Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...

An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most...

Citation: Naumis GG (2015) Low-frequency vibrational modes anomalies and rigidity: a key to understanding the glass and the electronic properties of flexible materials from a topological perspective. Front. Mater. 2:44. doi: 10.3389/fmats.2015.00044 Low-frequency vibrational modes anomalies and rigidity: a key to understanding the glass and the electronic properties of flexible materials from a...

dosulepin and doxepin are tricyclic antidepressants. the molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by generalized gradient approximation methods developed by perdew and wang (gga-pw91) and becke-lee-yang-parr (gga-blyp) in the gas phase and solution media. the local reactivity of thes...