Filters: Author is Peters, Baron  [Clear All Filters]
Journal Article
Khanna V, Doherty MF, Peters B.  2020.  Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria. The Journal of Chemical Physics. 153:214504.
Mullen RGotchy, Shea J-E, Peters B.  2014.  Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.
Joswiak MN, Doherty MF, Peters B.  2016.  Critical length of a one-dimensional nucleus. Journal of Chemical Physics. 145(21):6.
Mullen RGotchy, Shea J-E, Peters B.  2015.  Easy Transition Path Sampling Methods: Flexible Length Aimless Shooting and Permutation Shooting. Journal of Chemical Theory and Computation.
Khan SA, Vandervelden CA, Scott SL, Peters B.  2020.  Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression. Reaction Chemistry & Engineering. 5:66–76.
Joswiak MN, Peters B, Doherty MF.  2018.  In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution. Crystal Growth & Design. 18:6302–6306.
Joswiak MN, Doherty MF, Peters B.  2018.  Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces. Proceedings of the National Academy of Sciences. :201713452.
Agarwal V, Peters B.  2014.  Nucleation near the eutectic point in a Potts-lattice gas model. The Journal of Chemical Physics. 140:084111.
Zimmermann NER, Vorselaars B, Quigley D, Peters B.  2015.  Nucleation of NaCl from aqueous solution: Critical sizes, ion-attachment kinetics, and rates. Journal of the American Chemical Society. 137:13352–13361.
Khanna V, Monroe JI, Doherty MF, Peters B.  2020.  Performing solvation free energy calculations in LAMMPS using the decoupling approach. Journal of Computer-Aided Molecular Design. :1–6.
Duff N, Dahal YRaj, Schmit JD, Peters B.  2014.  Salting out the polar polymorph: Analysis by alchemical solvent transformation. Journal of Chemical Physics. 140(1):014501.
Vandervelden CA, Khan SA, Scott SL, Peters B.  2020.  Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm. Reaction Chemistry & Engineering. 5:77–86.
Joswiak MN, Duff N, Doherty MF, Peters B.  2013.  Size-Dependent Surface Free Energy and Tolman-Corrected Droplet Nucleation of TIP4P/2005 Water. The Journal of Physical Chemistry Letters. 4:4267-4272.
Mullen RGotchy, Shea J-E, Peters B.  2014.  Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.