Assistant Research Professor
Publications
A foundation model for atomistic materials chemistry.
J Chem Phys
(2025)
163
184110
(doi: 10.1063/5.0297006)
When Are Dopant <i>d</i>-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys.
Journal of the American Chemical Society
(2025)
147
37079
(doi: 10.1021/jacs.5c07771)
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo.
J Chem Phys
(2025)
163
071101
(doi: 10.1063/5.0283254)
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
The 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
Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys.
J Am Chem Soc
(2024)
146
28119
(doi: 10.1021/jacs.4c07621)
Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI
Phys Chem Chem Phys
(2024)
26
23588
(doi: 10.1039/d4cp02851a)
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