Assistant Research Professor
Publications
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets.
Journal of Chemical Physics
(2025)
163
224313
(doi: 10.1063/5.0296997)
A foundation model for atomistic materials chemistry
The Journal of chemical physics
(2025)
163
184110
(doi: 10.1063/5.0297006)
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.
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 AlFe2O4 + and AlCo2O4 +: vibrational spectroscopy and ion mobility combined with quantum chemistry.
Chemical science
(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)
Cooperative CO2 capture via oxalate formation on metal-decorated graphene
Physical Review Materials
(2025)
9
015401
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