The Peters Group


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	2011 32. "Headspace diffusion limitations on heterogeneous catalysis in unstirred batch reactors"", B. Peters, Chem. Eng. Sci. in press (2012). 31. "Comment on "Towards Identification of the Reaction Coordinate Directly from the Transition State Ensemble using the Kernel PCA Method" by D. Antoniou and S. Schwartz, J. Phys. Chem. B. 115, 2465-2469 (2011)", B. Peters, J. Phys. Chem. B. 115, 12671 (2011). 30. "Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine", N. Duff, and B. Peters, J. Chem. Phys. 135, 134101 (2011). 29. "Optimizing Nucleus Size Metrics for Liquid-Solid Nucleation from Transition Paths of Near-Nanosecond Duration", G. T. Beckham, and B. Peters, J. Phys. Chem. Lett. 2, 1133 (2011). 28. "Communication: Bubbles, crystals, and laser-induced nucleation", B. C. Knott, J. L. Larue, A. M. Wodtke, M. F. Doherty, and B. Peters, J. Chem. Phys. 134, 171102 (2011). 27. "On the coupling between slow diffusion transport and barrier crossing in nucleation", B. Peters, J. Chem. Phys. 135, 044107 (2011). 26. "Supersaturation rates and schedules: Nucleation kinetics from isothermal metastable zone widths", B. Peters, J. Cryst. Growth 317, 79 (2011). 25. "A simulation test of the optical Kerr mechanism for laser-induced nucleation", B. C. Knott, B. Peters, and M. F. Doherty, J. Chem. Phys. 134, 154501 (2011). 24. "Molecular-Level Origins of Biomass Recalcitrance: Decrystallization Free Energies for Four Common Cellulose Polymorphs", G. T. Beckham, J. F. Matthews, B. Peters, Y. J. Bomble, M. E. Himmel, and M. F. Crowley, J. Phys. Chem. B 115, 4118 (2011). 2010 23. "Recent advances in transition path sampling: accurate reaction coordinates, likelihood maximisation and diffusive barrier-crossing dynamics", B. Peters, Mol. Simul. 36, 1265 (2010). 22. "Mitosis method for directly calculating the interfacial free energy of nuclei", N. Duff, B. Peters, Mol. Simul. 46, 498 (2010). 21. "p(TP\|q) peak maximization: Necessary but not sufficient for reaction coordinate accuracy", B. Peters, Chem. Phys. Lett. 494, 100 (2010). 20. "Transition-State Theory, Dynamics, and Narrow Time Scale Separation in the Rate-Promoting Vibrations Model of Enzyme Catalysis", B. Peters, J. Chem. Theory Comput. 6, 1447 (2010). 2009 19. "Competing nucleation pathways in a mixture of oppositely charged colloids: Out-of-equilibrium nucleation revisited", B. Peters, J. Chem. Phys. 131, 244103 (2009). 18. "Estimating diffusivity along a reaction coordinate in the high friction limit: Insights on pulse times in laser-induced nucleation", B. C. Knott, N. Duff, M. F. Doherty, B. Peters, J. Chem. Phys. 131, 224112 (2009). 17. "Nucleation in a Potts lattice gas model of crystallization from solution", N. Duff, B. Peters, J. Chem. Phys. 131, 184101 (2009). 2008 16. "Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism", B. Peters, N. E. R. Zimmerman, G. T. Beckham, J.W. Tester, B. L. Trout, J. Am. Chem. Soc. 130, 17342 (2008). 15. "Strictosidine Synthase: Mechanism of a Pictet-Spengler Catalyzing Enzyme", J. J. Maresh, L-A. Giddings, A. Friedrich, E. A. Loris, S. Panjikar, B. L. Trout, J. Stöckigt, B. Peters, S. E. O'Connor, J. Am. Chem. Soc. 130, 710, (2008). 14. "Evidence for size dependent nucleation mechanism in solid state polymorph transformations", G. Beckham, B. Peters, B. L. Trout, J. Phys. Chem. B. 112, 7460 (2008). 2007 13. "Extensions to the maximum likelihood approach for obtaining reaction coordinates", B. Peters, G. Beckham, B. L. Trout, J. Chem. Phys. 127, 034109 (2007). 12. "Surface mediated nucleation in the polymorph transformation of terephthalic acid", G. Beckham, B. Peters, N. Variankaval, C. Starbuck, B. L. Trout , J. Am. Chem. Soc. 129, 4714 (2007). 2006 11. "Asparagine deamidation: pH dependent mechanism from density functional theory" B. Peters, B. L. Trout, Biochemistry 45, 5384 (2006). 10. "Using the histogram test to quantify reaction coordinate error", B. Peters, J. Chem. Phys. 125, 241101 (2006). 9. "Obtaining reaction coordinates by likelihood maximization", B. Peters, B. L. Trout, J. Chem. Phys. 125, 054108 (2006). 8. " Advances in methods and algorithms in a modern quantum chemistry program package", J. Kong et al., Phys. Chem. Chem. Phys. 8, 3172 (2006). 2005 7. "Comprehensive DFT Study of nitrous oxide decomposition over FeZSM5" A. Heyden, B. Peters, A. T. Bell, F. J. Keil, J. Phys. Chem. B, 109, 1857 (2005). 2004 6. "Rate constants from the reaction path Hamiltonian II: non-separable semiclassical transition state theory" B. Peters, A. T. Bell, A. Chakraborty, J. Chem. Phys. 121, 4461 (2004). 5. "Rate constants from the reaction path Hamiltonian I: reactive flux simulations for dynamically correct rates" B. Peters, A. T. Bell, A. Chakraborty, J. Chem. Phys. 121, 4453 (2004). 4. "A growing string method for locating transition states: comparison to NEB and string methods" B. Peters, A. Heyden, A. T. Bell, A. Chakraborty, J. Chem. Phys. 120, 7877 (2004). 2003 3. "Biasing a transition state search to locate multiple reaction pathways" B. Peters, W. Z. Liang, A. T. Bell, A. Chakraborty, J.Chem.Phys. 118, 9533 (2003). 2000 2. "Optimization of multi-layer ceramic capacitor geometry for maximum yield during binder burnout", B. Peters, S.J.Lombardo, J. Mat. Sci.-Materials in Elec. 12, 403 (2000). 1. "Role of length-scale on pressure increase and yield of PVB-BaTiO3-Pt multilayer ceramic capacitors during binder burnout", L.C.K.Liau, B.Peters, D. S. Kreuger, A. Gordon, D.S.Viswanath, S. J. Lombardo, J. Am. Ceramic Soc. 83, 2645 (2000).