Recent progress in the development of ab initio molecular dynamics methods for the
computation of infrared absorption spectra in condensed molecular systems is reviewed and …

The phonon thermal conductivity of MOF-5, a metal-organic framework crystal with a
phenylene bridge, is predicted between temperatures of 200K and 400K using molecular …

Using an improved DFT calculation of the vibrational frequencies based on the B3-LYP
functional and the 6-31G* basis set, the infrared, Raman, neutron inelastic and …

The JOYCE program is augmented with several new features, including the user friendly
ULYSSES GUI, the possibility of complete excited state parameterization and a more flexible …

The energy and its first and second geometrical derivatives obtained by DFT calculations for
a number of conformations of a single molecule are used to parametrize intramolecular force …

Hydrophobic deep eutectic solvents (HDESs) have recently emerged as a class of water-
immiscible solvents with greener starting materials and inherent hydrophobic character …

A multilevel approach is presented to assess the ability of several popular dispersion
corrected density functionals (M06-2X, CAM-B3LYP-D3, BLYP-D3, and B3LYP-D3) to …

A DFT calculation of the vibrational frequencies of the infrared and Raman intensities of C70
is reported using the B3-LYP exchange and correlation functional and the 6-31G* basis set …

The dynamical properties of a dicationic ionic liquid (IL), 1, 6-bis (3-methylimidazolium-1-yl)
hexane bis (trifluoromethylsulfonyl) amide ([C6 (MIm) 2][NTf2] 2), compared to 1-methyl-3 …

Molecular dynamics atomistic simulations of solid and liquid benzene have been performed,
employing a model intermolecular potential derived from quantum mechanical calculations …