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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).
2. W. H. Miller, Semiclassical Theory of Atom-Diatom Collisions: Path Integrals and the Classical S-Matrix, J. Chem. Phys. 53, 1949-1959 (1970).
3. W. H. Miller, The Classical S-Matrix: Numerical Application to Inelastic Collisions, J. Chem. Phys. 53, 3578-3587 (1970).
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).
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).
7. W. H. Miller, Semiclassical Limit of Quantum Mechanical Transition State Theory for Non-Separable Systems, J. Chem. Phys. 62, 1899-1906 (1975).
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).
9. W. H. Miller, N. C. Handy and J. E. Adams, Reaction Path Hamiltonian for Polyatomic Molecules, J. Chem. Phys. 72, 99-112 (1980).
10. C. J. Cerjan and W. H. Miller, On Finding Transition States, J. Chem. Phys. 75, 2800-2806 (1981).
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).
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).
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 E_total = 0.9 eV - 1.4 eV, Chem. Phys. Lett. 153, 465-470 (1988).
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).
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).
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).
17. W. H. Miller, Beyond Transition State Theory — A Rigorous Quantum Theory of Chemical Reaction Rates, Accts. Chem. Res. 26, 174-181 (1993).
18. X. Sun and W. H. Miller, Semiclassical Initial Value Representation for Electronically Non Adiabatic Molecular Dynamics, J. Chem. Phys. 106, 6346-6353 (1997).
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).
20. W. H. Miller, Quantum and Semiclassical Theory of Chemical Reaction Rates, Faraday Disc. Chem. Soc. 110, 1-21 (1998).
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).
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).
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).
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).
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).