Assistant Research Professor
Publications
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
(2025)
(doi: 10.48550/arxiv.2511.22725)
A foundation model for atomistic materials chemistry
J Chem Phys
(2025)
163
184110
(doi: 10.1063/5.0297006)
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
(2025)
(doi: 10.48550/arxiv.2510.19774)
When Are Dopant d-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys
J Am Chem Soc
(2025)
147
37079
(doi: 10.1021/jacs.5c07771)
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo
The Journal of chemical physics
(2025)
163
071101
(doi: 10.1063/5.0283254)
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
Journal of Physical Chemistry C
(2025)
129
14418
(doi: 10.1021/acs.jpcc.5c04695)
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
(2025)
Unexpected structural isomers of AlFe<sub>2</sub>O<sub>4</sub> <sup>+</sup> and AlCo<sub>2</sub>O<sub>4</sub> <sup>+</sup>: vibrational spectroscopy and ion mobility combined with quantum chemistry.
Chem Sci
(2025)
16
11999
(doi: 10.1039/d5sc02681d)
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
(2025)
(doi: 10.26434/chemrxiv-2025-4r3vx)
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