B. Peters

发表

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

Chapter 7 – Potential energy surfaces and dynamics

B. Peters, 2017 .

The overdamped transmission coefficient: Recovering the true mean first passage time from an inaccurate reaction coordinate.

B. Peters, Ryan Yappert, Kartik Kamat, 2019, The Journal of chemical physics.

Reaction coordinates and mechanisms

B. Peters, 2017 .

Reaction Coordinates and Mechanistic Hypothesis Tests.

B. Peters, 2016, Annual review of physical chemistry.

Common features of extraordinary rate theories.

B. Peters, 2015, The journal of physical chemistry. B.

Transition path sampling for discrete master equations with absorbing states.

B. Peters, Nathan Eidelson, 2012, The Journal of chemical physics.

p(TP|q) peak maximization: Necessary but not sufficient for reaction coordinate accuracy

B. Peters, 2010 .

Competing nucleation pathways in a mixture of oppositely charged colloids: out-of-equilibrium nucleation revisited.

B. Peters, 2009, The Journal of chemical physics.

Using the histogram test to quantify reaction coordinate error.

B. Peters, 2006, The Journal of chemical physics.

Communication: Bubbles, crystals, and laser-induced nucleation.

M. Doherty, B. Peters, A. Wodtke, 2011, The Journal of chemical physics.

Asparagine deamidation: pH-dependent mechanism from density functional theory.

Bernhardt L Trout, Baron Peters, B. Trout, 2006, Biochemistry.

Critical length of a one-dimensional nucleus.

Mark N. Joswiak, M. Doherty, B. Peters, 2016, The Journal of chemical physics.

Solvent reaction coordinate for an SN2 reaction.

B. Peters, G. Schenter, C. Mundy, 2020, The Journal of chemical physics.

Continuous stochastic variables

B. Peters, 2017 .

Solute Precipitate Nucleation: A Review of Theory and Simulation Advances

B. Peters, V. Agarwal, 2014 .

Inertial likelihood maximization for reaction coordinates with high transmission coefficients

Baron Peters, B. Peters, 2012 .

Optimizing Nucleus Size Metrics for Liquid-Solid Nucleation from Transition Paths of Near-Nanosecond Duration.

B. Peters, G. Beckham, 2011, The journal of physical chemistry letters.

Discrete stochastic variables

B. Peters, 2017 .

A design equation for low dosage additives that accelerate nucleation.

Stefan Seritan, B. Peters, Geoffrey G. Poon, 2015, Faraday discussions.

Diffusion over barriers

B. Peters, 2017 .

Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids

B. Goldsmith, B. Peters, B. Gates, 2017 .

Secondary Effectiveness Factors and Solubility Effects for Catalytic Reactions in Series

B. Peters, 2020 .

Secondary effectiveness factors for catalytic reactions in series: extension to slab, cylindrical, and spherical geometries

B. Peters, Armin Shayesteh Zadeh, 2020 .

Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism.

B. Peters, V. Molinero, L. Lupi, 2016, The Journal of chemical physics.

A Stochastic Model for Nucleation in the Boundary Layer during Solvent Freeze-Concentration

B. Peters, Geoffrey G. Poon, 2013 .

Path sampling calculation of methane diffusivity in natural gas hydrates from a water-vacancy assisted mechanism.

Nils E. R. Zimmermann, J. Tester, B. Trout, 2008, Journal of the American Chemical Society.

A Career in Catalysis: Alexis T. Bell

John G. Ekerdt, Marc-Olivier Coppens, Fuat E. Celik, 2017 .

Isolated catalyst sites on amorphous supports: a systematic algorithm for understanding heterogeneities in structure and reactivity.

B. Goldsmith, B. Peters, E. D. Sanderson, 2013, The Journal of chemical physics.

Transition state theory

B. Peters, 2017 .

Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria.

M. Doherty, B. Peters, V. Khanna, 2020, The Journal of chemical physics.

Conformational Interconversion Kinetics, Boundary Layer Transport, and Crystal Growth Impedance

B. Peters, Armin Shayesteh Zadeh, 2022, Crystal Growth & Design.

Nucleation and Growth Kinetics from LaMer Burst Data.

