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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

  • Catalysis
  • Batch reactors
  • Catalysts
  • Piles
  • Rate constants

• 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

  • Methane
  • Oil and Gas Industry
  • Hydrates
  • Nucleation
  • nucleation

• 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

  • coefficients
  • oscillators
  • configurations
  • simulation

• 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

  • sampling
  • Sampling
  • kinetics
  • Fluxes
  • folding
• 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

  • Ice
  • Stochastic models
  • Nucleation
  • ice
  • Boundary layers

• 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

  • Catalyst supports
  • reactivity
  • catalysts
  • Catalysts
  • metathesis

• Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency

  Peters, B., Bolhuis, P. G., Mullen, R. G. & Shea, J. E., Feb 7 2013, In: Journal of Chemical Physics. 138, 5, 054106.

  Research output: Contribution to journal › Article › peer-review

  • Free energy
  • Energy barriers
  • Trajectories
  • Sampling
  • free energy

• 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

  • Free energy
  • Nucleation
  • free energy
  • nucleation
  • Water

• 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

  • methyltrioxorhenium VII
  • Chemical activation
  • activation
  • Water
  • water
• 2014

  Communication: An existence test for dividing surfaces without recrossing

  Mullen, R. G., Shea, J. E. & Peters, B., 2014, In: Journal of Chemical Physics. 140, 4, 041104.

  Research output: Contribution to journal › Article › peer-review

  • communication
  • Communication
  • equivalence
  • trajectories
  • Trajectories

• Methane clathrate hydrate nucleation mechanism by advanced molecular simulations

  Lauricella, M., Meloni, S., English, N. J., Peters, B. & Ciccotti, G., Oct 9 2014, In: Journal of Physical Chemistry C. 118, 40, p. 22847-22857 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Methane
  • clathrates
  • hydrates
  • Hydrates
  • Nucleation

• Nucleation near the eutectic point in a Potts-lattice gas model

  Agarwal, V. & Peters, B., Jan 1 2014, In: Journal of Chemical Physics. 140, 8, 084111.

  Research output: Contribution to journal › Article › peer-review

  • Eutectics
  • Nucleation
  • eutectics
  • Gases
  • nucleation

• Salting out the polar polymorph: Analysis by alchemical solvent transformation

  Duff, N., Dahal, Y. R., Schmit, J. D. & Peters, B., Jan 7 2014, In: Journal of Chemical Physics. 140, 1, 014501.

  Research output: Contribution to journal › Article › peer-review

  • glycine
  • Polymorphism
  • Glycine
  • nuclei
  • Sodium chloride

• Size-dependent surface free energy and Tolman-corrected droplet nucleation of TIP4P/2005 water

  Joswiak, M. N., Duff, N., Doherty, M. F. & Peters, B., Jan 1 2014, Engineering Sciences and Fundamentals 2014 - Core Programming Area at the 2014 AIChE Annual Meeting. AIChE, 1 p. (Engineering Sciences and Fundamentals 2014 - Core Programming Area at the 2014 AIChE Annual Meeting; vol. 2).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

• Solute Precipitate Nucleation: A Review of Theory and Simulation Advances

  Agarwal, V. & Peters, B., Apr 28 2014, Advances in Chemical Physics. Wiley-Blackwell, Vol. 155. p. 97-160 64 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

  • Methane
  • Calcium Carbonate
  • Nucleation
  • Precipitates
  • Lenses

• Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation

  Mullen, R. G., Shea, J. E. & Peters, B., Feb 11 2014, In: Journal of Chemical Theory and Computation. 10, 2, p. 659-667 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Ions
  • dissociation
  • coefficients
  • ions
  • trajectories
• 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

  • Adsorption
  • Nucleation
  • nucleation
  • Surface Tension
  • dosage

• 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

  • Trajectories
  • Rate constants
  • Nucleation
  • Electrons
  • trajectories

• 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

  • ethylene
  • Polymerization
  • Ethylene
  • Proton transfer
  • Catalysts

• 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

  • permutations
  • sampling
  • Sampling
  • Trajectories
  • Vacancies

• 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, Diemand, J., Toroz, D., Salvalaglio, M., Tipduangta, P., Sefcik, J., Booth, S., Rasmuson, A., Janbon, S., Ter Horst, J., Simone, E., Hammond, R., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Harris, K., Ristic, R., Kavanagh, A., Roberts, K., Breynaert, E., Myerson, A., Coquerel, G., Wu, D., Cölfen, H., Cuppen, H., Smets, M. & Wu, D. T., Jul 1 2015, In: Faraday Discussions. 179, p. 503-542 40 p.

