个人简介

Ph.D., New Mexico State University, 1970; Postdoctoral Study, New Mexico State University, 1970-71; Postdoctoral Study, University of California-Irvine, 1971-73

研究领域

Computational, Theoretical, and Physical Chemistry

Theory of Unimolecular and Intramolecular Dynamics Computer Simulation of Organic and Biochemical Reactions Gas-Surface Collisions Energy Transfer and Chemical Reactions at Interfaces Web-based Computing Dr. Hase’s research group simulates the dynamics of molecular motion and chemical reaction at an atomistic, microscopic level. Classical, semi-classical, and quantum mechanical methods are used for the simulations, which are used to compare with experiments and to test and develop theoretical models of molecular motion and chemical reactivity. Computer graphics are used to animate and visualize the simulations. For many chemical problems classical mechanics provides an accurate description of atomic motion and the Hase research group has developed the VENUS computer program for performing classical trajectory simulations. Calculating a classical trajectory or the motion of a semi-classical/quantum wave packet requires the derivatives of the potential energy with respect to the coordinates of each of the atoms. In a direct dynamics simulation these derivatives are obtained directly from a quantum chemistry (QM) electronic structure theory. To perform this type of simulation VENUS is interfaced with quantum chemistry computer programs. For large-scale simulations, a QM/MM calculation may be performed in which part of the potential is represented by both a quantum mechanical theory and the remainder by molecular mechanical (MM) analytic potential energy functions. Dr. Hase also advises computer science graduate students whose research is in the area of scientific computing; i.e. they develop computer programs for the simulations and structure the programs so that they run efficiently in a high-performance computing environment. Dr. Hase is co-author of the books Chemical Kinetics and Dynamics and Unimolecular Reaction Dynamics. Theory and Experiments. The current simulations of Dr. Hase’s research group include collision- and surface-induced dissociation (CID and SID) of ions (including peptides), the dynamics of gas phase SN2 nucleophilic substitution reactions, intramolecular and unimolecular dynamics of reactive intermediates, energy transfer and chemical reaction in collisions of ions and radicals with surfaces, structures of liquid surface interfaces, and adhesion, friction, lubrication, and wear of sliding surfaces. The figure shown below is a chemical dynamics simulation of the SID of protonated diglycine. The peptide shatters as it collides with the diamond {111} surface, forming H2 + NHCH2 + CONHCH2COOH+.

