Publications
Filters: Author is Peters, Baron [Clear All Filters]
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2020. Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression. Reaction Chemistry & Engineering. 5:66–76.
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2020. Performing solvation free energy calculations in LAMMPS using the decoupling approach. Journal of Computer-Aided Molecular Design. :1–6.
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2020. Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm. Reaction Chemistry & Engineering. 5:77–86.
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2018. In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution. Crystal Growth & Design. 18:6302–6306.
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2018. Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces. Proceedings of the National Academy of Sciences. :201713452.
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2016. Critical length of a one-dimensional nucleus. Journal of Chemical Physics. 145(21):6.
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2015. Easy Transition Path Sampling Methods: Flexible Length Aimless Shooting and Permutation Shooting. Journal of Chemical Theory and Computation.
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2015. Nucleation of NaCl from aqueous solution: Critical sizes, ion-attachment kinetics, and rates. Journal of the American Chemical Society. 137:13352–13361.
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2014. Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.
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2014. Nucleation near the eutectic point in a Potts-lattice gas model. The Journal of Chemical Physics. 140:084111.
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2014. Salting out the polar polymorph: Analysis by alchemical solvent transformation. Journal of Chemical Physics. 140(1):014501.
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2014. Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.
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2013. Size-Dependent Surface Free Energy and Tolman-Corrected Droplet Nucleation of TIP4P/2005 Water. The Journal of Physical Chemistry Letters. 4:4267-4272.