Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …

We challenge the view that the hydrogen bonds in Watson–Crick AT and GC base pairs are
in essence electrostatic interactions with substantial resonance assistance from the π …

Comparisons with the results of coupled cluster calculations were made to assess the
quality of density functionals in predicting the electronic binding energies of H-bonded …

We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X,
B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets …

Hydrogen bonding interactions are one of the most important chemical interactions among
materials, especially biological materials, which help confer specificity, which is crucial for …

The structures and binding energies of a series of C− H⊙⊙⊙ X hydrogen-bonded
complexes involving acetylene, ethylene, and ethane as proton donors and the first-and …

In this study, the hydrogen-bonding interactions of three widely used diisocyanate-based
hard-segment (HS) models in polyurethane, 2, 4-toluenediisocyanate–methanol (2, 4-TDI …

The present study uses density functional theory to investigate the effects of hydrogen
bonding on the (N1) acidity of uracil. Uracil and uracil anion complexes with water …

The present study uses density functional theory to investigate the effects of hydrogen
bonding on the acidity of C5-and C6-substituted uracil derivatives. The proton affinities and …

In site directed spin labeling, a nitroxide side chain is introduced at a selected site in a
protein; the most commonly used is a disulfide-linked side chain designated R1. The …