Heteroatoms are found in many noncovalent complexes which are of biological importance.
The effect of heteroatoms on π− π interactions is assessed via highly accurate quantum …

In this review, the GIAO calculations of absolute shieldings and their relationship with
experimental chemical shifts for aromatic heterocycles will be summarized. Automatic …

In this paper, we review the state of the field of optical Kerr effect (OKE) spectroscopy of
simple liquids, with a focus on results from our laboratory. We discuss the history and the …

The oldest crystal structure of pyridine is unusually complex, with four molecules in the
asymmetric unit cell of Pna21 symmetry. In an attempt to understand why pyridine …

The correlation of the recognition properties of a molecularly imprinted polymer (MIP) with
the recognition events in pre-polymerisation mixtures is of central importance to our …

The polarizable empirical CHARMM force field based on the classical Drude oscillator has
been extended to the nitrogen‐containing heteroaromatic compounds pyridine, pyrimidine …

An automated protocol is proposed and validated, which integrates accurate quantum
mechanical calculations with classical numerical simulations. Intermolecular force fields,(FF) …

Extremely extensive calculations of potential energy surfaces for the parallel-displaced
configuration of pyridine dimer systems have been carried out using a dispersion-corrected …

A recent experimental report has identified the formation of the C–N hemibonded pyridine
dimer cation following vacuum ultraviolet near-threshold photoionization [J. Phys. Chem …

Total neutron scattering has been used in conjunction with H/D and* N/15N isotopic
substitution to determine the detailed liquid-state structures of pyridine and naphthalene …