Density functional theory (DFT) at the B3LYP/6-31++ G (d, p) level was employed to obtain
the optimized geometries and vibrational spectra of several pyridine (Py)− water (W) …

A theoretical structure− property relation between p K a and Bader's atoms in molecules
(AIM) energy of the dissociating proton was obtained by an approximation of the standard …

We assign the observed phosphorescence and high-resolution singlet-to-triplet absorption
spectra of pyridine, performing large model vibronic coupling calculations involving six …

Sensibly modeling (photo) electrocatalytic reactions involving proton and electron transfer
with computational quantum chemistry requires accurate descriptions of protonated …

A systematic procedure based on the sequential Monte Carlo quantum mechanics (S-
MC/QM) methodology has been used to obtain hydrogen bond strength and structures in …

The photochemistry of the hydrogen-bonded pyridine–water complex has been investigated
with ab initio computational methods. Vertical excitation energies, excited-state reaction …

Pyrrole and some of its methylated derivatives are aggregated in a controlled way in pulsed
supersonic jet expansions. The cluster N–H stretching dynamics is studied using FTIR and …

The excited-state hydrogen bonding between a pyridine molecule and a water molecule has
been investigated by a series of theoretical methods including direct and time-dependent …

A unified picture is presented of water interacting with pyridine, pyridazine, pyrimidine, and
pyrazine on the S1 manifold in both gas-phase dimers and in aqueous solution. As (n, π*) …

Proton nuclear magnetic resonance (NMR) shifts of aliphatic alcohols in hydrogen bonding
solvents have been computed on the basis of density functional theory by applying the …