Dr. Alexander, Dr. DeYonker, and UofM undergraduate Katherine Charbonnet have published a paper in Physical Chemistry Chemical Physics entitled “Dipole moments of trans-and cis-(4-methylcyclohexyl) methanol (4-MCHM): obtaining the right conformer for the right reason”. This paper details the importance of choosing an appropriate level of quantum chemical methodology, and the need for conformational averaging, in determining fate and transport properties. It is the second of many papers that will come out of our NSF-funded work in response to the Elk River chemical spill in Jan. 2014. The paper can be accessed here.
