Publications

Author Title Type [ Year(Desc)]
Filters: Keyword is Computer Simulation  [Clear All Filters]
1997
Malevanets, A. ; Kapral, R. . Microscopic Model For Fitzhugh-Nagumo Dynamics. Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 1997, 55, 5657-5670.
2002
Laria, D. ; Kapral, R. . Electron Solvation In Aqueous Reverse Micelles: Equilibrium Properties. Journal of Chemical Physics 2002, 117, 7712-7718.PDF icon PDF (165.22 KB)
Shiokawa, K. ; Kapral, R. . Emergence Of Quantum-Classical Dynamics In An Open Quantum Environment. Journal of Chemical Physics 2002, 117, 7852-7863.PDF icon PDF (176.42 KB)
Chávez, F. ; Kapral, R. . Oscillatory And Chaotic Dynamics In Compartmentalized Geometries. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2002, 65, 056203/1-056203/9.PDF icon PDF (475.01 KB)
Davidsen, J. ; Kapral, R. . Phase Synchronization And Topological Defects In Inhomogeneous Media. Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 2002, 66, 4.PDF icon PDF (161.91 KB)
MacKernan, D. ; Kapral, R. ; Ciccotti, G. . Sequential Short-Time Propagation Of Quantum-Classical Dynamics. Journal of Physics Condensed Matter 2002, 14, 9069-9076.PDF icon PDF (116.71 KB)
Kernan, D. M. ; Ciccotti, G. ; Kapral, R. . Surface-Hopping Dynamics Of A Spin-Boson System. Journal of Chemical Physics 2002, 116, 2346-2353.PDF icon PDF (118.21 KB)
2003
Sergi, A. ; Kapral, R. . Nonadiabatic Reaction Rates For Dissipative Quantum-Classical Systems. Journal of Chemical Physics 2003, 119, 12776-12783.PDF icon PDF (127.51 KB)
Davidsen, J. ; Kiss, I. Z. ; Hudson, J. L. ; Kapral, R. . Rapid Convergence Of Time-Averaged Frequency In Phase Synchronized Systems. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2003, 68, 026217/1-026217/6.PDF icon PDF (105.66 KB)
2004
Lee, S. H. ; Kapral, R. . Friction And Diffusion Of A Brownian Particle In A Mesoscopic Solvent. Journal of Chemical Physics 2004, 121, 11163-11169.PDF icon PDF (105.07 KB)
Tucci, K. ; Kapral, R. . Mesoscopic Model For Diffusion-Influenced Reaction Dynamics. Journal of Chemical Physics 2004, 120, 8262-8270.PDF icon PDF (137.51 KB)
Sergi, A. ; Kapral, R. . Quantum-Classical Limit Of Quantum Correlation Functions. Journal of Chemical Physics 2004, 121, 7565-7576.PDF icon PDF (185.98 KB)
Davidsen, J. ; Glass, L. ; Kapral, R. . Topological Constraints On Spiral Wave Dynamics In Spherical Geometries With Inhomogeneous Excitability. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2004, 70, 056203-1-056203-6.PDF icon PDF (393.51 KB)
2005
Sergi, A. ; Kapral, R. . Nonadiabatic Chemical Reactions. Computer Physics Communications 2005, 169, 400-403.PDF icon PDF (100.72 KB)
Kim, H. ; Kapral, R. . Nonadiabatic Quantum-Classical Reaction Rates With Quantum Equilibrium Structure. Journal of Chemical Physics 2005, 123.PDF icon PDF (160.83 KB)
Kim, H. ; Kapral, R. . Transport Properties Of Quantum-Classical Systems. Journal of Chemical Physics 2005, 122.PDF icon PDF (197.31 KB)
