Publications

D. C. Chatfield and S. E. Wong, Methyl Motional Parameters in Crystalline L-Alanine: MD Simulation and NMR, submitted.

$D. C. Chatfield, S. L. Mileke, T. C. Allison, and D. G. Truhlar,$Quantized Dynamical Bottlenecks and Transition State Control of the reaction of D with H2: Effect of Varying the Total Angular Momentum, J. Chem. Phys. 112, (2000).

D. C. Chatfield, A. Szabo, and B. R. Brooks, Molecular Dynamics of Staphylococcal Nuclease: Comparison of Simulation with 15N and 13C NMR Relaxation Data, J. Am. Chem. Soc. 120, 5301-5311 (1998).

D. C. Chatfield, K. P. Eurenius, and B. R. Brooks, HIV-1 Protease Cleavage Mechanism: A Theoretical Investigation Based on Classical MD Simulation and Reaction Path Calculations using a Hybrid QM/MM Potential, Theochem 423, 79-92 (1998).

K. P. Eurenius, D. C. Chatfield, M. Hodoscek, and B. R. Brooks, Studying Enzyme Mechanism with Hybrid Quantum Mechanical and Molecular Mechanical Potentials. I. Theoretical Considerations, Int. J. Quant. Chem. 60, 1189-1200 (1996).

D. C. Chatfield, R. S. Friedman, S. L. Mielke, G. C. Lynch, T. C. Allison, and D. G. Truhlar, Computational Spectroscopy of the Transition State, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Marcel Dekker: New York, 1996).

D. C. Chatfield and B. R. Brooks, HIV-1 Protease Cleavage Mechanism Elucidated with Molecular Dynamics Simulation, J. Am. Chem. Soc. 117, 5561-5572 (1995).

D. G. Truhlar, D. W. Schenke, S. L. Mielke, M. S. Reeves, R. W. Numrich, D. M Briesemeister, D. C. Chatfield, R. S. Friedman, M. Kalke, G. J. Tawa, and M. J. Unekis, Large-Scale Calculations of the Quantum Dynamics of Molecular Collisions and Reactions, in Toward Teraflop Computing and New Grand Challenge Applications, Proceedings of the Mardi Gras '94 Conference, edited by R. K. Kalia and P. Vashishta (Nova Science: Commack, New York, 1995).

M. S. Reeves, D. C. Chatfield, and D. G. Truhlar, Preconditioned Complex Generalized Minimal Residual Algorithm for Dense Algebraic Variational Equations in Quantum Reactive Scattering, J. Chem. Phys. 99, 2739-2751 (1993).

D. C. Chatfield, R. S. Friedman, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, The Nature and Role of Quantized Transition States in the Accurate Quantum Dynamics of the Reaction O + H2 --> OH + H, J. Chem. Phys. 98, 342-362 (1993).

D. C. Chatfield, M. S. Reeves, C. Duneczky, and D. G. Truhlar, Complex GMRes Algorithm for Iterative Solution of Quantum Mechanical Reactive Scattering Equations, J. Chem. Phys. 97, 8322-8333 (1992).

D. C. Chatfield, D. G. Truhlar, and D. W. Schwenke, State-Selected Chemical Reaction Dynamics at the S Matrix Level: Final-State Specificities of Near-Threshold Processes at Low and High Energies, J. Chem. Phys. 96, 4313-4323 (1992).

D. C. Chatfield, R. S. Friedman, D. G. Truhlar, and D. W. Schwenke, Control of Chemical Reactivity by Quantized Transition States, J. Phys. Chem. 96, 2414-2421 (1992).

D. C. Chatfield, R. S. Friedman, G. C. Lynch, and D. G. Truhlar, Quantized Transition State Structure in the Cumulative Reaction Probabilities for the Cl + HCl, I + HI, and I + DI Reactions, J. Phys. Chem. 96, 57-63 (1992).

D. C. Chatfield, R. S. Friedman, D. G. Truhlar, and D. W. Schwenke, Quantum Dynamical Characterization of Reactive Transition States, Faraday Disc. Chem. Soc. 91, 289 (1991). [See pages 398-403 for a Faraday Discussion contribution in same issue.]

D. C. Chatfield, D. G. Truhlar, and D. W. Schwenke, Benchmark Calculations of Thermal Reaction Rates. I. Quantal Scattering Theory, J. Chem. Phys. 94, 2040-2044 (1991).

D. C. Chatfield, R. S. Friedman, D. G. Truhlar, B. C. Garrett, and D. W. Schwenke, Global Control of Suprathreshold Reactivity by Quantized Transition States, J. Am. Chem. Soc. 113, 486-494 (1991).

C. Duneczky, R. E. Wyatt, D. C. Chatfield, K. Haug, D. W. Schwenke, D. G. Truhlar, Y. Sun, and D. J. Kouri, Iterative Methods for Solving the Non-Sparse Equations of Quantum Mechanical Reactive Scattering, Computer Phys. Comm. 53, 357-380 (1989).