  Research output: Contribution to journal › Comment/debate › peer-review

• Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates

  Zimmermann, N. E. R., Vorselaars, B., Quigley, D. & Peters, B., Oct 21 2015, In: Journal of the American Chemical Society. 137, 41, p. 13352-13361 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Sodium chloride
  • Nucleation
  • Ions
  • aqueous solution
  • nucleation

• 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

  • methyltrioxorhenium VII
  • Epoxidation
  • Alkenes
  • Ligands
  • Hydrogen peroxide

• Reexamining the evidence for proton transfers in ethylene polymerization

  Peters, B., Scott, S. L., Fong, A., Wang, Y. & Stiegman, A. E., Aug 4 2015, In: Proceedings of the National Academy of Sciences of the United States of America. 112, 31, p. E4160-E4161

  Research output: Contribution to journal › Article › peer-review

  Open Access

• 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

  • Catalyst supports
  • Activation energy
  • Atoms
  • catalysts
  • Catalysts

• 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, Turner, T., Back, K., Cuppen, H., Toroz, D., Sefcik, J., Lovelock, J., Hammond, R., Candoni, N., Simone, E., Ward, M., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Santiso, E., Wu, D. T., Roberts, K., Peters, B., Schroeder, S., Jones, F., Rasmuson, A., Cölfen, H., Zeglinski, J. & Salvalaglio, M., Jul 1 2015, In: Faraday Discussions. 179, p. 383-420 38 p.

  Research output: Contribution to journal › Comment/debate › peer-review

• 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

  • Ligands
  • trifluoromethanesulfonic acid
  • Hydrides
  • Copper
  • 1,10-phenanthroline
• 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

  • Nucleation
  • Free energy
  • nucleation
  • free energy
  • detachment

• 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

  • Nucleation
  • nucleation
  • Supersaturation
  • nuclei
  • Interfacial energy

• 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

  • field theory (physics)
  • Water
  • Free energy
  • water
  • free energy

• Ligand Exchange-Mediated Activation and Stabilization of a Re-Based Olefin Metathesis Catalyst by Chlorinated Alumina

  Gallo, A., Fong, A., Szeto, K. C., Rieb, J., Delevoye, L., Gauvin, R. M., Taoufik, M., Peters, B. & Scott, S. L., Oct 5 2016, In: Journal of the American Chemical Society. 138, 39, p. 12935-12947 13 p.

  Research output: Contribution to journal › Article › peer-review

  • methyltrioxorhenium VII
  • Alkenes
  • Ligands
  • Aluminum Oxide
  • Olefins

• 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

  • ethylene
  • Oxidation-Reduction
  • Polymerization
  • Ethylene
  • Electrons

• 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

  • Crystallization
  • Ice
  • Nucleation
  • ice
  • crystallization

• 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

  • Crystal growth
  • Crystallization
  • detachment
  • Dissolution
  • attachment

• 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

  • Trajectories
  • trajectories
  • Energy barriers
  • Free energy
  • Eigenvalues and eigenfunctions
• 2017

  A Career in Catalysis: Alexis T. Bell

  Celik, F. E., Peters, B., Coppens, M. O., McCormick, A., Hicks, R. F. & Ekerdt, J., Dec 1 2017, In: ACS Catalysis. 7, 12, p. 8628-8640 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Catalysis

• Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids

  Goldsmith, B. R., Peters, B., Johnson, J. K., Gates, B. C. & Scott, S. L., Nov 3 2017, In: ACS Catalysis. 7, 11, p. 7543-7557 15 p.

  Research output: Contribution to journal › Article › peer-review

  • Catalysts
  • Crystalline materials
  • Silicon Dioxide
  • Silica
  • Alumina

• 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

  • Polymorphism
  • Free energy
  • interpolation
  • Interpolation
  • free energy

• 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

  • Methane
  • hydrates
  • Molecular dynamics
  • Hydrates
  • Nucleation

• 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

  • Surface structure
  • Anisotropy
  • Crystal lattices
  • Crystals
  • Crystal growth

• 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

  • Growth kinetics
  • Nucleation
  • bursts
  • nucleation
  • kinetics

• Reaction Rate Theory and Rare Events

  Peters, B., Mar 22 2017, Elsevier. 619 p.

  Research output: Book/Report/Conference proceeding › Book

  • Reaction rates
  • Electric network analysis
  • Electron transitions
  • Computational chemistry
  • Catalysis

• 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

  • Ice
  • Temperature
  • Climate
  • Water
  • Weather

• 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

  • Oligomers
  • Chain length
  • Nucleation
  • oligomers
  • Volume fraction
• 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

  • ethylene
  • Catalyst supports
  • creation bond
  • Ethylene
  • Cycloaddition

• 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

  • Gibbs free energy
  • Polymorphism
  • Free energy
  • interpolation
  • Interpolation

• 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

  • Crystal growth
  • Crystallization
  • Sodium chloride
  • crystal growth
  • aqueous solutions

• Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces

  Joswiak, M. N., Doherty, M. F. & Peters, B., Jan 23 2018, In: Proceedings of the National Academy of Sciences of the United States of America. 115, 4, p. 656-661 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Ions
  • Kinetics
  • Alkalies
  • Protein Folding
  • Catalytic Domain

• 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

  • brine
  • brines
  • Sodium chloride
  • Nucleation
  • nucleation

• 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

  • Nucleation
  • Crystal growth
  • Crystallization
  • nucleation
  • predictions