Research Assisstant
See more information here.
Publications
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset.
– The Journal of Chemical Physics
(2025)
162,
144107
(doi: 10.1063/5.0254021)
Cooperative CO2 capture via oxalate formation on metal-decorated graphene
– Physical Review Materials
(2025)
9,
015401
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.
– Faraday discussions
(2025)
256,
120
(doi: 10.1039/d4fd00107a)
An accurate and efficient framework for modelling the surface chemistry
of ionic materials
(2024)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters.
– Journal of chemical theory and computation
(2024)
20,
5306
(doi: 10.1021/acs.jctc.4c00379)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.
– J Phys Chem Lett
(2024)
15,
6081
(doi: 10.1021/acs.jpclett.4c01030)
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
– J Am Chem Soc
(2023)
145,
25372
(doi: 10.1021/jacs.3c09616)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in
Oxide-Supported Nanoclusters
(2023)
Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT
– Physical Review B
(2023)
108,
115112
(doi: 10.1103/physrevb.108.115112)
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