近期论文

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Dynamics of Unimolecular Reactions, a chapter in Modern Theoretical Chemistry, Vol. 2, edited by W. H. Miller, Plenum Publishing Co., New York, NY (1976), pp. 121-170. W. L. Hase Classical Trajectory Studies of Unimolecular Dynamics, a chapter in Aspects of the Kinetics and Dynamics of Surface Reactions (La Jolla Institute-1979), AIP Conference Proceedings No. 61, edited by Uzi Landman, American Institute of Physics, New York, NY (1980), pp. 109-136. W. L. Hase Overview of Unimolecular Dynamics, a chapter in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar, Plenum, New York, NY (1981), pp. 1-36. W. L. Hase Classical Trajectory Simulations: Final Conditions, a chapter in Encyclopedia of Computational Chemistry, Vol. 1, edited by N. L. Allinger, Wiley, New York, NY (1998), pp. 399-402. W. L. Hase Classical Trajectory Simulations: Initial Conditions, a chapter in Encyclopedia of Computational Chemistry, Vol. 1, edited by N. L. Allinger, Wiley, New York, NY (1998), pp. 402-407. W. L. Hase Statistical Mechanical Description of Chemical Kinetics: RRKM, a chapter in Encyclopedia of Chemical Physics and Physical Chemistry, Vol. 1, Fundamentals, edited by J. H. Moore and N. D. Spencer, Institute of Physics, Philadelphia, PA (2001), pp. 865-896. W. L. Hase Classical Trajectory Simulations, a chapter in Encyclopedia of Mass Spectrometry, Vol. 1, Theory and Ion Chemistry, edited by M. Gross, R. Caprioli and P. B. Armentrout, Elsevier Science, New York, NY (2003), pp. 40-46. W. L. Hase Effect of Potential Energy Surface Properties on Unimolecular Dynamics for a Model Alkyl Radical Dissociation Reaction: H-C-C → H + C=C, a chapter in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar, Plenum, New York, NY (1981), pp. 37-74. W. L. Hase and R. J. Wolf Transition-State Theory for Association Reactions without Potential Energy Barriers, a chapter in Bimolecular Collisions, edited by J. E. Baggott and M. N. Ashfold, Burlington House, London, England (1989), pp. 171-208. W. L. Hase and D. M. Wardlaw Ab Initio MO Calculations of the Thermochemistry of BX, AlX, OBX and OAlX (X = O, F, Cl), a chapter in Gas-Phase Metal Reactions, edited by A. Fontijin, Elsevier Science Publishers B.V., New York, NY (1992), pp. 179-187. W. Chen, W. L. Hase and H. B. Schlegel Dynamics of H-Atom Association with the (111) Surface of Diamond, a chapter in Diamond Materials, edited by J. P. Dismukes and K. V. Ravi, Electrochemical Society, Pennington, NJ (1993), pp. 178-185. C. Accary, P. Barbarat, W. L. Hase and K. C. Hass Simulations of Energy Transfer in the Collision-Induced Dissociation of Al6(Oh) Clusters by Rare Gas Impact, a chapter in Highly Excited States: Relaxation, Reaction, and Structure, edited by A. Mullin and G. C. Schatz, American Chemical Society Symposium Series, Washington, DC (1997), pp. 276-290. W. L. Hase and P. de Sainte Claire Dynamics of Gas-Phase SN2 Nucleophilic Substitution Reactions, a chapter in Advances in Gas Phase Ion Chemistry, Vol. 3, edited by L. M. Babcock and N. G. Adams, JAI Press, Greenwich, CT (1998), pp. 125-156. W. L. Hase, H. Wang and G. H. Peslherbe Direct Dynamics Simulations of Reactive Systems, a chapter in Multidimensional Molecular Dynamics Methods, edited by D. L. Thompson, World Scientific Publishing, Inc., London (1998), pp. 143-189. K. Bolton, W. L. Hase and G. H. Peslherbe Integrating the Classical Equations of Motion, a chapter in Encyclopedia of Computational Chemistry, Vol. 2, edited by N. L. Allinger, Wiley, New York, NY (1998), pp. 1347-1360. K. Bolton and W. L. Hase Accurate Phase Space Theory and Molecular Dynamics Calculations of Aluminum Cluster Dissociation, a chapter in Theory of Atomic and Molecular Clusters, edited by J. Jellinek, Springer, New York, NY (1999), pp. 228-254. G. H. Peslherbe and W. L. Hase Monte Carlo Sampling for Classical Trajectory Simulations, a chapter in Monte Carlo Methods in Chemical Physics, Advances in Chemical Physics, Vol. 105, edited by D. M. Ferguson, J. I. Siepmann, and D. G. Truhlar, Wiley, New York, NY (1999), pp. 171-201. G. H. Peslherbe, H. Wang and W. L. Hase Hydrogen-Atom and Methyl-Radical Association with the Diamond {111} Surface, a chapter in Advances in Classical Trajectory Methods, Vol. 4, edited by W. L. Hase, JAI Press, Greenwich, CT (1999), pp. 189-233. W. L. Hase, P. de Sainte Claire and K. Song State-Specific Dynamics of Unimolecular Dissociation, a chapter in Comprehensive Chemical Kinetics, Vol. 39, Unimolecular Kinetics Part 1. The Reaction Step, edited by N.J.B. Green, Elsevier Science, Amsterdam, The Netherlands (2003), pp. 105-242. S. Y. Grebenshchikov, R. Schinke and W. L. Hase Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations, a chapter in Reviews in Computational Chemistry, Vol. 19, edited by K. B. Lipkowitz, R. Larter, and T. R. Cundari, Wiley, New York, NY (2003), pp.79-146. L. Sun and W. L. Hase