Link to Publications. See what we've been publishing recently!
Calvin Schneider ('09) is working on
Multiple-decker sandwich and rice-ball structures of TiBz complexes.
Titanium and benzene form multiple-decker sandwich, but not rice-ball structures, when they self-assemble. Can we watch it happen and find out why? Calvin is parameterizing the Reactive Force Field to run simulations allowing us to watch these clusters self-assemble.
Lorenzo Bautista ('11) is working on
Thermodynamics of AB2 and ABC boroxines.
Can stable heterotrimeric boroxine species be assembled from a mixture of different monomeric boronic acids? Kelly is figuring out which combinations work, which don't, and why. This project is in collaboration with Peter Iovine's group (here at USD).
Kelly Nesseth ('09) is working on
Boron-containing covalent organic frameworks.
Having figuring out the kinetics and thermodynamics of homotrimeric boroxine formation, Kelly is parameterizing the Reactive Force Field so we can observe the dynamics of self-assembly of these lightweight frameworks.
Hadley Krizner ('10) is working on Oligomerization of Methylglyoxal.
Under dehydrating conditions, glyoxal is known to oligomerize to form a specific dioxolane trimer. What is similar and different in the case of methylglyoxal (another important contributor to secondary organic aerosols)? Dan is running quantum chemical calculations to find out.
Rommel Rico ('10) is working on the Assembly and dissolution of Ions in water.
This is an exploratory project using Monte Carlo simulations to simulate the dynamics of assembly and dissolution of ions in water using a novel method to account for the behavior of solvation sphere behaviour.