Fukui functions 

Energetic, Structural, and Vibrational Properties of 4,4′-Methylenediphenyl Diisocyanate with Relevance for Adhesion