92. "The design of a processive polymer upcycling catalyst", A. L. Paterson, A. Tennakoon, X. Wu, S. Patnaik, Y. Pei, A. M. LaPointe, S. C. Ammal, R. A. Hackler, A. Heyden, I. I. Slowing, G. W. Coates, M. Delferro, M. Pruski, M. Pruski, B. Peters, W. Huang, A. D. Sadow, F. A. Perras, Nat. Chem., (in review).
91. "Secondary effectiveness factors and solubility effects for catalytic reactions in series", B. Peters, ACS Catal., (2019).
90. "Solid-solid phase equilibria in the NaCl-KCl system", J. Anwar, C. Leitold, B. Peters, J. Chem. Phys., (in press).
89. "Solvent reaction coordinate for an SN2 reaction", C. Leitold, C. J. Mundy, M. D. Baer, G. Schenter, B. Peters, J. Chem. Phys., (in review).
88. "Tandem catalysts for polyethylene upcycling: a simple kinetic model", D. Guironnet, B. Peters, J. Phys. Chem. B., (in review).
87. "Performing solvation free energy calculations in LAMMPS using the decoupling approach", V. Khanna, J. I. Monroe, M. F. Doherty, B. Peters, J. Comp. Aided Molec. Design, Feb. (2020).
86. "Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm", C. Vandervelden, S. A. Khan, S. L. Scott, B. Peters, React. Chem. Eng., 77-86 (2020).
85. "Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression", S. A. Khan, C. Vandervelden, S. L. Scott, B. Peters, React. Chem. Eng., 5, 66-76 (2020).
83. "Gibbs free energy differences between polymorphs via a diabat approach", K. Kamat, B. Peters, J. Chem. Phys. (2018).
82. "In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution", M. N. Joswiak, B. Peters, M. F. Doherty. Cryst. Growth Des., 18, 6302-6306 (2018)
81. "The Clathrate-Water Interface Is Oleophilic", A. A. Bertolazzo, P. M. Naullage, B. Peters, V. Molinero, J. Phys. Chem. Lett., (2018).
80. "NaCl nucleation from brine in seeded simulations: sources of uncertainty in rate estimates", N. E. R. Zimmermann, B. Vorselaars, J. R. Espinosa, D. Quigley, W. R. Smith, E. Sanz, C. Vega, B. Peters, J. Chem. Phys., 148, 222838 (2018).
79. "Desolvation Barriers in Ionic Crystal Growth: Kink Attachment/Detachment for NaCl in Water", M. N. Joswiak, M. F. Doherty, B. Peters, Proc. Nat. Acad. Sci., 115, 656-661, (2018).
[.zip of code/results] [GitHub repository of code/results]
78. "Non-Equilibrium Kink Density from 1D Nucleation for Step Velocity Predictions", M. N. Joswiak, B. Peters, M. F. Doherty, Crystal Growth & Design, 18, 723-727 (2018).
77. "Computational Support for Phillips Catalyst Initiation via Chromacyclopentane Homolysis", A. M. Fong, C. A. Vandervelden, S. L. Scott, B. Peters, ACS Catal. 8, 1728-1733 (2018).
76. "Soluble Oligomeric Nucleants: Simulations of Chain Length, Binding Strength, and Volume Fraction Effects", G. G. Poon, T. Lemke, V. Molinero, C. Peter, B. Peters, J. Phys. Chem. Lett. 8, 5815-20 (2017).
75. F. E. Celik, B. Peters, M. Coppens, A. V. McCormick, R. F. Hicks, and J. G. Ekerdt, "A Career in Catalysis: Alexis T. Bell", ACS Catal. 7, 8628-40 (2017).
74. "Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids”, B. R. Goldsmith, B. Peters, J. K. Johnson, B. C. Gates, S. L. Scott, ACS Catalysis, 7, 7543–7557 (2017).
73. "Mechanisms and Nucleation Rate of Methane-Hydrate by Nonequilibrium Molecular Dynamics”, M. Lauricella, G. Ciccotti, N. J. English, B. Peters, S. Meloni, J. Phys. Chem. C., 121, 24223–34 (2017).
72. "Role of Stacking Disorder in Ice Nucleation,” L. Lupi, R. Mullen, A. Nguyen, A. Hudait, M. Gruenwald, B. Peters, V. Molinero, Nature, 551, 218-22 (2017).
71. "Nucleation and Growth Kinetics from La Mer Burst Data”, D. Chu, J. S. Owen, B. Peters, J. Phys. Chem. A, 121, 7511–7517 (2017).
