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Publications
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
– J Chem Theory Comput
(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.
– Journal of Physical Chemistry Letters
(2024)
15,
6081
(doi: 10.1021/acs.jpclett.4c01030)
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.
– Journal of the American Chemical Society
(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)
Accurate and efficient structure factors in ultrasoft pseudopotential
and projector augmented wave DFT
(2022)
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
– Journal of Chemical Physics
(2022)
156,
124704
(doi: 10.1063/5.0087031)