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323. W. H. Miller, Using Classical Mechanics in a Quantum Framework:  Perspective on "Semiclassical Description of Scattering,” Theo. Chem. Accts. 103, 236-237 (2000).
324. 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).
325. E. A. Coronado, V. S. Batista and W. H. Miller, Nonadiabatic Photodissociation Dynamics of ICN in the à Continuum: A Semiclassical Initial Value Representation Study, J. Chem. Phys. 112, 5566-5575 (2000).
326. M. Thoss, W. H. Miller and G. Stock, Semiclassical Description of Nonadiabatic Quantum Dynamics:  Application to the S₁-S₂ Conical Intersection in Pyrazine, J. Chem. Phys. 112, 10282-10292 (2000).
327. R. Gelabert, X. Gimenez, M. Thoss, H. Wang and W. H. Miller, A Log-Derivative Formulation of the Prefactor for the Semiclassical Herman-Kluk Propagator, J. Phys. Chem. A 104, 10321-10327 (2000).
328. V. Guallar, V. S. Batista and W. H. Miller, Semiclassical Molecular Dynamics Simulations of Intramolecular Proton Transfer in Photo-Excited 2-(2'-hydroxyphenyl-oxazole, J. Chem. Phys. 113, 9510-9522 (2000).
329. H. Wang, M. Thoss, K. Sorge, R. Gelabert, X. Gimenez and W. H. Miller, Semiclassical Description of Quantum Coherence Effects and Their Quenching:  A Forward-Backward Initial Value Representation Study, J. Chem. Phys. 114, 2562-2571 (2001).
330. R. Gelabert, X. Gimenez, M. Thoss, H. Wang and W. H. Miller, Semiclassical Description of Diffraction and Its Quenching by the Forward-Backward Version of the Initial Value Representation, J. Chem. Phys. 114, 2572-2579 (2001).
331. W. H. Miller, Autobiographical Sketch, J. Phys. Chem. A 105, 2487-2489 (2001).
332. W. H. Miller, Biographical Notes, J. Phys. Chem. A 105, 2490 (2001).
333. W. H. Miller, Research Group and Alumni, J. Phys. Chem. A 105, 2491 (2001).
334. W. H. Miller, Publications, J. Phys. Chem. A 105, 2492-2501 (2001).
335. 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).
336. M. Thoss, H. Wang and W. H. Miller, Generalized Forward-Backward Initial Value Representation for the Calculation of Correlation Functions in Complex Systems, J. Chem. Phys. 114, 9220-9235 (2001).
337. J. Xing, E. A. Coronado and W. H. Miller, Some New Classical and Semiclassical Models for Describing Tunneling Processes with Real-Valued Classical Trajectories, J. Phys. Chem. B 105, 6574-6578 (2001).
338. H. Wang, M. Thoss and W. H. Miller, Systematic Convergence in the Dynamical Hybrid Approach for Complex Systems:  A Numerically Exact Methodology, J. Chem. Phys. 115, 2979-2990 (2001).
339. M. Thoss, H. Wang and W. H. Miller, Self-Consistent Hybrid Approach for Complex Systems:  Application to the Spin-Boson Model with Debye Spectral Density, J. Chem. Phys. 115, 2991-3005 (2001).
340. H. Wang, D. E. Manolopoulos and W. H. Miller, Generalized Filinov Transformation of the Semiclassical Initial Value Representation, J. Chem. Phys. 115, 6317-6326 (2001).
341. W. H. Miller, Adding Quantum Effects to Classical Molecular Dynamics Simulations via the Semiclassical Initial Value Representation, SIMU Newsletter, Issue 3, 51-62 (2001).
342. E. A. Coronado, J. Xing, and W. H. Miller, Ultrafast Non-Adiabatic Dynamics of Systems with Multiple Surface Crossings:  A Test of the Meyer-Miller Hamiltonian with Semiclassical Initial Value Representation Methods, Chem. Phys. Lett. 349, 521-529 (2001).
343. W. H. Miller, Using the Semiclassical Initial Value Representation to Include Quantum Effects in Molecular Dynamics in Wide-Amplitude Rovibrational Bound States in Polyatomic Molecules, ed. I. N. Kozin, M. M. Law, and J. N. L. Connor, CCP6, Daresbury, UK, pp. 57-60 (2001).
344. W. H. Miller, An Alternate Derivation of the Herman-Kluk (Coherent State) Semiclassical Initial Value Representation of the Time Evolution Operator, Mol. Phys. 100, 397-400 (2002).