Lee, S. H. ; Kapral, R. . Two-Particle Friction In A Mesoscopic Solvent. Journal of Chemical Physics 2005, 122.PDF icon PDF (189.75 KB)
2006
Hanna, G. ; Kapral, R. . Nonadiabatic Dynamics Of Condensed Phase Rate Processes. Accounts of Chemical Research 2006, 39, 21-27.PDF icon mqc-accounts06.pdf (149.81 KB)
2008
Tao, Y. - G. ; Kapral, R. . Design Of Chemically Propelled Nanodimer Motors. Journal of Chemical Physics 2008, 128.PDF icon PDF (1.29 MB)
Kim, H. ; Nassimi, A. ; Kapral, R. . Quantum-Classical Liouville Dynamics In The Mapping Basis. Journal of Chemical Physics 2008, 129.PDF icon PDF (152.72 KB)
Hanna, G. ; Kapral, R. . Quantum-Classical Liouville Dynamics Of Proton And Deuteron Transfer Rates In A Solvated Hydrogen-Bonded Complex. Journal of Chemical Physics 2008, 128.PDF icon PDF (390.64 KB)
Rohlf, K. ; Fraser, S. ; Kapral, R. . Reactive Multiparticle Collision Dynamics. Computer Physics Communications 2008, 179, 132-139.PDF icon PDF (755.95 KB)
Grunwald, R. ; Kim, H. ; Kapral, R. . Surface-Hopping Dynamics And Decoherence With Quantum Equilibrium Structure. Journal of Chemical Physics 2008, 128.PDF icon PDF (431.67 KB)
D. Kernan, M. ; Ciccotti, G. ; Kapral, R. . Trotter-Based Simulation Of Quantum-Classical Dynamics. Journal of Physical Chemistry B 2008, 112, 424-432.PDF icon PDF (144.4 KB)
2010
Valadares, L. F. ; Tao, Y. - G. ; Zacharia, N. S. ; Kitaev, V. ; Galembeck, F. ; Kapral, R. ; Ozin, G. A. . Catalytic Nanomotors: Self-Propelled Sphere Dimers. Small 2010, 6, 565-572.PDF icon meso-small-10.pdf (673.31 KB)
Thakur, S. ; Kapral, R. . Self-Propelled Nanodimer Bound State Pairs. Journal of Chemical Physics 2010, 133.PDF icon PDF (677.4 KB)
2011
Thakur, S. ; Kapral, R. . Dynamics Of Self-Propelled Nanomotors In Chemically Active Media. Journal of Chemical Physics 2011, 135.PDF icon meso_nanomotor-active-media-jcp-2011.pdf (468.9 KB)
2012
Huang, M. - J. ; Kapral, R. ; Mikhailov, A. S. ; Chen, H. - Y. . Coarse-Grain Model For Lipid Bilayer Self-Assembly And Dynamics: Multiparticle Collision Description Of The Solvent. Journal of Chemical Physics 2012, 137.PDF icon meso-lipid-jcp-12.pdf (464.5 KB)
Schofield, J. ; Inder, P. ; Kapral, R. . Modeling Of Solvent Flow Effects In Enzyme Catalysis Under Physiological Conditions. Journal of Chemical Physics 2012, 136.PDF icon meso-pgk-jcp-12.pdf (1.09 MB)
2013
Hsieh, C. - Y. ; Kapral, R. . Analysis Of The Forward-Backward Trajectory Solution For The Mixed Quantum-Classical Liouville Equation. Journal of Chemical Physics 2013, 138.PDF icon PDF (741.29 KB)
De Buyl, P. ; Kapral, R. . Phoretic Self-Propulsion: A Mesoscopic Description Of Reaction Dynamics That Powers Motion. Nanoscale 2013, 5, 1337-1344.PDF icon meso-nanoscale-phoretic-13.pdf (546.74 KB)
2016
Reigh, S. Y. ; Huang, M. - J. ; Schofeld, J. ; Kapral, R. . Microscopic And Continuum Descriptions Of Janus Motor Fluid Flow Felds. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2016, 374.PDF icon meso-janus-flow-2016.pdf (1.53 MB)