Publications

Filters: Author is Doherty, Michael F  [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.
Joswiak MN, Doherty MF, Peters B.  2016.  Critical length of a one-dimensional nucleus. Journal of Chemical Physics. 145(21):6.
Landis S, Zhao Y, Doherty MF.  2020.  Digital design of crystalline solids. Computers & Chemical Engineering. 133:106637.
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.
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.
Zhao Y, Tilbury CJ, Landis S, Sun Y, Li J, Zhu P, Doherty MF.  2020.  A new software framework for implementing crystal growth models to materials of any crystallographic complexity. Crystal Growth & Design.
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.
Frumkin JA, Doherty MF.  2018.  Target bounds on reaction selectivity via Feinberg's CFSTR equivalence principle. AIChE Journal. 64:926–939.