Find Research outputs — University of Illinois Urbana-Champaign

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

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

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

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

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, 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

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

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

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

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

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

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

2014

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 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

2014

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

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

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

2020

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

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

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

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

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

2020

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 journal › Article › peer-review

2018

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

2016

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

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

2015

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

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

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

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

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

2018

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

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

2017

Reaction Rate Theory and Rare Events

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

Research output: Book/Report/Conference proceeding › Book

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

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 journal › Article › peer-review

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

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

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

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

2014

Understanding reactivity with reduced potential energy landscapes: Recent advances and new directions

Goldsmith, B. R., Fong, A. & Peters, B., 2014, Reaction Rate Constant Computations. Han, K. & Chu, T. (eds.). p. 213-232 20 p. (RSC Theoretical and Computational Chemistry Series).

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

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

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

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

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

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

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

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

2020

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

2015

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

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

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