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2017
Reaction Rate Theory and Rare Events
Peters, B., Mar 22 2017, Elsevier. 619 p.Research output: Book/Report/Conference proceeding › Book
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2013
A stochastic model for nucleation in the boundary layer during solvent freeze-concentration
Poon, G. G. & Peters, B., Nov 6 2013, In: Crystal Growth and Design. 13, 11, p. 4642-4647 6 p.Research output: Contribution to journal › Article › peer-review
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Water-catalyzed activation of H2O2 by methyltrioxorhenium: A combined computational-experimental study
Hwang, T., Goldsmith, B. R., Peters, B. & Scott, S. L., Dec 16 2013, In: Inorganic Chemistry. 52, 24, p. 13904-13917 14 p.Research output: Contribution to journal › Article › peer-review
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2017
Nucleation and Growth Kinetics from LaMer Burst Data
Chu, D. B. K., Owen, J. S. & Peters, B., Oct 12 2017, In: Journal of Physical Chemistry A. 121, 40, p. 7511-7517 7 p.Research output: Contribution to journal › Article › peer-review
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2018
Nonequilibrium Kink Density from One-Dimensional Nucleation for Step Velocity Predictions
Joswiak, M. N., Peters, B. & Doherty, M. F., Feb 7 2018, In: Crystal Growth and Design. 18, 2, p. 723-727 5 p.Research output: Contribution to journal › Article › peer-review
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2016
Rate Expressions for Kink Attachment and Detachment during Crystal Growth
Li, J., Tilbury, C. J., Joswiak, M. N., Peters, B. & Doherty, M. F., Jun 1 2016, In: Crystal Growth and Design. 16, 6, p. 3313-3322 10 p.Research output: Contribution to journal › Article › peer-review
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2018
In silico crystal growth rate prediction for NaCl from aqueous solution
Joswiak, M. N., Peters, B. & Doherty, M. F., Oct 3 2018, In: Crystal Growth and Design. 18, 10, p. 6302-6306 5 p.Research output: Contribution to journal › Article › peer-review
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The Clathrate-Water Interface Is Oleophilic
Bertolazzo, A. A., Naullage, P. M., Peters, B. & Molinero, V., Jun 21 2018, In: Journal of Physical Chemistry Letters. 9, 12, p. 3224-3231 8 p.Research output: Contribution to journal › Article › peer-review
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2016
Critical length of a one-dimensional nucleus
Joswiak, M. N., Doherty, M. F. & Peters, B., Dec 7 2016, In: Journal of Chemical Physics. 145, 21, 211916.Research output: Contribution to journal › Article › peer-review
Open Access -
Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets
Joswiak, M. N., Do, R., Doherty, M. F. & Peters, B., Nov 28 2016, In: Journal of Chemical Physics. 145, 20, 204703.Research output: Contribution to journal › Article › peer-review
Open Access -
2019
The overdamped transmission coefficient: Recovering the true mean first passage time from an inaccurate reaction coordinate
Yappert, R., Kamat, K. & Peters, B., Nov 14 2019, In: Journal of Chemical Physics. 151, 18, 184108.Research output: Contribution to journal › Article › peer-review
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2020
Solvent reaction coordinate for an SN2 reaction
Leitold, C., Mundy, C. J., Baer, M. D., Schenter, G. K. & Peters, B., Jul 14 2020, In: Journal of Chemical Physics. 153, 2, 024103.Research output: Contribution to journal › Article › peer-review
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How fluxional reactants limit the accuracy/efficiency of infrequent metadynamics
Khan, S. A., Dickson, B. M. & Peters, B., Aug 7 2020, In: Journal of Chemical Physics. 153, 5, 054125.Research output: Contribution to journal › Article › peer-review
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2018
Gibbs free-energy differences between polymorphs via a diabat approach
Kamat, K. & Peters, B., Dec 7 2018, In: Journal of Chemical Physics. 149, 21, 214106.Research output: Contribution to journal › Article › peer-review
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2013
Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity
Goldsmith, B. R., Sanderson, E. D., Bean, D. & Peters, B., May 28 2013, In: Journal of Chemical Physics. 138, 20, 204105.Research output: Contribution to journal › Article › peer-review
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2020
Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst
Vandervelden, C. A., Khan, S. A. & Peters, B., Dec 28 2020, In: Journal of Chemical Physics. 153, 24, 244120.Research output: Contribution to journal › Article › peer-review
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2016
Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism
Lupi, L., Peters, B. & Molinero, V., Dec 7 2016, In: Journal of Chemical Physics. 145, 21, 211910.Research output: Contribution to journal › Article › peer-review
Open Access -
2012
Inertial likelihood maximization for reaction coordinates with high transmission coefficients
Peters, B., Dec 3 2012, In: Chemical Physics Letters. 554, p. 248-253 6 p.Research output: Contribution to journal › Article › peer-review
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2020
