Find Research outputs — University of Illinois Urbana-Champaign

2014

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

2017

Reaction Rate Theory and Rare Events

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

Research output: Book/Report/Conference proceeding › Book

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

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

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

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

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

Solvent reaction coordinate for an S_N2 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

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

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

2020

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

2016

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

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

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

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

2014

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

2013

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

2014

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

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

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

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

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

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

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

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

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

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

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

2020

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

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

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

2020

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

2015

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

2014

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

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

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

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

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

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

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

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

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

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

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

2017

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

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

2020

Catalytic upcycling of high-density polyethylene via a processive mechanism

Tennakoon, A., Wu, X., Paterson, A. L., Patnaik, S., Pei, Y., LaPointe, A. M., Ammal, S. C., Hackler, R. A., Heyden, A., Slowing, I. I., Coates, G. W., Delferro, M., Peters, B., Huang, W., Sadow, A. D. & Perras, F. A., Nov 2020, In: Nature Catalysis. 3, 11, p. 893-901 9 p.

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

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 journal › Article › peer-review

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 journal › Article › peer-review

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