SCHOFIELD, Jeremy - University of Toronto

研究领域

My research interests in theoretical physical chemistry are primarily concerned with the structure, phases and dynamics of complex liquid and biological systems. Although the static and transport properties of simple liquid systems are fairly well understood, much less is known about complex liquid systems of great importance in biochemistry and materials chemistry. The unifying theme of our research is the judicious application of analytic theory, computer simulation and computational chemistry to elucidate the molecular foundations of the structure and macroscopic behavior of complex chemical systems. In addition to previous work on the statistical mechanics of time-dependent properties of equilibrium and steady-state fluids, there are currently several projects of particular interest.

近期论文

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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) S. Jalili, E. Hosseinzadeh and J. Schofield, "Study of atomic and molecular oxygen chemisorption on $BC_3$ nanotubes with Stoneâ€“Wales defects using density functional theory", Chem. Phys. 438, 16-22 (2014) 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) S. Jalili, L. Karami and J. Schofield, Study of base pair mutations in proline-rich homeodomain (PRH)â€“DNA complexes using molecular dynamics, Eur. Biophys. J. 42, (2013) S. Jalili, M. Akhavan and J. Schofield, Study of titanium adsorption on perfect and defected BC3 nanotubes using density function theory", Mol. Phys. 111, (2013) R. Raghu and J. Schofield, "Simulation of tethered oligomers in nanochannels using multi-particle collision dynamics", J. Chem. Phys. 137, 014901 (2012) S. Jalili, M. Akhavan and J. Schofield, "Electronic and structural properties of BC3 nanotubes with defects ", J. Phys. Chem. C 116, 13225-13230 (2012) H. Bayat Movahed, R. van Zon and J. Schofield, "Free energy landscape of protein-like chains with discontinuous potentials" , J. Chem. Phys. 136, 245103 (2012) (13 pages) J. Schofield, P. Inder, and R. Kapral, "Modeling of solvent flow effects in enzyme catalysis under physiological conditions" , J. Chem. Phys. 136, 205101 (2012), (14 pages) S. Jalili, C. Mochani, M. Akhavan and J. Schofield, "Molecular dynamics simulation of a graphite-supported copper nanocluster: thermodynamic properties and gas adsorption", Mol. Phys. 110, 267-276 (2012). 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) R. Raghu and J. Schofield, "Simulation of Pressure-Driven Flows in Nanochannels Using Multiparticle Collision Dynamics", J. Phys. Chem. C 114, 20659 - 20671 (2010) R. van Zon and J. Schofield, "Constructing smooth potentials of mean force, radial distribution functions, and probability densities from sampled data" , J. Chem. Phys. 132, 154110 (2010), (13 pages) R. van Zon, L. Hernandez de la Pena, G. Peslherbe and J. Schofield, "Quantum free energy differences from non-equilibrium path integrals. I. Methods and numerical application" , Phys. Rev. E 78, 041103 (2008), (11 pages) R. van Zon, L. Hernandez de la Pena, G. Peslherbe and J. Schofield, "Quantum free energy differences from non-equilibrium path integrals. II. Convergence properties for the harmonic oscillator" , Phys. Rev. E 78, 041104 (2008), (14 pages) R. van Zon and J. Schofield, "Event-driven dynamics of rigid bodies interacting via discretized potentials" , J. Chem. Phys. 128, 154119 (2008), (9 pages) R. van Zon, I.P. Omelyan and J. Schofield, "Efficient algorithms for rigid body integration using optimized splitting methods and exact free rotational motion" , J. Chem. Phys. 128, 136102 (2008), (2 pages) R. van Zon and J. Schofield, "Symplectic algorithms for simulations of rigid body systems using the exact solution of free motion" , Phys. Rev. E 75, 056701 (2007), (5 pages) R. van Zon and J. Schofield, "Numerical implementation of the exact dynamics of free rigid bodies" , J. Comp. Phys. 225, 145-164 (2007) L. Hernandez de la Pena, R. van Zon, J. Schofield and S. Opps, "Discontinuous molecular dynamics for semi-flexible and rigid bodies" , J. Chem. Phys. 126, 074105 (2007), (13 pages) L. Hernandez de la Pena, R. van Zon, J. Schofield and S. Opps, "Discontinuous molecular dynamics for rigid bodies: Applications" , J. Chem. Phys. 126, 074106 (2007), (12 pages) J. Schofield, "Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase" , Theor. Chem. Acc. 116, 18-30 (2006) R. van Zon and J. Schofield, "Mode-Coupling Theory for Multiple-Time Correlation Functions of Tagged Particle Densities and Dynamical Filters Designed for Glassy Systems" , J. Phys. Chem. B 109, 21425 - 21436 (2005)