70. "Reaction Rate Theory and Rare Events," Baron Peters, Elsevier (2017)
69. "Modeling step velocities and edge surface structures during growth of non-centrosymmetric crystals," Carl J. Tilbury, Mark N. Joswiak, Baron Peters, and Michael F. Doherty, Crystal Growth & Design, 17, 2066-80 (2017)
68. "Diabat Interpolation for Polymorph Free Energy Differences," K. Kamat, B. Peters, J. Phys. Chem. Lett. 8, 655-60 (2017).
67. "Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets," M. N. Joswiak, M. F. Doherty, B. Peters, J. Chem. Phys. 145, 204703 (2016) .
66. "Ligand exchange-mediated activation and stabilization of a Re-based olefin metathesis catalyst by chlorinated alumina," A Gallo, A Fong, KC Szeto, J Rieb, L Delevoye, RM Gauvin, M Taoufik, B. Peters, S. L. Scott, J. Am. Chem. Soc. 138 (39), 12935 (2016).
65. "One-Electron Redox Activation of the Reduced Phillips Polymerization Catalyst via Alkylchromium(IV) Homolysis: A Computational Assessment," A. Fong, B. Peters, S. L. Scott, ACS Catalysis 6 (9), 6073-6085 (2016).
64. "Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism," L. Lupi, B. Peters, V. Molinero, J. Chem. Phys., 145 (21), 211910 (2016).
63. "Critical Length of a One-Dimensional Nucleus," M. N. Joswiak, M. F. Doherty, B. Peters, J. Chem. Phys., 145 (21), 211916 (2016).
62. "Rate Expressions for Kink Attachment and Detachment During Crystal Growth," J. Li, C. J. Tilbury, M. N. Joswiak, B. Peters, M. F. Doherty, Cryst. Growth Des. 16 (6), pp 3313–3322 (2016).
61. "Reaction Coordinates and Mechanistic Hypothesis Tests," B. Peters, Ann. Rev. Phys. Chem. 67, 669-690 (2016).
60. "Accelerated nucleation due to trace additives: a fluctuating coverage model," G. G. Poon, B. Peters, J. Phys. Chem. B. 120 (8), pp 1679–1684 (2015).
59. "Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates," N. E. R. Zimmermann, B. Vorselaars, D. Quigley, B. Peters, J. Am. Chem. Soc 137, 13352–13361 (2015).
58. "Nucleation in complex multi-component and multi-phase systems: general discussion," S. Price et al., Faraday Disc. 179, 503-542 (2015).
57. "Solvent and additive interactions as determinants in the nucleation pathway: general discussion," C. C. Sun et al.,Faraday Disc. 179, 383-420 (2015).
56. "Reexamining the evidence for proton transfers in ethylene polymerization," B. Peters, S. L. Scott, A. Fong, Y. Wang, A. E. Stiegman, Proc. Natl. Acad. Sci. 112, 31 (2015).
55. "Rate-enhancing roles of water molecules in methyltrioxorhenium-catalyzed olefin epoxidation by hydrogen peroxide," B. R. Goldsmith, T. Hwang, S. Seritan, B. Peters, S. L. Scott, J. Am. Chem. Soc. 137, 9604 (2015).
54. "Easy transition path sampling methods: Flexible length aimless shooting and permutation shooting," R. Mullen, J-E. Shea, B. Peters, J. Chem. Theory Comput. 11, 2421 (2015).
53. "Common features of extraordinary rate theories," B. Peters, J. Phys. Chem. B 119, 6349 (2015).
52. "Computational kinetic discrimination of ethylene polymerization mechanisms for the Phillips (Cr/SiO2) catalyst," A. Fong, Y. Yuan, S. Ivry, S. L. Scott, B. Peters, ACS Catal. 5, 3360 (2015).
51. "Single atom catalysts on amorphous supports: A quenched disorder perspective," B. Peters and S. L. Scott, J. Chem. Phys. 142, 104708 (2015).
50. "Synthesis and characterization of a Cu14 hydride cluster supported by neutral donor ligands," T-A. D. Nguyen, B. R. Goldsmith, H. T. Zaman, G.Wu, B. Peters, T. W. Hayton, Chem. Eur. J. 21, 5341 (2015).
49. "FD Nucleation: A design equation for low dosage additives that accelerate nucleation," G. G. Poon, S. Seritan, and B. Peters, Faraday Discuss. 179, 329 (2015).
48. "Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations," M. Lauricella, S. Meloni, N. J. English, B. Peters, and G. Ciccotti, J. Phys. Chem. C. 118, 22847 (2014).
47. Agarwal, V. and Peters, B. (2014). "Solute Precipitate Nucleation: A Review of Theory and Simulation Advances," In Stuart A. Rice & Aaron R. Dinner, Advances in Chemical Physics, V155 (pp. 97-160). New Jersey, USA, Wiley.
