Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Halogenation is an important approach in lead optimization for drug development and about
half of the molecules used in high-throughput screening are halogenated. However, there is …

Aqueous charge injection in forms of electrons, protons, lone pairs, ions, and molecular
dipoles by solvation is ubiquitously important to our health and life. Pursuing fine-resolution …

When PH 3 is paired with NH 3, the two molecules are oriented such that the P and N atoms
face one another directly, without the intermediacy of a H atom. Quantum calculations …

The new diiodine basicity scale pKBI2 is quasi‐orthogonal to most known Lewis basicity
scales (hydrogen‐bond, dative‐bond and cation basicity scales). The diiodine basicity falls …

The complexes between BeX2 (X= H, F, Cl, OH) with different Lewis bases have been
investigated through the use of B3LYP, MP2, and CCSD (T) approaches. This theoretical …

Whereas CH⋯ O H-bonds are usually weaker than interpeptide NH⋯ O H-bonds, this is not
necessarily the case within proteins. The nominally weaker CH⋯ O are surprisingly strong …

Quantum calculations at the MP2/aug-cc-pVDZ level examine complexes pairing HSN with
aliphatic amines and phosphines. Complexes are cyclic and contain two attractive …

It is well known that noncovalent bonds are weakened when stretched from their equilibrium
intermolecular separation. Quantum chemical calculations are used to examine and …

A systematic study of halogen bonding interactions in gas phase and in solution was carried
out by means of quantum chemical DFT/B3LYP method. Three solvents with different …