More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …

Density functional theory (DFT) has become ubiquitous for chemical applications in research
and in education. The exact functional at the foundation of DFT is unfortunately unknown …

We report a reparameterization of the glycosidic torsion χ of the Cornell et al. AMBER force
field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 …

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …

We analyze the error compensations that are responsible for the relatively good
performance of the popular B3LYP/6-31G* model chemistry for molecular thermochemistry …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

Noncovalent interactions are known to play a key role in biochemistry. The knowledge of
stabilization (relative) energies and their components is very important for understanding the …

Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …

We show that medium-sized Gaussian basis sets lead to significant intramolecular basis set
superposition errors at Hartree–Fock and density functional levels of theory, with artificial …

Five different aromaticity indexes are benchmarked for benzene, pyridine and the diazines
in their ground states. A basis set study was performed using the Pople style, Karlsruhe and …