B. Peters, J. Owen, Daniel B K Chu, 2017, The journal of physical chemistry. A.

Salting out the polar polymorph: analysis by alchemical solvent transformation.

B. Peters, J. Schmit, N. Duff, 2014, The Journal of chemical physics.

Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine.

B. Peters, N. Duff, 2011, The Journal of chemical physics.

Diabat method for polymorph free energies: Extension to molecular crystals.

S. Price, B. Peters, Kartik Kamat, 2020, The Journal of chemical physics.

Modeling Step Velocities and Edge Surface Structures during Growth of Non-Centrosymmetric Crystals

Carl J. Tilbury, Mark N. Joswiak, M. Doherty, 2017 .

Simple Model and Spectral Analysis for a Fluxional Catalyst: Intermediate Abundances, Pathway Fluxes, Rates, and Transients

B. Peters, 2022, ACS Catalysis.

Synthesis and characterization of a Cu14 hydride cluster supported by neutral donor ligands.

B. Goldsmith, B. Peters, Guang Wu, 2015, Chemistry.

Size-Controlled Nanoparticles Embedded in a Mesoporous Architecture Leading to Efficient and Selective Hydrogenolysis of Polyolefins.

Ryan A. Hackler, Anne M. LaPointe, Andreas Heyden, 2022, Journal of the American Chemical Society.

Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets.

Mark N. Joswiak, M. Doherty, B. Peters, 2016, The Journal of chemical physics.

Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica

B. Peters, S. Scott, W. Thompson, 2022, Chemistry of Materials.

Crystal nucleation: Rare made common and captured by Raman

B. Peters, 2022, Proceedings of the National Academy of Sciences of the United States of America.

Chapter 9 – Unimolecular reactions

B. Peters, 2017 .

Supersaturation rates and schedules: Nucleation kinetics from isothermal metastable zone widths

B. Peters, 2011 .

Predicting solubility and driving forces for crystallization using the absolute chemical potential route

M. Doherty, B. Peters, V. Khanna, 2022, Molecular Physics.

Catalytic upcycling of high-density polyethylene via a processive mechanism

Ryan A. Hackler, Anne M. LaPointe, S. C. Ammal, 2020, Nature Catalysis.

Computational Kinetic Discrimination of Ethylene Polymerization Mechanisms for the Phillips (Cr/SiO2) Catalyst

B. Peters, S. Scott, S. Ivry, 2015 .

Single atom catalysts on amorphous supports: A quenched disorder perspective.

B. Peters, S. Scott, 2015, The Journal of chemical physics.

Strictosidine synthase: mechanism of a Pictet-Spengler catalyzing enzyme.

B. Trout, B. Peters, S. Panjikar, 2008, Journal of the American Chemical Society.

Water-catalyzed activation of H2O2 by methyltrioxorhenium: a combined computational-experimental study.

B. Goldsmith, B. Peters, S. Scott, 2013, Inorganic chemistry.

One-Electron-Redox Activation of the Reduced Phillips Polymerization Catalyst, via Alkylchromium(IV) Homolysis: A Computational Assessment

B. Peters, S. Scott, Anthony Fong, 2016 .

Rate-Enhancing Roles of Water Molecules in Methyltrioxorhenium-Catalyzed Olefin Epoxidation by Hydrogen Peroxide.

Stefan Seritan, B. Goldsmith, B. Peters, 2015, Journal of the American Chemical Society.

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

B. Peters, S. Scott, C. Vandervelden, 2020 .

Polyethylene upcycling to long-chain alkylaromatics by tandem hydrogenolysis/aromatization

Anne M. LaPointe, B. Peters, Ryan Yappert, 2020, Science.

Transmission Coefficients, Committors, and Solvent Coordinates in Ion-Pair Dissociation.

Joan-Emma Shea, Baron Peters, Ryan Gotchy Mullen, 2014, Journal of chemical theory and computation.

