Baron G Peters

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Research Output

2020

Grafting metal complexes onto amorphous supports: From elementary steps to catalyst site populations: Via kernel regression

Khan, S. A., Vandervelden, C. A., Scott, S. L. & Peters, B., Jan 2020, In : Reaction Chemistry and Engineering. 5, 1, p. 66-76 11 p.

Research output: Contribution to journalArticle

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 journalArticle

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 journalArticle

Site-averaged kinetics for catalysts on amorphous supports: An importance learning algorithm

Vandervelden, C. A., Khan, S. A., Scott, S. L. & Peters, B., Jan 2020, In : Reaction Chemistry and Engineering. 5, 1, p. 77-86 10 p.

Research output: Contribution to journalArticle

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 journalArticle

Open Access

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 journalArticle

Tandem Catalysts for Polyethylene Upcycling: A Simple Kinetic Model

Guironnet, D. & Peters, B. G., May 14 2020, In : Journal of Physical Chemistry A. 124, 19, p. 3935-3942 8 p.

Research output: Contribution to journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

Open Access

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 journalArticle

Open Access

Nonequilibrium Kink Density from One-Dimensional Nucleation for Step Velocity Predictions

Joswiak, M. N., Peters, B. & Doherty, M. F., Jan 1 2018, In : Crystal Growth and Design. 18, 2, p. 723-727 5 p.

Research output: Contribution to journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

Reaction Rate Theory and Rare Events

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

Research output: Book/Report/Conference proceedingBook

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

Open Access

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 journalArticle

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 journalArticle

Open Access

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 journalArticle

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 journalArticle

2015

A design equation for low dosage additives that accelerate nucleation

Poon, G. G., Seritan, S. & Peters, B. G., Jul 1 2015, In : Faraday Discussions. 179, p. 329-341 13 p.

Research output: Contribution to journalArticle

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 journalArticle

Open Access

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 journalArticle

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 journalArticle

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 journalComment/debate

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 journalArticle

Open Access

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 journalArticle

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 journalArticle

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 journalArticle

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 journalComment/debate

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 journalArticle

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 journalArticle

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 journalArticle

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 journalArticle

Salting out the polar polymorph: Analysis by alchemical solvent transformation

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

Research output: Contribution to journalArticle

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 proceedingConference 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 proceedingChapter

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

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

Research output: Contribution to journalArticle