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Publications

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.
BX Shi, A Zen, V Kapil, PR Nagy, A Grüneis, A Michaelides
– J Am Chem Soc
(2023)
145,
25372
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, A Michaelides, CW Myung
(2023)
Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT
BX Shi, RJ Nicholls, JR Yates
– Physical Review B
(2023)
108,
115112
Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT
BX Shi, RJ Nicholls, JR Yates
(2022)
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides.
BX Shi, V Kapil, A Zen, J Chen, A Alavi, A Michaelides
– J Chem Phys
(2022)
156,
124704

Graduate student

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01223 336530 (shared)

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