The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences*
Sign Up to like & getrecommendations! Published in 2018 at "Australian Journal of Chemistry"
DOI: 10.1071/ch17620
Abstract: The remarkable structural diversity observed in polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (commonly known as ROY) challenges computational attempts to predict or rationalize their relative stability. This modest study explores the applicability of CE-B3LYP model energy calculation of… read more here.
Keywords: energy differences; energy; study; conformational energy ... See more keywords
An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27238567
Abstract: Accurate conformational energetics of molecules are of great significance to understand maby chemical properties. They are also fundamental for high-quality parameterization of force fields. Traditionally, accurate conformational profiles are obtained with density functional theory (DFT)… read more here.
Keywords: energy profiles; conformational energy; dft methods; energy ... See more keywords