Articles with "hindered internal" as a keyword



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Algorithm for auto-generation of hindered internal rotation parameters for complex chemical systems

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Published in 2017 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2016.12.011

Abstract: Abstract In order to obtain accurate thermodynamic properties for a chemical species, an effective and rigorous improvement on the common harmonic oscillator approximation is to solve the 1-D Schrodinger equation for hindered internal rotors (HIRs),… read more here.

Keywords: internal rotation; algorithm auto; rotation parameters; auto generation ... See more keywords