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

Quantum and classical mechanics are combined in a hybrid many-body interaction model to
enable the computationally affordable study of systems containing many interacting …

Coupling between C–D and CO vibrational modes of formamide has been characterized by
dual-frequency 2D IR spectroscopy. The signals are consistent with those computed …

This perspective deals with dinitrogen fixation and activation (a) by complexes of the early
transition metals Ti and Zr as synthesized by solution techniques, and (b) by ligand-free Ti …

Cancer is highly complex, including cross-talks between signalling pathways and multiple
genes. Fortunately, successful anti-cancer drugs, such as cisplatin, are promising to treat …

The basis set superposition error (BSSE) influence in the geometry structure, interaction
energies, and intermolecular harmonic and anharmonic vibrational frequencies of cyclic …

The geometries and binding energies of 1: 1, 1: 2, and 1: 4 formic acid− formamide
complexes (FA− FMA) are calculated by quantum chemical procedures. Vibrational spectra …

Theoretical studies have been performed to calculate the force constants and harmonic
vibrational frequencies in the hydrogen fluoride and water dimers. The calculations have …

The complexes of XH2NH2··· HNO (X= B, Al, Ga) are characterized as head to tail with
hydrogen bonding interactions. The structural characteristics can be confirmed by atoms in …

The influence of basis set superposition error (BSSE) in optimized geometries, force
constants and intermolecular harmonic vibrational frequencies of the ammonia–ammonia …