Tandem Catalysts for Polyethylene Upcycling: A Simple Kinetic Model
Guironnet, D. & Peters, B., May 14 2020, In: Journal of Physical Chemistry A. 124, 19, p. 3935-3942 8 p.Research output: Contribution to journal › Article › peer-review
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2015
Solvent and additive interactions as determinants in the nucleation pathway: General discussion
Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., Lewtas, K., Myerson, A., Pan, H., Coquerel, G., Van Den Ende, J., Meekes, H., Mazzotti, M., Rosbottom, I., Taulelle, F., Black, S., Mackenzie, A., Janbon, S., Vekilov, P., Threlfall, T. & 26 others, , Jul 1 2015, In: Faraday Discussions. 179, p. 383-420 38 p.Research output: Contribution to journal › Comment/debate › peer-review
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2020
Secondary Effectiveness Factors and Solubility Effects for Catalytic Reactions in Series
Peters, B., Apr 3 2020, In: ACS Catalysis. 10, 7, p. 4319-4325 7 p.Research output: Contribution to journal › Article › peer-review
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2018
Computational Support for Phillips Catalyst Initiation via Cr-C Bond Homolysis in a Chromacyclopentane Site
Fong, A., Vandervelden, C., Scott, S. L. & Peters, B., Mar 2 2018, In: ACS Catalysis. 8, 3, p. 1728-1733 6 p.Research output: Contribution to journal › Article › peer-review
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2015
Computational kinetic discrimination of ethylene polymerization mechanisms for the Phillips (Cr/SiO2) catalyst
Fong, A., Yuan, Y., Ivry, S. L., Scott, S. L. & Peters, B., Jun 5 2015, In: ACS Catalysis. 5, 6, p. 3360-3374 15 p.Research output: Contribution to journal › Article › peer-review
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2017
Role of stacking disorder in ice nucleation
Lupi, L., Hudait, A., Peters, B., Grünwald, M., Gotchy Mullen, R., Nguyen, A. H. & Molinero, V., Nov 8 2017, In: Nature. 551, 7679, p. 218-222 5 p.Research output: Contribution to journal › Article › peer-review
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2015
Rate-enhancing roles of water molecules in methyltrioxorhenium-catalyzed olefin epoxidation by hydrogen peroxide
Goldsmith, B. R., Hwang, T., Seritan, S., Peters, B. & Scott, S. L., Aug 5 2015, In: Journal of the American Chemical Society. 137, 30, p. 9604-9616 13 p.Research output: Contribution to journal › Article › peer-review
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2016
Reaction Coordinates and Mechanistic Hypothesis Tests
Peters, B., May 27 2016, In: Annual Review of Physical Chemistry. 67, p. 669-690 22 p.Research output: Contribution to journal › Article › peer-review
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2020
Coupled Population Balance and Species Balance Models of Crystallization: Analytic Solutions and Data Fits
Bal, V. & Peters, B., 2020, (Accepted/In press) In: Crystal Growth and Design.Research output: Contribution to journal › Article › peer-review
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Diabat method for polymorph free energies: Extension to molecular crystals
Kamat, K., Guo, R., Reutzel-Edens, S. M., Price, S. L. & Peters, B., Dec 28 2020, In: Journal of Chemical Physics. 153, 24, 244105.Research output: Contribution to journal › Article › peer-review
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Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria
Khanna, V., Doherty, M. F. & Peters, B., Dec 7 2020, In: Journal of Chemical Physics. 153, 21, 214504.Research output: Contribution to journal › Article › peer-review
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2012
Transition path sampling for discrete master equations with absorbing states
Eidelson, N. & Peters, B., Sep 7 2012, In: Journal of Chemical Physics. 137, 9, 094106.Research output: Contribution to journal › Article › peer-review
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2020
Solid-solid phase equilibria in the NaCl-KCl system
Anwar, J., Leitold, C. & Peters, B., Apr 14 2020, In: Journal of Chemical Physics. 152, 14, 144109.Research output: Contribution to journal › Article › peer-review
Open Access -
Polyethylene upcycling to long-chain alkylaromatics by tandem hydrogenolysis/aromatization
Zhang, F., Zeng, M., Yappert, R. D., Sun, J., Lee, Y. H., LaPointe, A. M., Peters, B., Abu-Omar, M. M. & Scott, S. L., Oct 23 2020, In: Science. 370, 6515, abc5441.Research output: Contribution to journal › Article › peer-review
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2015
Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting
Mullen, R. G., Shea, J. E. & Peters, B., Jun 9 2015, In: Journal of Chemical Theory and Computation. 11, 6, p. 2421-2428 8 p.Research output: Contribution to journal › Article › peer-review
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2017
Soluble Oligomeric Nucleants: Simulations of Chain Length, Binding Strength, and Volume Fraction Effects
Poon, G. G., Lemke, T., Peter, C., Molinero, V. & Peters, B., Dec 7 2017, In: Journal of Physical Chemistry Letters. 8, 23, p. 5815-5820 6 p.Research output: Contribution to journal › Article › peer-review
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2016
