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The Journal of Chemical Physics
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May 16, 2012
The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality
Stuart J Davie, James C Reid, Debra J Searles
Journal of Chemical Theory and Computation
|
November 20, 2015
Free Energy Calculations with Reduced Potential Cutoff Radii
Stuart J Davie, James C Reid, Debra J Searles
The Journal of Chemical Physics
|
September 17, 2016
Kriging atomic properties with a variable number of inputs
Stuart J Davie, Nicodemo Di Pasquale, Paul L A Popelier
The Journal of Chemical Physics
|
July 2, 2018
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Chemical Theory and Computation
|
November 21, 2015
Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning
Timothy L Fletcher, Stuart J Davie, Paul L A Popelier
Physical Chemistry Chemical Physics : PCCP
|
July 27, 2017
The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature
Stuart J Davie, Peter I Maxwell, Paul L A Popelier
Journal of Chemical Theory and Computation
|
March 2, 2016
Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Computational Chemistry
|
August 19, 2016
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
Stuart J Davie, Nicodemo Di Pasquale, Paul L A Popelier
Journal of Computational Chemistry
|
September 22, 2016
FEREBUS: Highly parallelized engine for kriging training
Nicodemo Di Pasquale, Michael Bane, Stuart J Davie, et al.
Scientific Reports
|
October 11, 2017
Geometry Optimization with Machine Trained Topological Atoms
François Zielinski, Peter I Maxwell, Timothy L Fletcher, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
May 16, 2012
The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality
Stuart J Davie, James C Reid, Debra J Searles
Journal of Chemical Theory and Computation
|
November 20, 2015
Free Energy Calculations with Reduced Potential Cutoff Radii
Stuart J Davie, James C Reid, Debra J Searles
The Journal of Chemical Physics
|
September 17, 2016
Kriging atomic properties with a variable number of inputs
Stuart J Davie, Nicodemo Di Pasquale, Paul L A Popelier
The Journal of Chemical Physics
|
July 2, 2018
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Chemical Theory and Computation
|
November 21, 2015
Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning
Timothy L Fletcher, Stuart J Davie, Paul L A Popelier
Physical Chemistry Chemical Physics : PCCP
|
July 27, 2017
The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature
Stuart J Davie, Peter I Maxwell, Paul L A Popelier
Journal of Chemical Theory and Computation
|
March 2, 2016
Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Computational Chemistry
|
August 19, 2016
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
Stuart J Davie, Nicodemo Di Pasquale, Paul L A Popelier
Journal of Computational Chemistry
|
September 22, 2016
FEREBUS: Highly parallelized engine for kriging training
Nicodemo Di Pasquale, Michael Bane, Stuart J Davie, et al.
Scientific Reports
|
October 11, 2017
Geometry Optimization with Machine Trained Topological Atoms
François Zielinski, Peter I Maxwell, Timothy L Fletcher, et al.
Page
of 1