Hyperconjugative, steric, and electrostatic effects were evaluated as possible sources of the
helicity in linear perfluorinated alkanes through analysis of natural bond orbitals and …

Noncovalent interactions in 18 weakly bound binary complexes formed between either of
the two end-on orientations of the CO molecule and the methylated carbon positive σ-hole …

The SO2 molecule is paired with a number of carbonyl-containing molecules, and the
properties of the resulting complexes are calculated by high-level ab initio theory. The global …

Herein, we discuss three methods to partition the total molecular energy into additive atomic
contributions within the framework of Bader's atoms‐in‐molecules theory and in the …

Clear evidence for the existence of intermolecular carbon–carbon (C⋯ C), nitrogen–nitrogen
(N⋯ N) and oxygen–oxygen (O⋯ O) interactions between atoms in similar chemical …

Polyynes, the smaller analogues of one dimensional infinite chain carbon allotrope carbyne,
have been studied for the type and strength of the intermolecular interactions in their dimer …

The results of mass spectra of d-ribose molecular beam study by electron impact for the 20–
70 eV energy range at the evaporation temperature 310–430 K are presented. The …

o-Toluic acid, a photo-oxidation product in the atmosphere, and its monohydrate were
characterized in the gas phase by pure rotational spectroscopy. High-resolution spectra …

Two novel cocrystals were successfully constructed by 1 (2H)-Phthalazinone (PHT) and
Tetrafluoroterephthalic acid (TETA) based on O–H⋯ O, N–H⋯ O, C–H⋯ O, C–H⋯ F, N–H⋯ N …

The potential energy surface (PES) for the CO 2: glycine complexes were thoroughly
examined by means of the MP2/aug-cc-pVDZ computational level. Heterodimers exhibit non …