Professor
Publications
Accuracy and transferability of Gaussian approximation potential models for tungsten
Physical Review B
(2014)
90
104108
(doi: 10.1103/physrevb.90.104108)
The Adaptive Buffered Force QM/MM method in the CP2K and AMBER software packages
(2014)
(doi: 10.48550/arxiv.1409.5218)
Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression
Journal of chemical theory and computation
(2014)
10
4079
(doi: 10.1021/ct500438v)
Free energy surface reconstruction from umbrella samples using Gaussian process regression
(2014)
(doi: 10.48550/arxiv.1312.4419)
Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables
(2014)
(doi: 10.48550/arxiv.1312.4420)
Analyzing the errors of DFT approximations for compressed water systems.
The Journal of chemical physics
(2014)
141
014104
(doi: 10.1063/1.4885440)
Accuracy and transferability of GAP models for tungsten
(2014)
Nested sampling for materials: The case of hard spheres
Physical review. E, Statistical, nonlinear, and soft matter physics
(2014)
89
022302
(doi: 10.1103/PhysRevE.89.022302)
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