Selected | 1965-1969 | 1970-1979 | 1980-1989 | 1990-1999 | 2000-2009 | 2010-Present

All publications can be accessed from the links above, organized by year. Below are 27 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. W. H. Miller, Recent Advances in Quantum Mechanical Reactive Scattering Theory, Including Comparison of Recent Experiments with Rigorous Calculations of State-to-State Cross Section for the H/D + H2→ H2/HD + H Reaction, Ann. Rev. Phys. Chem. 41, 245-281 (1990).download pdf
  14. 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
  15. 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
  16. W. H. Miller, Beyond Transition State Theory — A Rigorous Quantum Theory of Chemical Reaction Rates, Accts. Chem. Res. 26, 174-181 (1993).download pdf
  17. 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
  18. 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
  19. W. H. Miller, Quantum and Semiclassical Theory of Chemical Reaction Rates, Faraday Disc. Chem. Soc. 110, 1-21 (1998).download pdf
  20. 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
  21. 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
  22. 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
  23. S. J. Cotton and W. H. Miller, Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations: Application to Electronically Non-Adiabatic Processes, J. Chem. Phys. 139, 234112.1-9 (2013).
  24. W. H. Miller and S. J. Cotton, Classical Molecular Dynamics Simulation of Electronically Non-Adiabatic Processes, Faraday Discuss. 195, 9-30 (2016).
  25. S. J. Cotton and W. H. Miller, On the Adiabatic Representation of Meyer-Miller Electronic-Nuclear Dynamics, J. Chem. Phys. 147, 064112 (2017).
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@berkeley.edu