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

Baron Peters, Anthony Fong, B. Peters, 2016, Journal of the American Chemical Society.

Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces

Mark N. Joswiak, M. Doherty, B. Peters, 2018, Proceedings of the National Academy of Sciences.

Accelerated Nucleation Due to Trace Additives: A Fluctuating Coverage Model.

B. Peters, Geoffrey G. Poon, 2016, The journal of physical chemistry. B.

Rate Expressions for Kink Attachment and Detachment During Crystal Growth

Carl J. Tilbury, Mark N. Joswiak, M. Doherty, 2016 .

A growing string method for determining transition states: comparison to the nudged elastic band and string methods.

A. Chakraborty, A. Bell, Andreas Heyden, 2004, The Journal of chemical physics.

Size-Dependent Surface Free Energy and Tolman-Corrected Droplet Nucleation of TIP4P/2005 Water.

Baron Peters, Mark N. Joswiak, M. Doherty, 2013, The journal of physical chemistry letters.

Nucleation in a Potts lattice gas model of crystallization from solution.

B. Peters, N. Duff, 2009, The Journal of chemical physics.

Chapter 3 – Rate laws

B. Peters, 2017 .

Crystal step edges with alternating rows of growth units: 1D nucleation and step velocity

Mark N. Joswiak, M. Doherty, B. Peters, 2022, Journal of Crystal Growth.

Role of Length Scale on Pressure Increase and Yield of Poly(vinyl butyral)–Barium Titanate–Platinum Multilayer Ceramic Capacitors during Binder Burnout

B. Peters, D. Viswanath, S. Lombardo, 2004 .

Performing solvation free energy calculations in LAMMPS using the decoupling approach

Michael F. Doherty, Vikram Khanna, Jacob I. Monroe, 2020, Journal of Computer-Aided Molecular Design.

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

David Quigley, Nils E. R. Zimmermann, Baron Peters, 2015, Journal of the American Chemical Society.

Diffusion Attachment Model for Long Helical Antifreeze Proteins to Ice.

B. Peters, V. Molinero, Kartik Kamat, 2021, Biomacromolecules.

Tandem Catalysts for Polyethylene Upcycling: a Simple Kinetic Model.

B. Peters, Damien Guironnet, 2020, The journal of physical chemistry. A.

Easy transition path sampling methods: flexible-length aimless shooting and permutation shooting.

Joan-Emma Shea, Baron Peters, Ryan Gotchy Mullen, 2015, Journal of chemical theory and computation.

Polyethylene in Dead-End Silica Nanopores: Forces and Mobility from Non-Equilibrium Statistical Mechanics and Exchange Spectroscopy Nuclear Magnetic Resonance

B. Peters, Frédéric A. Perras, A. L. Paterson, 2022, The Journal of Physical Chemistry C.

Mason–Weaver theory: Revised and extended for a semi-infinite domain

B. Peters, Ziqiu Chen, 2022, AIP Advances.

Chapter 21 – Nonadiabatic reactions

B. Peters, 2017 .

Deuteron Disintegration by Electrons

B. Peters, G. Richman, 1941 .

Processive Depolymerization Catalysts: A Population Balance Model for Chemistry’s “While” Loop

B. Peters, Ryan Yappert, Ryan D. Yappert, 2022, ACS Catalysis.

Predicted Properties of Active Catalyst Sites on Amorphous Silica: Impact of Silica Preoptimization Protocol

B. Peters, M. Caricato, C. Vandervelden, 2021, Industrial & Engineering Chemistry Research.

Mitosis method for directly calculating the interfacial free energy of nuclei

B. Peters, N. Duff, 2010 .

On the coupling between slow diffusion transport and barrier crossing in nucleation.

B. Peters, 2011, The Journal of chemical physics.

Homogeneous nucleation of methane hydrates: unrealistic under realistic conditions.

M. Doherty, B. Peters, V. Molinero, 2012, Journal of the American Chemical Society.

Ultrasmall amorphous zirconia nanoparticles catalyse polyolefin hydrogenolysis

Ryan A. Hackler, S. C. Ammal, Andreas Heyden, 2023, Nature Catalysis.

