Jeremy SchofieldProfessor -- Theoretical Chemical Physics
Lash Miller Chemical Laboratories
80 St. George St.
University of Toronto
Toronto, Ontario, Canada M5S 3H6
Office: Lash Miller, Room 420E
My research interests in theoretical chemical physics are primarily concerned with the structure, phases and dynamics of complex liquid and biological systems. The unifying theme of our research is the judicious application of analytic theory, computer simulation and computational methods to elucidate the microscopic foundations of the behavior of complex systems on a multitude of time and length scales. Since these systems are challenging to describe theoretically, an important component of the research is concerned with developing tools, both fundamental and computational, which permit a rigorous approach to complex systems.
Recent work in the group is directed along three distinct lines: the physics of non-equilibrium and steady-state collections of nanoscale motors, the way in which frustration arises from competing interactions and how the morphology of a free energy landscape impacts the folding dynamics of a simple, microscopic model of proteins, and the proton-transfer dynamics of charged biopolymers. This work is built upon previous studies of the nonadiabatic dynamics of proton transfer tautomeric reactions in the condensed phase.
- M.-J. Huang, J. Schofield and R. Kapral, "Transport in active systems crowded by obstacles" ,
J. Phys. A: Math. Theor. 50 074001 (2017) (9 pages)
- S.Y. Reigh, M.-J. Huang, J. Schofield and R. Kapral, "Microscopic and continuum descriptions of Janus motor fluid flow fields" ,
Phil. Trans. R. Soc. A 374, 20160140 (2016) (12 pages)
- M.-J. Huang, J. Schofield and R. Kapral, "A microscopic model for chemically-powered Janus motors" ,
Soft Matter 141, 5581 (2016) (9 pages)
- J. Schofield and H. Bayat, "Derivation of a Markov state model of the dynamics of a protein-like chain immersed in an implicit solvent" ,
J. Chem. Phys. 141, 095101 (2014) (19 pages)
- J. Schofield, "Convergence tests for constructing smooth potentials of mean force from biased data" ,
submitted, (2016) (18 pages)
- M Akhavan, S. Jalili, and J. Schofield, "Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes" ,
Chem. Phys. 455, 88-93 (2015)
- C.-Yu Hsieh, J. Schofield, and R. Kapral, Forward-Backward solution of quantum-classical Liouville equation in the adiabatic mapping basis,
Mol. Phys. 111, 3546-3554 (2013)
- A. Kelly, R. van Zon, J. Schofield, and R. Kapral, "Mapping quantum-classical Liouville equation: Projectors and trajectories" ,
J. Chem. Phys. 136, 084101 (2012), (14 pages)