Selected | 1965-1969 | 1970-1979 | 1980-1989 | 1990-1999 | 2000-Present

All publications can be accessed from the links above, organized by year. Below are 25 selected publications which represent the breadth of research in the Miller group.

Selected Publications

  1. W. H. Miller, Coupled Equations and the Minimum Principle for Collisions of an Atom and a Diatomic Molecule, Including Rearrangements, J. Chem. Phys. 50, 407-418 (1969).download pdf
  2. W. H. Miller, Semiclassical Theory of Atom-Diatom Collisions: Path Integrals and the Classical S-Matrix, J. Chem. Phys. 53, 1949-1959 (1970).download pdf
  3. W. H. Miller, The Classical S-Matrix: Numerical Application to Inelastic Collisions, J. Chem. Phys. 53, 3578-3587 (1970).download pdf
  4. W. H. Miller, The Classical S-Matrix: A More Detailed Study of Classically Forbidden Transitions in Inelastic Collisions, Chem. Phys. Lett. 7, 431-435 (1970).download pdf
  5. W. H. Miller, Classical-Limit Quantum Mechanics and the Theory of Molecular Collisions, Adv. Chem. Phys. 25, 69-177 (1974).
  6. W. H. Miller, Quantum Mechanical Transition State Theory and a New Semiclassical Model for Reaction Rate Constants, J. Chem. Phys. 61, 1823-1834 (1974).download pdf
  7. W. H. Miller, Semiclassical Limit of Quantum Mechanical Transition State Theory for Non-Separable Systems, J. Chem. Phys. 62, 1899-1906 (1975).download pdf
  8. H. D. Meyer and W. H. Miller, A Classical Analog for Electronic Degrees of Freedom in Non-Adiabatic Collision Processes, J. Chem. Phys. 70, 3214-3223 (1979).download pdf
  9. W. H. Miller, N. C. Handy and J. E. Adams, Reaction Path Hamiltonian for Polyatomic Molecules, J. Chem. Phys. 72, 99-112 (1980).download pdf
  10. C. J. Cerjan and W. H. Miller, On Finding Transition States, J. Chem. Phys. 75, 2800-2806 (1981).download pdf
  11. W. H. Miller, S. D. Schwartz, and J. W. Tromp, Quantum Mechanical Rate Constants for Bimolecular Reactions, J. Chem. Phys. 79, 4889-4898 (1983).download pdf
  12. J. Z. H. Zhang, S. I. Chu, and W. H. Miller, Quantum Scattering via the S-Matrix Version of the Kohn Variational Principle, J. Chem. Phys. 88, 6233-6239 (1988).download pdf
  13. J. Z. H. Zhang and W. H. Miller, Quantum Reactive Scattering via the S-Matrix Version of the Kohn Variational Principle:  Integral Cross Sections for H + H2(v1=j1=0) → H2(v2=1,j2=1,3) + H in the Energy Range Etotal = 0.9 eV - 1.4 eV, Chem. Phys. Lett. 153, 465-470 (1988).download pdf
  14. J. Z. H. Zhang and W. H. Miller, Quantum Reactive Scattering via the S-Matrix Version of the Kohn Variational Principle:  Differential and Integral Cross Sections for D + H2→ HD + H, J. Chem. Phys. 91, 1528-1547 (1989).download pdf
  15. T. Seideman and W. H. Miller, Calculation of the Cumulative Reaction Probability via a Discrete Variable Representation with Absorbing Boundary Conditions, J. Chem. Phys. 96, 4412-4422 (1992).download pdf
  16. U. Manthe, T. Seideman, and W. H. Miller, Full Dimensional Quantum Mechanical Calculation of the Rate Constant for the H2 + OH → H2O + H Reaction, J. Chem. Phys. 99, 10078-10081 (1993).download pdf
  17. W. H. Miller, Beyond Transition State Theory — A Rigorous Quantum Theory of Chemical Reaction Rates, Accts. Chem. Res. 26, 174-181 (1993).download pdf
  18. X. Sun and W. H. Miller, Semiclassical Initial Value Representation for Electronically Non Adiabatic Molecular Dynamics, J. Chem. Phys. 106, 6346-6353 (1997).download pdf
  19. W. H. Miller, "Direct" and "Correct" Calculation of Microcanonical and Canonical Rate Constants for Chemical Reactions, J. Phys. Chem. A 102, 793-806 (1998).download pdf
  20. W. H. Miller, Quantum and Semiclassical Theory of Chemical Reaction Rates, Faraday Disc. Chem. Soc. 110, 1-21 (1998).download pdf
  21. H. Wang, M. Thoss and W. H. Miller, Forward-Backward Initial Value Representation for the Calculation of Thermal Rate Constants for Reactions in Complex Molecular Systems, J. Chem. Phys. 112, 47-55 (2000).download pdf
  22. W. H. Miller, The Semiclassical Initial Value Representation:  A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations, J. Phys. Chem. A 105, 2942-2955 (2001).download pdf
  23. W. H. Miller, Y. Zhao, M. Ceotto and S. Yang, Quantum Instanton Approximation for Thermal Rate Constants of Chemical Reactions, J. Chem. Phys. 119, 1329-1342 (2003).download pdf
  24. T. Yamamoto and W. H. Miller, Path Integral Evaluation of the Quantum Instanton Rate Constant for Proton Transfer in a Polar Solvent, J. Chem. Phys. 122, 044106.1-13 (2005).download pdf
  25. W. H. Miller, Including Quantum Effects in the Dynamics of Complex (i.e., Large) Molecular Systems, J. Chem. Phys. 125 132305.1-8 (2006). download pdf
William H. Miller
Kenneth S. Pitzer Distinguished    Professor
Department of Chemistry
University of California, Berkeley, CA 94720-1460
Phone: 510-642-0653 
Fax:  510-642-6262
Email: millerwh at