Stuart J Davie
Stuart J Davie
Research Associate, University of Manchester
Verified email at peak.bi - Homepage
Title
Cited by
Cited by
Year
Prediction of intramolecular polarization of aromatic amino acids using kriging machine learning
TL Fletcher, SJ Davie, PLA Popelier
Journal of chemical theory and computation 10 (9), 3708-3719, 2014
312014
Optimization algorithms in optimal predictions of atomistic properties by kriging
N Di Pasquale, SJ Davie, PLA Popelier
Journal of Chemical Theory and Computation 12 (4), 1499-1513, 2016
182016
Geometry optimization with machine trained topological atoms
F Zielinski, PI Maxwell, TL Fletcher, SJ Davie, N Di Pasquale, ...
Scientific reports 7 (1), 1-18, 2017
152017
FEREBUS: highly parallelized engine for kriging training
N Di Pasquale, M Bane, SJ Davie, PLA Popelier
Journal of computational chemistry 37 (29), 2606-2616, 2016
132016
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
SJ Davie, N Di Pasquale, PLA Popelier
Journal of computational chemistry 37 (27), 2409-2422, 2016
82016
The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature
SJ Davie, PI Maxwell, PLA Popelier
Physical Chemistry Chemical Physics 19 (31), 20941-20948, 2017
62017
Applicability of optimal protocols and the Jarzynski equality
SJ Davie, OG Jepps, L Rondoni, JC Reid, DJ Searles
Physica Scripta 89 (4), 048002, 2014
52014
The free energy of expansion and contraction: Treatment of arbitrary systems using the Jarzynski equality
SJ Davie, JC Reid, DJ Searles
The Journal of Chemical Physics 136 (17), 174111, 2012
52012
Kriging atomic properties with a variable number of inputs
SJ Davie, N Di Pasquale, PLA Popelier
The Journal of Chemical Physics 145 (10), 104104, 2016
42016
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous …
N Di Pasquale, SJ Davie, PLA Popelier
The Journal of Chemical Physics 148 (24), 241724, 2018
22018
Optimal protocols and the Jarzynski equality
SJ Davie, OG Jepps, L Rondoni, JC Reid, DJ Searles
arXiv preprint arXiv:1311.3018, 2013
2013
Relative Free Energies from Non-Equilibrium Simulations: Application to Changes in Density
SJ Davie
2013
Free Energy Calculations with Reduced Potential Cutoff Radii
SJ Davie, JC Reid, DJ Searles
Journal of chemical theory and computation 9 (4), 2083-2089, 2013
2013
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Articles 1–13