One-Electron-Redox Activation of the Reduced Phillips Polymerization Catalyst, via Alkylchromium(IV) Homolysis: A Computational Assessment
Fong, A., Peters, B. & Scott, S. L., Sep 2 2016, In: ACS Catalysis. 6, 9, p. 6073-6085 13 p.Research output: Contribution to journal › Article › peer-review
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2015
A design equation for low dosage additives that accelerate nucleation
Poon, G. G., Seritan, S. & Peters, B., Jul 1 2015, In: Faraday Discussions. 179, p. 329-341 13 p.Research output: Contribution to journal › Article › peer-review
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Nucleation in complex multi-component and multi-phase systems: General discussion
Price, S., Rimez, B., Sun, W., Peters, B., Christenson, H., Hughes, C., Sun, C. C., Veesler, S., Pan, H., Brandel, C., Biscans, B., Meekes, H., Rosbottom, I., Roth, W. J., Seton, L., Taulelle, F., Black, S., Threlfall, T., Vekilov, P., Poornachary, S. & 27 others, , Jul 1 2015, In: Faraday Discussions. 179, p. 503-542 40 p.Research output: Contribution to journal › Comment/debate › peer-review
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2020
Secondary effectiveness factors for catalytic reactions in series: Extension to slab, cylindrical, and spherical geometries
Shayesteh Zadeh, A. & Peters, B., Oct 2020, In: Reaction Chemistry and Engineering. 5, 10, p. 2003-2008 6 p.Research output: Contribution to journal › Article › peer-review
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2016
Accelerated Nucleation Due to Trace Additives: A Fluctuating Coverage Model
Poon, G. G. & Peters, B., Mar 3 2016, In: Journal of Physical Chemistry B. 120, 8, p. 1679-1684 6 p.Research output: Contribution to journal › Article › peer-review
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2012
Homogeneous nucleation of methane hydrates: Unrealistic under realistic conditions
Knott, B. C., Molinero, V., Doherty, M. F. & Peters, B., Dec 5 2012, In: Journal of the American Chemical Society. 134, 48, p. 19544-19547 4 p.Research output: Contribution to journal › Article › peer-review
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2015
Common features of extraordinary rate theories
Peters, B., May 28 2015, In: Journal of Physical Chemistry B. 119, 21, p. 6349-6356 8 p.Research output: Contribution to journal › Article › peer-review
Open Access -
2017
Mechanisms and Nucleation Rate of Methane Hydrate by Dynamical Nonequilibrium Molecular Dynamics
Lauricella, M., Ciccotti, G., English, N. J., Peters, B. & Meloni, S., Nov 2 2017, In: Journal of Physical Chemistry C. 121, 43, p. 24223-24234 12 p.Research output: Contribution to journal › Article › peer-review
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Diabat Interpolation for Polymorph Free-Energy Differences
Kamat, K. & Peters, B., Feb 2 2017, In: Journal of Physical Chemistry Letters. 8, 3, p. 655-660 6 p.Research output: Contribution to journal › Article › peer-review
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2013
Size-dependent surface free energy and tolman-corrected droplet nucleation of TIP4P/2005 water
Joswiak, M. N., Duff, N., Doherty, M. F. & Peters, B., Dec 19 2013, In: Journal of Physical Chemistry Letters. 4, 24, p. 4267-4272 6 p.Research output: Contribution to journal › Article › peer-review
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2017
Modeling Step Velocities and Edge Surface Structures during Growth of Non-Centrosymmetric Crystals
Tilbury, C. J., Joswiak, M. N., Peters, B. G. & Doherty, M. F., Apr 5 2017, In: Crystal Growth and Design. 17, 4, p. 2066-2080 15 p.Research output: Contribution to journal › Article › peer-review
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2015
Single atom catalysts on amorphous supports: A quenched disorder perspective
Peters, B. & Scott, S. L., Mar 14 2015, In: Journal of Chemical Physics. 142, 10, 104708.Research output: Contribution to journal › Article › peer-review
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2018
NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
Zimmermann, N. E. R., Vorselaars, B., Espinosa, J. R., Quigley, D., Smith, W. R., Sanz, E., Vega, C. & Peters, B., Jun 14 2018, In: Journal of Chemical Physics. 148, 22, 222838.Research output: Contribution to journal › Article › peer-review
Open Access -
2015
Synthesis and characterization of a Cu14 hydride cluster supported by neutral donor ligands
Nguyen, T. A. D., Goldsmith, B. R., Zaman, H. T., Wu, G., Peters, B. & Hayton, T. W., Mar 27 2015, In: Chemistry - A European Journal. 21, 14, p. 5341-5344 4 p.Research output: Contribution to journal › Article › peer-review
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2020
Performing solvation free energy calculations in LAMMPS using the decoupling approach
Khanna, V., Monroe, J. I., Doherty, M. F. & Peters, B., Jun 1 2020, In: Journal of Computer-Aided Molecular Design. 34, 6, p. 641-646 6 p.Research output: Contribution to journal › Article › peer-review
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2012
Headspace diffusion limitations on heterogeneous catalysis in unstirred batch reactors
Peters, B., Mar 26 2012, In: Chemical Engineering Science. 71, p. 367-374 8 p.Research output: Contribution to journal › Article › peer-review