Role of stacking disorder in ice nucleation

Andrew H. Nguyen, B. Peters, V. Molinero, 2017, Nature.

Chapter 4 – Catalysis

B. Peters, 2017 .

Solid-solid phase equilibria in the NaCl-KCl system.

B. Peters, J. Anwar, Christian Leitold, 2020, The Journal of chemical physics.

Multiscale Models for Fibril Formation: Rare Events Methods, Microkinetic Models, and Population Balances

B. Peters, Armin Shayesteh Zadeh, 2021, Life.

Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5.

Andreas Heyden, Baron Peters, Alexis T Bell, 2005, The journal of physical chemistry. B.

NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates.

David Quigley, Nils E. R. Zimmermann, Eduardo Sanz, 2018, The Journal of chemical physics.

Kinetic coefficient for ice-water interface from simulated non-equilibrium relaxation at coexistence.

B. Peters, Ravi Kumar Reddy Addula, 2022, The Journal of chemical physics.

Mechanisms and Nucleation Rate of Methane Hydrate by Dynamical Nonequilibrium Molecular Dynamics

Niall J. English, G. Ciccotti, S. Meloni, 2017 .

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

Niall J. English, G. Ciccotti, S. Meloni, 2014 .

Chapter 12 – Tunneling

B. Peters, 2017 .

Evidence for a size dependent nucleation mechanism in solid state polymorph transformations.

Bernhardt L Trout, Baron Peters, Gregg T Beckham, 2008, The journal of physical chemistry. B.

Surface-mediated nucleation in the solid-state polymorph transformation of terephthalic acid.

Cindy Starbuck, Bernhardt L Trout, Narayan Variankaval, 2007, Journal of the American Chemical Society.

Mass transfer in catalytic depolymerization: external effectiveness factors and serendipitous processivity in stagnant and stirred melts

B. Peters, Jiankai Ge, 2023, Chemical Engineering Journal.

Molecular-level origins of biomass recalcitrance: decrystallization free energies for four common cellulose polymorphs.

Baron Peters, Gregg T Beckham, Michael E Himmel, 2011, The journal of physical chemistry. B.

Obtaining reaction coordinates by likelihood maximization.

B. Trout, B. Peters, 2006, The Journal of chemical physics.

Extensions to the likelihood maximization approach for finding reaction coordinates.

Bernhardt L Trout, Baron Peters, Gregg T Beckham, 2007, The Journal of chemical physics.

Chapter 13 – Reactive flux

B. Peters, 2017 .

Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populationsviakernel regression

B. Peters, S. Scott, C. Vandervelden, 2020 .

Recent advances in transition path sampling: accurate reaction coordinates, likelihood maximisation and diffusive barrier-crossing dynamics

B. Peters, 2010 .

Coupled Population Balance and Species Balance Models of Crystallization: Analytic Solutions and Data Fits

B. Peters, Vivekananda Bal, 2020 .

The Clathrate-Water Interface Is Oleophilic.

B. Peters, V. Molinero, Pavithra M Naullage, 2018, The journal of physical chemistry letters.

Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst.

B. Peters, C. Vandervelden, Salman A. Khan, 2020, The Journal of chemical physics.

Saddles on the energy landscape

B. Peters, 2017 .

Optimization of multi-layer ceramic capacitor geometry for maximum yield during binder burnout

B. Peters, S. Lombardo, 2001 .

Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory.

Baron Peters, Alexis T Bell, A. Chakraborty, 2004, The Journal of chemical physics.

Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants.

D. Frenkel, M. Doherty, B. Peters, 2021, The Journal of chemical physics.

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

Joan-Emma Shea, Peter G Bolhuis, Baron Peters, 2013, The Journal of chemical physics.

Gibbs free-energy differences between polymorphs via a diabat approach.

