Publications and Manuscripts

2020

• B. Robertson, J. Schofield, P. Gaspard, and R. Kapral, "Molecular theory of Langevin dynamics for active self-diffusiophoretic colloids" J. Chem. Phys. 153, 124104 (2020); doi: 10.1063/5.0020553 (15 pages)
  

2019

• M.-J. Huang, J. Schofield, P. Gaspard, and R. Kapral, "From single particle motion to collective dynamics in Janus motor systems", J. Chem. Phys. 150, 124110 (2019); doi: 10.1063/1.5081820 (13 pages)
  

2018

• M. Akhavan, J. Schofield and S. Jalili, "Water transport and desalination through double-layer graphyne membranes", Phys. Chem. Chem. Phys. 20, 13607-13615 (2018).
• M.-J. Huang, J. Schofield and R. Kapral, "Active Particles Propelled by Chemical Reactions", book chapter in RSC Theoretical and Computational Chemistry Series, 315-338, DOI: 10.1039/9781788013499-00315 (2018) (24 pages).
  
• M.-J. Huang, J. Schofield, P. Gaspard and R. Kapral, "Dynamics of Janus motors with microscopically reversible kinetics", J. Chem. Phys. 149 024904 (2018) (13 pages).
  

2017

• M.-J. Huang, J. Schofield and R. Kapral, "Chemotactic and hydrodynamic effects on collective dynamics of self-diffusiophoretic Janus motors" , New J. Phys., 19 125003 (2017)
  
• 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)
  
• J. Schofield, "Optimization and Automation of the Construction of Smooth Free Energy Profiles" , J. Phys. Chem. B, (2017) (13 pages)
  
• S. Jalili, E. Moharramzadeh Goliaei, and J. Schofield,, "K1.33Mn8O16 as an electrocatalyst and a cathode", J. Solid State Chem. 246, 388-398 (2017).
• S. Jalili, E. M. Goliaei, and J. Schofield,, "Silver cluster supported on nitrogen-doped graphene as an electrocatalyst with high activity and stability for oxygen reduction reaction", International J. of Hydrogen Energy 21, 14522-14533 (2017).

2016

• 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)
  
• S. Jalili, M Akhavan, and J. Schofield, "Effect of point defects on the properties of silicene-like BSi3 sheets from first-principles" , J. Phys. and Chem. of Solids 95, 106-113 (2016)
  
• F. Molani , S. Jalili, and J. Schofield, "A novel candidate for hydrogen storage: Ca-decorated zigzag C3N nanotube" , Int. J. Hydrogen Energy 41, 7431 - 7437 (2016)
  

2015

• S. Jalili, A. Maleki, M. Akhavan, B. Najafi and J. Schofield, "Free energy simulations of amylin I26P mutation in a lipid bilayer" , Eur. Biophys. J. 44, 37 - 47 (2015)
  
• 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)
  
• F. Molani, S. Jalili, and J. Schofield, "Computational study of interaction of alkali metals with C3N nanotubes" , J. Mol. Model 21, 20 (2015) (7 pages)
  
• F. Molani, S. Jalili, and J. Schofield, "A computational study of platinum adsorption on defective and non-defective silicon carbide nanotubes" , Monatsh. Chem. 146, 883-890 (2015)
  
• S. Jalili, F. Houshmand, and J. Schofield, "Study of carrier mobility of tubular and planar graphdiyne" , Appl. Phys. A 119, 571-579 (2015)
  

2014

• 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.K. Burger, P.W. Ayers and J. Schofield , "Efficient Parameterization of Torsional Terms for Force Fields" , J. Comp. Chem. 35, 1438-1445 (2014)
  
• S. Jalili, F. Molani, M. Akhavan, and J. Schofield, "Role of Defects on structural and electronic properties of zigzag C3N nanotubes: A first-principle study" , Physica E 56, 54 (2014)
  
• S. Jalili, E. Hosseinzadeh and J. Schofield, "Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone-Wales defects using density functional theory", Chem. Phys. 438, 16-22 (2014)
  

2013

• S.K. Burger, P.W. Ayers and J. Schofield , "Quantum Mechanics/Molecular Mechanics Restrained Electrostatic Potential Fitting" , J. Phys. Chem. B 117, 14960-14966 (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)
  
• 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)-DNA complexes using molecular dynamics, Eur. Biophys. J. 42, (2013)
  

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)
  
• 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).
  
