Kua Research Group

Link to Publications. See what we've been publishing recently!

Spring 2010: Members and Projects in the Kua Research Group

Lorenzo Bautista ('11) is working on the self-assembly of boroxines
Can we simulate the self-assembly of boroxines from monomeric boronic acids? Are there ways to protect the boroxine ring from hydrolysis? Lorenzo is figuring out how to do this by calculating rotational barriers for steric groups in the ortho-positions of phenylboroxines and parameterizing a suitable reactive force field for the simulation.

Hadley Krizner ('10) is working on the reaction of glyoxal with amines.
Glyoxal can react with amines to form five-membered imidazole rings. How does this happen? Why do different amines have different reactivities? How does the acidity of the solution change the reaction thermodynamics and kinetics? Hadley is running quantum chemical calculations to find out.

Chris Lee ('12) is working on Multiple-decker sandwich and rice-ball structures of CoBz complexes.
Unlike titanium, cobalt and benzene form rice-ball rather than multiple-decker sandwich structures, when they self-assemble. Can we watch it happen and find out why? Chris is parameterizing the Reactive Force Field to run simulations allowing us to watch these clusters self-assemble.

Elizabeth Cummings ('10) is working on the Self-assembly of triazine covalent organic frameworks.
Nitrile-containing molecules can self-assemble into two-dimensional covalent organic frameworks in a solution of ZnCl2 catalyst. What is the mechanism of assembly of the core? What are the important electronic factors that can tune the thermodynamics and kinetics of forming the core? Elizabeth is calculating the possible intermediate structures and transition states to find out.

Dr. Jeremy Kua works on everything mentioned above, and a whole lot more.
His current interest is contemplating the chemical origins of life.