B. Peters, Kartik Kamat, 2018, The Journal of chemical physics.

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

B. Peters, V. Agarwal, 2014, The Journal of chemical physics.

On dimerization kinetics and boundary layer transport in crystal growth from dimers

B. Peters, Armin Shayesteh Zadeh, 2022, Journal of Crystal Growth.

In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution

Mark N. Joswiak, M. Doherty, B. Peters, 2018 .

Grote-Hynes theory

B. Peters, 2017 .

Diabat Interpolation for Polymorph Free-Energy Differences.

B. Peters, Kartik Kamat, 2017, The journal of physical chemistry letters.

Zirconium-Catalyzed C–H Alumination of Polyolefins, Paraffins, and Methane

Ryan A. Hackler, Anne M. LaPointe, B. Peters, 2023, Journal of the American Chemical Society.

Communication: an existence test for dividing surfaces without recrossing.

B. Peters, J. Shea, R. Mullen, 2014, The Journal of chemical physics.

Engulfment Avalanches and Thermal Hysteresis for Antifreeze Proteins on Supercooled Ice.

B. Peters, Hossam Farag, 2023, The journal of physical chemistry. B.

Solvent and additive interactions as determinants in the nucleation pathway: general discussion.

Changquan Calvin Sun, S. Schroeder, M. Mazzotti, 2015, Faraday discussions.

Soluble Oligomeric Nucleants: Simulations of Chain Length, Binding Strength, and Volume Fraction Effects.

C. Peter, B. Peters, V. Molinero, 2017, The journal of physical chemistry letters.

Free energy relationships

B. Peters, 2017 .

Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports.

B. Peters, C. Vandervelden, Salman A. Khan, 2023, Journal of chemical theory and computation.

Chapter 12 – Tunneling

B. Peters, 2017 .

Crystal Growth Impedance from Slow Conformer Interconversion in Bulk Solution

B. Peters, Armin Shayesteh Zadeh, 2022, Crystal Growth & Design.

Crystallization with Sinusoidal Modulation of Stirrer Speed: Frequency Response Analysis and Secondary Nucleation Kinetics

B. Peters, Vivekananda Bal, 2020 .

How fluxional reactants limit the accuracy/efficiency of infrequent metadynamics.

B. Peters, B. Dickson, Salman A. Khan, 2020, The Journal of chemical physics.

Estimating diffusivity along a reaction coordinate in the high friction limit: Insights on pulse times in laser-induced nucleation.

M. Doherty, B. Peters, B. Knott, 2009, The Journal of chemical physics.

Biasing a transition state search to locate multiple reaction pathways

Alexis T. Bell, Arup K. Chakraborty, Baron Peters, 2003 .

Broken bond models, magic-sized clusters, and nucleation theory in nanoparticle synthesis.

B. Peters, Howard Weatherspoon, 2023, The Journal of chemical physics.

Landau free energies and restricted averages

B. Peters, 2017 .

Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates.

Baron Peters, Alexis T Bell, A. Chakraborty, 2004, The Journal of chemical physics.

NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates.

Nils E. R. Zimmermann, C. Vega, E. Sanz, 2018, The Journal of chemical physics.

Chapter 16 – Kramers theory

Baron Peters, B. Peters, 2017 .

A simulation test of the optical Kerr mechanism for laser-induced nucleation.

M. Doherty, B. Peters, B. Knott, 2011, The Journal of chemical physics.

Optimizing Nucleus Size Metrics for Liquid-Solid Nucleation from Transition Paths of Near-Nanosecond Duration.

B. Peters, G. Beckham, 2011, The journal of physical chemistry letters.

Rate-Enhancing Roles of Water Molecules in Methyltrioxorhenium-Catalyzed Olefin Epoxidation by Hydrogen Peroxide.

B. Goldsmith, B. Peters, S. Scott, 2015, Journal of the American Chemical Society.

Bifunctional tandem catalytic upcycling of polyethylene to surfactant-range alkylaromatics

Anne M. LaPointe, B. Peters, G. Coates, 2023, Chem.

Population balance models for polymer upcycling: signatures of the mechanism in the molecular weight evolution

B. Peters, Ryan D. Yappert, 2022, Journal of Materials Chemistry A.