345. V. Guallar, D. L. Harris, V. S. Batista, and W. H. Miller, Proton Transfer Dynamics in the Activation of Cytochrome P450eryF, J. Am. Chem. Soc. 124, 1430-1437 (2002).
346. N. Makri and W. H. Miller, Coherent State Semiclassical Initial Value Representation for the Boltzmann Operator in Thermal Correlation Functions, J. Chem. Phys. 116, 9207-9212 (2002).
347. T. Yamamoto, H. Wang, and W. H. Miller, Combining Semiclassical Time Evolution and Quantum Boltzmann Operator to Evaluate Reactive Flux Correlation Function for Thermal Rate Constants of Complex Systems, J. Chem. Phys. 116, 7335-7349 (2002).
348. W. H. Miller, On the Relation between the Semiclassical Initial Value Representation and an Exact Quantum Expansion in Time-Dependent Coherent States, J. Phys. Chem. B 106, 8132-8135 (2002).
349. S. X. Sun and W. H. Miller, Statistical Sampling of Semiclassical Distributions:  Calculating Quantum Mechanical Effects Using Metropolis Monte Carlo, J. Chem. Phys. 117, 5522-5528 (2002).
350. Y. Zhao and W. H. Miller, Semiclassical (SC) Initial Value Representation (IVR) for the Boltzmann Operator in Thermal Rate Constants, J. Chem. Phys. 117, 9605-9610 (2002).
351. V. Guallar, B. F. Gherman, W. H. Miller, S. J. Lippard and R. A. Friesner, Dynamics of Alkane Hydroxylation at the Non-heme Diiron Center in Methane Monooxygenase, J. Am. Chem. Soc. 124, 3377-3384 (2002).
352. T. Yamamoto and W. H. Miller, Semiclassical Calculation of Thermal Rate Constants in Full Cartesian Space:  The Benchmark Reaction for D + H₂→ DH + H, J. Chem. Phys. 118, 2135-2152 (2003).
353. A. L. Kaledin and W. H. Miller, Time Averaging the Semiclassical Initial Value Representation for the Calculation of Vibrational Energy Levels, J. Chem. Phys. 118, 7174-7182 (2003).
354. 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).
355. A. L. Kaledin and W. H. Miller, Time Averaging the Semiclassical Initial Value Representation for the Calculation of Vibrational Energy Levels II:  Application to H₂CO, NH₃, CH₄, CH₂D₂, J. Chem. Phys. 119, 3078-3084 (2003).
356. C. Venkataraman and W. H. Miller, The Quantum Instanton (QI) Model for Chemical Reaction Rates: the ‘Simplest’ QI with One Dividing Surface, J. Phys. Chem. A 108, 3035-3039 (2004).
357. T. Yamamoto and W. H. Miller, On the Efficient Path Integral Evaluation of Thermal Rate Constants within the Quantum Instanton Approximation, J. Chem. Phys. 120, 3086-3099 (2004).
358. Y. Zhao, T. Yamamoto and W. H. Miller, Path Integral Calculation of Thermal Rate Constants within the Quantum Instanton Approximation: Application to the H+CH₄ → H₂+ CH₃ Hydrogen Abstraction Reaction in Full Cartesian Space, J. Chem. Phys. 120, 3100-3107 (2004).
359. M. Ceotto and W. H. Miller, Test of the Quantum Instanton Approximation for Thermal Rate Constants for Some Collinear Reactions, J. Chem. Phys. 120, 6356-6362 (2004).
360. C. Predescu and W. H. Miller, Optimal Choice of Dividing Surface for the Computation of Quantum Reaction Rates, J. Phys. Chem. B 109, 6491-6499 (2005).
361. Y. Li and W. H. Miller, Different Time Slices for Different Degrees of Freedom in Feynman Path Integration, Molec. Phys. 103, 203-208 (2005).
362. 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).
363. M. Ceotto, S. Yang and W. H. Miller, Quantum Reaction Rate from Higher Derivatives of the Thermal Flux-Flux Autocorrelation Function at Time Zero, J. Chem. Phys. 122, 044109.1-7 (2005).
364. W. H. Miller, Quantum Dynamics of Complex Molecular Systems, Proceedings of the National Academy of Sciences, 102, 6660-6664 (2005).
365. M. S. Small, C. Predescu and W. H. Miller, Quantifying the Extent of Recrossing Flux for Quantum Systems, Chem. Phys. 322, 151-159 (2006).
