Baron Peters

Baron Peters
Associate Professor

Contact Phone

(805) 893-6131

Office Location

3339 Eng II

Specialization

Education

Baron received his Doctorate in Chemical Engineering (PhD) from the University of California – Berkeley in 2004 under the instruction of Arup Chakraborty and Alexis T. Bell. He pursued postdoctoral studies under Bernhardt L. Trout at the Massachusetts Institute of Technology and also under Berend Smit in the CECAM at the Ecole Normale Superieure in Lyon, France. Baron joined the faculty at UCSB in 2008. He earned an NSF Faculty Early Career Development award in 2009.

Research

Research Objectives

The kinetics of nucleation, electron transfer, and catalytic reactions depend on the properties of short-lived and rarely-visited transition states that cannot be directly observed in experiments. We gain insight into the properties of transition states using molecular simulation and electronic structure theory. Examples include the effects of solution additives on nucleation rates and polymorphism in crystallization, the dominant electron transfer conduits in realistic fluctuating environments, and catalytic reaction mechanisms. When applications pose new challenges beyond the scope of available techniques, we develop theories and algorithms to address those challenges. In particular, we specialize in path sampling methods and reaction coordinate identification, electronic structure theory, methods to obtain accurate rate constants, and methods to construct and solve stochastic models of long timescale dynamics using molecular simulation data.

Publications

Recent Research Publications

B. Peters, p(TP|q) peak maximization: necessary but not sufficient for reaction coordinate accuracy, Chem. Phys. Lett. 2010, 494, 100.

B. Peters, Transition state theory, dynamics, and narrow timescale separation in the rate promoting vibrations model of enzyme catalysis," B. Peters, J. Chem. Theory and Comp., 2010, 6, 1447.

N. Duff, B. Peters, Direct simulation method for computing the interfacial free energy of nanoscale nuclei in solution, Molecular Simulation, 2010, 36, 498.

B. Peters, Recent advances in path sampling: accurate reaction coordinates, likelihood maximization, and diffusive barrier crossing dynamics," B. Peters, Molecular Simulation, 2010, (in press)

B. Knott, N. Duff, M.F. Doherty, B. Peters, Estimating diffusivity along a reaction coordinate in the high friction limit: insights on pulse times in laser-induced nucleation, J. Chem. Phys. 2009, 131, 224112

N. Duff, B. Peters, Nucleation in a Potts-Lattice gas model of crystallization from solution, J. Chem. Phys. 2009, 131, 184101

B. Peters, Competing nucleation pathways in a mixture of oppositely charged colloidal particles: out-of-equilibrium nucleation revisited, J. Chem. Phys. 2009, 131, 224103

B. Peters, N.E.R. Zimmerman, G.T. Beckham, J.W. Tester, B.L.Trout, Path sampling calculation of methane diffusivity in gas hydrates by a water vacancy assisted mechanism, J. Am. Chem. Soc., 2008 130 17342

J.J. Maresh, L-A. Giddings, A. Friedrich, E.A. Loris, S. Panjikar, B.L. Trout, J. Stockigt, B. Peters, and S.E. O'Connor, Strictosidine Synthase: Mechanism of a Pictet-Spengler Catalyzing Enzyme, J. Am. Chem. Soc. 2008, 130, 710

B. Peters and B. L. Trout, Asparagine deamidation: pH dependent mechanism from density functional theory, Biochemistry, 2006, 45, 5384