Computing thermodynamic properties of the O2 and H2 molecules with multi-parameter exponential-type potential
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112879
Abstract: Abstract In this paper, we determine the vibrational partition function using improved energy spectrum obtained recently via the path integral formalism. Based on that, we compute the thermodynamic properties of the O2 and H2 molecules,… read more here.
Keywords: thermodynamic properties; multi parameter; properties molecules; molecules multi ... See more keywords
A combined experimental and computational study of electrochemical and photophysical properties of new benzophenone derivatives functionalized with N-substituted-phenyl-1,3,4-thiadiazole-2-amine
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127475
Abstract: Abstract New benzophenone derivatives with N-substituted-1,3,4-thiadiazole including different substituents were synthesized and characterized by using FTIR, NMR, UV/Visible, and fluorescence spectroscopies and cyclic voltammetry. The effect of –F, -Cl, –OCH3 and –NO2 substitutions at ortho-,… read more here.
Keywords: properties molecules; benzophenone derivatives; new benzophenone; experimental computational ... See more keywords