366. J. Vanicek, W. H. Miller, J. F. Castillo and F. J. Aoiz, Quantum Instanton Evaluation of the Kinetic Isotope Effects, J. Chem. Phys. 123, 054108.1-14 (2005).
367. J. Vanicek and W. H. Miller, Path Integral Evaluation of the Kinetic Isotope Effects Based on the Quantum Instanton Approximation, in Proceedings of the 8th International Conference on “Path Integrals, from Quantum Information to Cosmology,” (JINR Publishing, Dubna, Moscow, Russia) pp. 1-10 (2005).
368. S. Yang, T. Yamamoto, and W. H. Miller, Path-Integral Virial Estimator for Reaction Rate Calculation Based on the Quantum Instanton Approximation, J. Chem. Phys. 124, 084102-1-9 (2006).
369. Y. Li and W. H. Miller, Using a Family of Dividing Surfaces Normal to the Minimum Energy Path for Quantum Instanton Rate Constants, J. Chem. Phys. 125, 064104.1-8 (2006).
370. W. H. Miller, Including Quantum Effects in the Dynamics of Complex (i.e., Large) Molecular Systems, J. Chem. Phys. 125 132305.1-8 (2006).
371. J. Liu and W. H. Miller, Using the Thermal Gaussian Approximation for the Boltzmann Operator in Semiclassical Initial Value Time Correlation Functions, J. Chem. Phys. 125, 224104.1-13 (2006).
372. C. Venkataraman and W. H. Miller, Chemical Reaction Rates Using the Semiclassical Van-Vleck Initial Value Representation, J. Chem. Phys. 126, 094104.1-8 (2007).
373. J. Liu and W. H. Miller, Real Time Correlation Function in a Single Phase Space Integral -- Beyond the Linearized Semiclassical Initial Value Representation, J. Chem. Phys. 126, 234110.1-11 (2007).
374. N. Ananth, C. Venkataraman and W. H. Miller, Semiclassical Description of Electronically Non-Adiabatic Dynamics via the Initial Value Representation, J. Chem. Phys. 127, 084114.1-9 (2007).
375. J. Vanicek and W. H. Miller, Efficient Estimators for Quantum Instanton Evaluation of the Kinetic Isotope Effects: Application to the Intramolecular Hydrogen Transfer in Pentadiene, J. Chem. Phys. 127, 114309.1-9 (2007).
376. J. Liu and W. H. Miller, Linearized Semiclassical Initial Value Time Correlation Functions Using the Thermal Gaussian Approximation: Applications to Condensed Phase Systems, J. Chem. Phys. 127, 114506.1-10 (2007).
377. W. H. Miller, The Initial Value Representation of Semiclassical Theory: A Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations of Complex Molecular Systems, in Physical Biology -- From Atoms to Cells: 51st Conference on Chemical Research, eds. K. K. Phua and A. Zewail, Imperial College Press, London, UK, pp. 505-525 (2008).
378. J. Liu and W. H. Miller, Test of the Consistency of Various Linearized Semiclassical Initial Value Time Correlation Functions in Application to Inelastic Neutron Scattering from Liquid para-hydrogen, J. Chem. Phys. 128, 144511.1-15 (2008).
379. J. Liu and W. H. Miller, Linearized Semiclassical Initial Value Time Correlation Functions with Maximum Entropy Analytic Continuation, J. Chem. Phys. 129 124111.1-17 (2008).
380. W. H. Miller, Electronically Non-Adiabatic Dynamics via Semiclassical Initial Value Methods, J. Phys. Chem. A 113, 1405-1415 (2009).
381. G. Tao and W. H. Miller, Semiclassical description of Vibrational Quantum Coherence in a Three Dimensional I₂Ar_n (n≤6) Cluster: A Forward-Backward Initial Value Representation Implementation, J. Chem. Phys. 130, 184108.1-7 (2009).
382. J. Liu and W. H. Miller, A Simple Model for the Treatment of Imaginary Frequencies in Chemical Reaction Rates and Molecular Liquids, J. Chem. Phys. 131, 074113.1-19 (2009).
383. J. Liu, W. H. Miller, F. Paesani, W. Zhang and D. A. Case, Quantum Dynamical Effects in Liquid Water: A Semiclassical Study on the Diffusion and the Infrared Absorption Spectrum, J. Chem. Phys. (in press).
384. G. Tao and W. H. Miller , Gaussian Approximation for the Structure Function in Semiclassical Forward-Backward Initial Value Representations of Time Correlation Functions, J. Chem. Phys. (submitted).