Publications
Filters: Author is Doherty, Michael F [Clear All Filters]
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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.
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2020. Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria. The Journal of Chemical Physics. 153:214504.
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2020. Digital design of crystalline solids. Computers & Chemical Engineering. 133:106637.
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2020. A new software framework for implementing crystal growth models to materials of any crystallographic complexity. Crystal Growth & Design.
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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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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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2018. Target bounds on reaction selectivity via Feinberg's CFSTR equivalence principle. AIChE Journal. 64:926–939.
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2016. Critical length of a one-dimensional nucleus. Journal of Chemical Physics. 145(21):6.