• 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)
  
• 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 tethered oligomers in nanochannels using multi-particle collision dynamics", J. Chem. Phys. 137, 014901 (2012)
  

Pre-2102

• 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. 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, 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)
  
• R. van Zon and J. Schofield, "Glassy dynamics and domains: Explicit results for the East model" , J. Chem. Phys. 122, 194502 (2005), (15 pages)
  
• A. Plyukhin and J. Schofield, "Langevin equation for the extended Rayleigh model with an asymmetric bath", Phys. Rev. E 69, 021112 (2004), (7 pages)
  
• S. Opps and J. Schofield, "Monte Carlo methods designed for parallel computation", 5th Ann. Symp. on High Performance Computing Systems and Applications, Kluwer Academic Press, 2003
  
• R. Iftimie, D. Salahub and J. Schofield, "An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution" , J. Chem. Phys. 119 , 11285 - 11297 (2003)
  
• R. Iftimie and J. Schofield, "The separation of quantum and classical behavior in proton transfer reactions: Implications from studies of secondary kinetic isotope effects", Int. Journal of Quantum Chemistry 91 , 404-413 (2003)
  
• A. Plyukhin and J. Schofield, "On the Langevin equation for the Rayleigh model with finite-ranged interactions", Phys. Rev. E 68, 041107 (2003), (15 pages)
  
• A. Plyukhin and J. Schofield, "Trapping, reflection and fragmentation in a classical model of atom-lattice collisions", Phys. Rev. E 65 , 026603 (2002), (8 pages)
  
• R. van Zon and J. Schofield, "A mode-coupling theory of multi-point and multi-time correlation functions", Phys. Rev. E 65 , 01106 (2002) (17 pages)
  
• R. van Zon and J. Schofield, "Multiple-point and multiple-time correlation functions in a hard sphere liquid" , Phys. Rev. E 65 , 01107 (2002) (12 pages)
  
• C. C. Wan and J. Schofield, "Solutions of mixed quantum-classical dynamics in multiple dimensions using classical trajectories", J. Chem. Phys. 116, 494-506 (2002)
  
• R. Iftimie and J. Schofield, "Reaction mechanism and isotope effects derived from centroid transition state theory in intra-molecular proton transfer reactions", J. Chem. Phys. 115, (2001) 5891-5902
  
• R. Iftimie and J. Schofield, "Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions" J. Chem. Phys.114, (2001) 6763-6773
  
• S. Opps and J. Schofield, "Extended state space Monte-Carlo methods", Phys. Rev. E 63, (2001) 56701-56712
  
• A. Plyukhin and J. Schofield, "Stochastic dynamics with a mesoscopic bath", Phys. Rev. E 64 , (2001) 041103 (10 pages)
  
• A. Plyukhin and J. Schofield, "A stochastic model related to the Klein-Gordon equation", Phys. Rev. E 64, (2001) 037101 (3 pages)
  
• C. C. Wan and J. Schofield, "Exact and asymptotic solutions of the mixed quantum-classical Liouville equation", J. Chem. Phys. 112, (2000) 4447-4459
  
• C. C. Wan and J. Schofield, "Mixed quantum-classical molecular dynamics: Aspects of the multithreads algorithm", J. Chem. Phys. 113, (2000) 7047-7054
  
• R. Iftimie, D. Salahub, D. Wei and J. Schofield, "Using a classical potential as an efficient importance function for sampling an ab-initio potential", J. Chem. Phys. 113, (2000) 4852-4862
  
• A. H. Marcus, J. Schofield and S. A. Rice, "Experimental Observations of Non-Gaussian Behavior and Stringlike Cooperative Dynamics in Concentrated Quasi-Two-Dimensional Colloidal Liquids", Phys. Rev. E. 60 ,5725-5736, 1999
  
• J. Schofield and M. Ratner, "Monte-Carlo Methods For Short Polypeptides", J. Chem. Phys. 109, (1998) 9177-9191
• J. Schofield, A.H. Marcus and S.A. Rice, "The Dynamics of Quasi Two Dimensional Colloidal Suspensions", J. Phys. Chem. 100, (1996) 18950-18961.
• J. Schofield and S.A. Rice, "Backbone Ordering in Amphiphile Monolayers", J. Chem. Phys. 103, (1995) 5792-5801.
• J. Schofield and I. Oppenheim, "Mode Coupling in Nonequilibrium Granular Flow Systems",, Physica A 204, (1994) 555-605
• J. Schofield and I. Oppenheim, "The hydrodynamics of inelastic granular systems" Physica A 196, (1993) 209-240
• J. Schofield and I. Oppenheim, "Mode Coupling and tagged particle correlation functions: the Stokes-Einstein law", Physica A 187, (1992) 210-242
• J. Schofield and I. Oppenheim, "Mode Coupling and generalized hydrodynamics", Physica A 181, (1992) 89-135

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This page is maintained by jmschofi@chem.utoronto.ca
Created September 15, 1997. Last updated September, 2016.