Publications

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Journal Article

Mullen RGotchy, Shea J-E, Peters B. 2014. Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.

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.

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.

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.

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.

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.

Agarwal V, Peters B. 2014. Nucleation near the eutectic point in a Potts-lattice gas model. The Journal of Chemical Physics. 140:084111.

Khan SA, Godahewa SM, Wimalasiri PN, Thompson WH, Scott SL, Peters B. 2022. Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica. Chemistry of Materials.

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.

Joswiak MN, Peters B, Doherty MF. 2018. In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution. Crystal Growth & Design. 18:6302–6306.

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.

Khanna V, Anwar J, Frenkel D, Doherty MF, Peters B. 2021. Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants. The Journal of Chemical Physics. 154:164509.

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.

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. 2014. Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.

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.

Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.