Huisgen's 1, 3-dipolar cycloadditions become nonconcerted when copper (I) acetylides
react with azides and nitrile oxides, providing ready access to 1, 4-disubstituted 1, 2, 3 …

This Perspective provides an overview of state-of-the-art ab initio quantum chemical
methodology and applications. The methods that are discussed include coupled cluster …

Altogether 13 keto and enol tautomers of uracil and 13 keto and enol tautomers of thymine
were studied theoretically in the gas phase, in a microhydrated environment (1 and 2 water …

We present here a cell model for evaluating Gibbs energy barriers corresponding to
bimolecular reactions (or processes of larger molecularity) in which a loss of translational …

It has previously been shown that the fluorine atom in N‐protonated 3‐fluoropiperidine salts
in water strongly prefers the axial orientation in the six‐membered ring chairs. In the present …

The Diels− Alder (DA) reactions of various substituted ethenes (methyl vinyl ether (MVE),
styrene, and methyl vinyl ketone (MVK)) with o-quinone methides (o-QM) are studied by …

Previously proposed solvent correction to the amide I peptide vibration was extended so that
it can be applied to a general solvated chromophore. The combined molecular and quantum …

A density functional study at the BP86/AE1 level is presented for the cobalt bis (dicarbollide)
ion [3‐Co‐(1, 2‐C2B9H11) 2]−(1) and selected isomers and rotamers thereof. Rotation of …

The nitrone 5, 5-dimethyl-1-pyrroline N-oxide (DMPO) has been the most widely used spin
trap for the detection of transient free radicals in chemical, biological, and biomedical …

A computational method was developed which relates the empirical linear solvation energy
relationship (LSER) solute polarity parameter, S (formerly denoted), to two more …