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Publications by SHARCNET researchers in 2002

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Title Published SHARCNET Authors Area
41. The Mechanism of the Addition of Non-enolizable Aldehydes and Ketones to (Di)metallenes (R2X=YR2, X=Si, Ge Y=C, Si, Ge): A Density Functional and Multiconfigurational Perturbation Theory Study 2002 N.J. Mosey, K.M. Baines, T.K. Woo Computational Chemistry
42. Nature of mechanical instabilities and their effect on kinetic friction 2002 M. H. Müser Molecular Simulation
43. Uncatalyzed and amine catalyzed decarboxylation of acetoacetic acid: an examination in terms of No Barrier Theory 2002 P. Guthrie Computational Chemistry
44. Comparison of ab Initio and DFT Methods for Studying Chain Propagation and Chain Termination Processes with Group 4 Polymerization Catalysts. 1. The ansa-Bis(cyclopentadienyl)zirconium Catalyst 2002 G. Talarico, A. N. J. Blok, T. K. Woo, L. Cavallo Computational Chemistry
45. Evaluating the impact of population bottlenecks in experimental evolution 2002 L. Wahl, P.J. Gerrish and I. Saika-Voivod Mathematical Biology
46. Fragile-to-strong transition and polyamorphism in the energy landscape of liquid silica 2002 I. Saika-Voivod, P.H. Poole and F. Sciortino Condensed Matter Physics
47. Interrelationship of fragile-to-strong and polyamorphic transitions in liquid silica 2002 I. Saika-Voivod, P.H. Poole and F. Sciortino Condensed Matter Physics
48. Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane 2002 D. Wei, F. Zhang, T. Woo Computational Chemistry
49. Ab Initio Molecular Dynamics Simulations of Multimolecular Collisions of Nitromethane and Compressed Liquid Nitromethane 2002 S.A. Decker, T.K. Woo, D. Wei, F. Zhang Computational Chemistry
50. Molecular Modeling of Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Hybrid QM/MM Molecular Dynamics Simulations 2002 A. Magistrato, A. Togni, U. Rothlisberger, T.K. Woo Computational Chemistry
51. The Reactions of 3-alkylindoles with Cyclopropanes: An unusual Rearrangement Leading to 2,3-disubstitution 2002 D.B. England, T.K. Woo, M.A. Kerr Computational Chemistry
52. Time Dependent Density Functional Theory Calculations of Molecular Static and Dynamic Polarizabilities, Cauchy Coefficients and their Anisotropies with Atomic Numerical Basis Functions 2002 A. Hu, D.M. York, T.K. Woo Computational Chemistry
53. A comparison of ab initio and DFT methods for studying the chain propagation and chain termination processes of group 4 polymerization catalysts. 1. The ansa-bis(Cyclopentadienyl)Zirconium catalyst 2002 G. Talarico, A. Blok, T.K. Woo, L. Cavallo Computational Chemistry
54. The Mechanism of the Addition of Non-enolizable Aldehydes and Ketones to Metallenes (R2X=YR2, X=Si, Ge Y=C, Si, Ge): A Density functional and Multiconfigurational Perturbation Theory study 2002 N.J. Mosey, K.M. Baines, T.K. Woo Computational Chemistry
55. Direct Monte Carlo simulation methods for nonreacting and reacting systems at fixed total internal energy or enthalpy 2002 W.R. Smith, M. Lisal Materials Simulations
56. Asymptotics of 10j symbols 2002 John C. Baez, J. Daniel Christensen, Greg Egan Quantum Gravity
57. Spin Foam Models of Riemannian Quantum Gravity 2002 John C. Baez, J. Daniel Christensen, Thomas R. Halford, David C. Tsang Quantum Gravity
58. Positivity of Spin Foam Amplitudes 2002 John C. Baez, J. Daniel Christensen Quantum Gravity
59. An efficient algorithm for the Riemannian 10j symbols 2002 J. Daniel Christensen and Greg Egan Quantum Gravity
60. Modeling Flow and Congestion in Packet Switching Networks 2002 A. T. Lawniczak, P.Zhao, A. Gerisch and B. Di Stefano Mathematical Modeling & Simulation