Baron G Peters

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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

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 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

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

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

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 journalArticle

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., Jul 1 2013, In : Journal of Chemical Physics. 138, 20, 204105.

Research output: Contribution to journalArticle

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 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., Dec 19 2013, In : Journal of Physical Chemistry Letters. 4, 24, p. 4267-4272 6 p.

Research output: Contribution to journalArticle

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 journalArticle