Surface science techniques have now reached a stage of maturity that has enabled their
successful deployment in the study of complex adsorption systems. A particular example of …

This review describes the vibrational self-consistent field (VSCF) method and its other
variants for computing anharmonic vibrational spectroscopy of biological molecules. The …

Accurate geometries, relative energies, rotational and quartic centrifugal distortion
constants, dipole moments, harmonic vibrational frequencies, and infrared intensities have …

Ab initio B3LYP/6-31G* optimized geometries, vibrational frequencies, and absorption
intensities have been calculated for the l-alanine zwitterion (ALAZW) structures stabilized by …

The infrared spectra of benzoic and deuterobenzoic acids isolated in Ar matrices were
measured using the matrix-to-sample (M/S) ratios 750 and 250. The spectra were …

It is commonly thought that amino acids and peptides exist in a neutral configuration
(protonated carboxylic acid and deprotonated amine) in the gas-phase1, 2 because …

It is hard to overestimate the revolutionary effects genetic engineering, gene technology,
protein expression and other indispensable tools of protein architecture have on modern …

The infrared spectrum, molecular structure, and conformations of l-tryptophan in isolated
zwitterionic form have been studied by means of a recently developed infrared sampling …

Understanding the bio-physical–chemical interactions at nanostructured biointerfaces and
the assembly mechanisms of so-called hybrid nano-composites is nowadays a key issue for …

The vibrational spectra of α-and β-alaine molecules in both their zwitterionic and neutral
forms are studied by FT-IR, Raman and MI-IR spectroscopy. Together with results from …