Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil
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 …
computation of infrared absorption spectra in condensed molecular systems is reviewed and …
Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations
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 …
phenylene bridge, is predicted between temperatures of 200K and 400K using molecular …
The Vibrational Spectrum of Fullerene C60
V Schettino, M Pagliai, L Ciabini… - The Journal of Physical …, 2001 - ACS Publications
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 …
functional and the 6-31G* basis set, the infrared, Raman, neutron inelastic and …
Origin of structural and dynamic heterogeneity in thymol and coumarin-based hydrophobic deep eutectic solvents as revealed by molecular dynamics
Hydrophobic deep eutectic solvents (HDESs) have recently emerged as a class of water-
immiscible solvents with greener starting materials and inherent hydrophobic character …
immiscible solvents with greener starting materials and inherent hydrophobic character …
J oyce and U lysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
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 …
ULYSSES GUI, the possibility of complete excited state parameterization and a more flexible …
Parametrization and validation of intramolecular force fields derived from DFT calculations
I Cacelli, G Prampolini - Journal of Chemical Theory and …, 2007 - ACS Publications
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 …
a number of conformations of a single molecule are used to parametrize intramolecular force …
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: The benzene dimer as a prototype for aromatic interactions
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 …
corrected density functionals (M06-2X, CAM-B3LYP-D3, BLYP-D3, and B3LYP-D3) to …
The Infrared and Raman Spectra of Fullerene C70. DFT Calculations and Correlation with C60
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 …
is reported using the B3-LYP exchange and correlation functional and the 6-31G* basis set …
Dicationic versus monocationic ionic liquids: distinctive ionic dynamics and dynamical heterogeneity
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 …
hexane bis (trifluoromethylsulfonyl) amide ([C6 (MIm) 2][NTf2] 2), compared to 1-methyl-3 …
Solvation shell structures of ammonia in reline and ethaline deep eutectic solvents
Because of increasing atmospheric anthropogenic ammonia (NH3) emission, researchers
are devising new techniques to capture NH3. Deep eutectic solvents (DESs) are found as …
are devising new techniques to capture NH3. Deep eutectic solvents (DESs) are found as …