Professor
Publications
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration
Journal of chemical theory and computation
(2023)
19
6796
(doi: 10.1021/acs.jctc.3c00541)
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains
Small
(2023)
20
e2303565
(doi: 10.1002/smll.202303565)
Strain rate sensitivity of the hydrogen embrittlement of ferritic steels
Acta Materialia
(2023)
257
119173
Global analysis of energy landscapes for materials modeling: A test case for C60.
The Journal of Chemical Physics
(2023)
159
104107
(doi: 10.1063/5.0167857)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
(2023)
(doi: 10.48550/arxiv.2309.03161)
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows.
The Journal of chemical physics
(2023)
159
124801
(doi: 10.1063/5.0156845)
Hyperactive learning for data-driven interatomic potentials.
Npj Computational Materials
(2023)
9
168
(doi: 10.1038/s41524-023-01104-6)
Machine learning of microscopic structure-dynamics relationships in complex molecular systems
(2023)
(doi: 10.48550/arxiv.2308.16829)
Structural Dynamics Descriptors for Metal Halide Perovskites.
Journal of Physical Chemistry C
(2023)
127
19141
(doi: 10.1021/acs.jpcc.3c03377)
Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields
(2023)
(doi: 10.48550/arxiv.2301.09931)
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