The formamide-based synthesis of nucleic acids is considered as a nonaqueous scenario
for the emergence of biomolecules from inorganic matter. In the current study, we scrutinized …

High-pressure infrared spectroscopy was applied to study the hydrogen-bonding structures
of 1-butyl-3-methylimidazolium halides/D2O mixtures. No drastic changes were observed in …

The dimerization of formamide (FMA) has been investigated by matrix isolation
spectroscopy, static ab initio calculations, and ab initio molecular dynamics (AIMD) …

The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital
theory and density functional theory. The X-Pol potential was designed to provide a novel …

The centrally important role of acids in aqueous chemistry has stimulated the search for the
smallest droplet of hydrochloric acid. Based on several independent quantum calculations …

The double proton transfer in the formamide dimer is characterized computationally by
combining density functional theory and ab initio methods. The intrinsic reaction coordinate …

The theoretical study has been performed to refine the procedure for calculations of Gibbs
free energy with a relative accuracy of less than 1 kcal/mol. Three benchmark intermolecular …

The role of hydrogen bonds in energy redistribution in the cyclic structure of a formamide–
water complex has been studied with semiclassical formulations of energy transfer …

The equilibrium structures, binding energies, vibrational harmonic frequencies, and the
anharmonic corrections for two different (cyclic and asymmetric) urea dimers and for the …

Abstract Special SCF LCAO MO type equations are derived, permitting “supermolecule”
calculations for intermolecular interactions, excluding basis set superposition error (BSSE) …