A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137707
Abstract: Abstract Four different charge methods such as RESP2, AM1-BCC, CM1 and CM5 were employed to investigate the properties of acetic anhydride in a bulk phase simulation with GAFF and OPLS force field potentials. These charges… read more here.
Keywords: am1 bcc; gaff opls; acetic anhydride; theoretical investigation ... See more keywords