46. "Nucleation near the Eutectic Point in a Potts-Lattice Gas Model," V. Agarwal, and B. Peters, J. Chem. Phys. 140, 084111 (2014).
45. "An existence test for dividing surfaces without recrossing," R. G. Mullen, J-E. M. Shea, and B. Peters, J. Chem. Phys. 140, 041104 (2014).
44. "Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation," R. G. Mullen, J-E. M. Shea, and B. Peters, J. Chem. Theory Comput. 10, 659 (2014).
43. "Salting out the polar polymorph: analysis by alchemical solvent transformation," N. Duff, Y. R. Dahal, J. D. Schmit, and B. Peters, J. Chem. Phys. 140, 014501 (2014).
42. "Size dependent surface free Energy and Tolman corrected droplet nucleation of TIP4P/2005 water," M. Joswiak, N. Duff, M. Doherty, and B. Peters, J. Phys. Chem. Lett. 4, 4267 (2013).
41. "Water-catalyzed activation of H2O2 by methyltrioxorhenium: a combined computational-experimental study," T. Hwang, B. R. Goldsmith, B. Peters, and S. L. Scott, Inorg. Chem. 52, 13904 (2013).
40. Goldsmith, B. R., Fong, A., and Peters, B. (2013). "Understanding reactivity with reduced potential energy landscapes: recent advances and new directions." In K. Han & T. Chu, Reaction Rate Constant Computations: Theories and Applications (pp. 213-232). Cambridge, U.K., Royal Society of Chemistry.
39. "A Stochastic Model for Nucleation in the Boundary Layer during Solvent Freeze-Concentration," G. G Poon and B. Peters, Cryst. Growth Des. 13, 4642 (2013).
38. "Isolated catalyst sites on amorphous supports: a systematic algorithm for understanding heterogeneities in structure and reactivity," B. R. Goldsmith, E. D. Sanderson, D. Bean, and B. Peters, J. Chem. Phys. 138, 204105 (2013).
37. "Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency," B. Peters, P. G. Bolhuis, R. G. Mullen, and J. -E. Shea, J. Chem. Phys. 138, 054106 (2013).
36. "Homogeneous methane hydrate nucleation: unrealistic at realistic conditions," B. Knott, V. Molinero, M. Doherty, B. Peters, J. Am. Chem. Soc. 134, 19544 (2012).
35. "Inertial likelihood maximization for reaction coordinates with high transmission coefficients," B. Peters, Chem. Phys. Lett. 554, 248, (2012).
34. "Transition path sampling for discrete master equations with absorbing states," N. Eidelson, and B. Peters, J. Chem. Phys. 137, 094106 (2012).
33. "Headspace diffusion limitations on heterogeneous catalysis in unstirred batch reactors," B. Peters, Chem. Eng. Sci. 71, 367 (2012).
32. "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).
31. "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).
30. "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).
29. "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).
28. "On the coupling between slow diffusion transport and barrier crossing in nucleation," B. Peters, J. Chem. Phys. 135, 044107 (2011).
27. "Supersaturation rates and schedules: Nucleation kinetics from isothermal metastable zone widths," B. Peters, J. Cryst. Growth 317, 79 (2011).
26. "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).
25. "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).
24. "Recent advances in transition path sampling: accurate reaction coordinates, likelihood maximisation and diffusive barrier-crossing dynamics," B. Peters, Mol. Simul. 36, 1265 (2010).
23. "Mitosis method for directly calculating the interfacial free energy of nuclei," N. Duff, B. Peters, Mol. Simul. 46, 498 (2010).
22. "p(TP|q) peak maximization: Necessary but not sufficient for reaction coordinate accuracy," B. Peters, Chem. Phys. Lett. 494, 100 (2010).
21. "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).
20. "Competing nucleation pathways in a mixture of oppositely charged colloids: Out-of-equilibrium nucleation revisited," B. Peters, J. Chem. Phys. 131, 244103 (2009).
19. "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).
18. "Nucleation in a Potts lattice gas model of crystallization from solution," N. Duff, B. Peters, J. Chem. Phys. 131, 184101 (2009).
17. "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).
16. "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).
15. "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).
14. "Extensions to the maximum likelihood approach for obtaining reaction coordinates," B. Peters, G. Beckham, B. L. Trout, J. Chem. Phys. 127, 034109 (2007).
13. Anderson, B. J., Radhakrishnan, R., Peters, B., Borghi, G. P., Tester, J. W., & Trout, B. L. (2007). "Molecular Simulations of Gas Hydrate Nucleation." In W. Kuhs, Physics and Chemistry of Ice (pp. 1-12). Cambridge, U.K., Royal Society of Chemistry.
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).
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).
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).
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).