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This page will host a list of all major projects, research publications, and presentations the I have been involved with, however I am yet to get around to completing it! Feel free to browse the various social links available (LinkedIn, GitHub, Google Scholar) to get a rough idea.

Publications

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions - Di Pasquale, Nicodemo; Davie, Stuart J; Popelier, Paul LA: The Journal of Chemical Physics, 148(24), 241724, 2018
The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature - Davie, Stuart J; Maxwell, Peter I; Popelier, Paul LA: Physical Chemistry Chemical Physics, 19(31), 20941--20948, 2017
Geometry Optimization with Machine Trained Topological Atoms - Zielinski, Francois; Maxwell, Peter I; Fletcher, Timothy L; Davie, Stuart J; Di Pasquale, Nicodemo; Cardamone, Salvatore; Mills, Matthew JL; Popelier, Paul LA: Scientific reports, 7(1), 12817, 2017
Optimization algorithms in optimal predictions of atomistic properties by kriging - Di Pasquale, Nicodemo; Davie, Stuart J; Popelier, Paul LA: Journal of chemical theory and computation, 12(4),1499--1513,2016
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer - Davie, Stuart J; Di Pasquale, Nicodemo; Popelier, Paul LA: Journal of computational chemistry, 37(27), 2409--2422, 2016
Kriging atomic properties with a variable number of inputs, Davie, Stuart J; Di Pasquale, Nicodemo; Popelier, Paul LA: The Journal of chemical physics}, 145(10), 104104, 2016
FEREBUS: Highly parallelized engine for kriging training - Di Pasquale, Nicodemo; Bane, Michael; Davie, Stuart J; Popelier, Paul LA: Journal of computational chemistry, 37(29), 2606--2616, 2016
Prediction of intramolecular polarization of aromatic amino acids using kriging machine learning - Fletcher, Timothy L; Davie, Stuart J; Popelier, Paul LA: Journal of chemical theory and computation,10(9),3708--3719,2014
Applicability of optimal protocols and the Jarzynski equality - Davie, Stuart J; Jepps, Owen G; Rondoni, Lamberto; Reid, James C; Searles, Debra J: Physica Scripta, 89(4), 048002, 2014
Free Energy Calculations with Reduced Potential Cutoff Radii - Davie, Stuart J; Reid, James C; Searles, Debra J: Journal of chemical theory and computation, 9(4),2083--2089,2013
Relative Free Energies from Non-Equilibrium Simulations: Application to Changes in Density - Davie, Stuart James, 2013
The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality - Davie, Stuart J; Reid, James C; Searles, Debra J: The Journal of chemical physics, 136(17),174111,2012





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