Research Associate
Publications
When Are Dopant d-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys
– J Am Chem Soc
(2025)
jacs.5c07771
(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
– 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.
– Physical chemistry chemical physics : PCCP
(2024)
26,
23588
(doi: 10.1039/d4cp02851a)
Azobenzene isomerization on a reactive copper surface by efficient decoupling with bulky side groups
– Surface Science
(2024)
744,
122468
(doi: 10.1016/j.susc.2024.122468)
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