Assistant Research Professor
Publications
An Atlas and Design Rules for Single- and Dual-Atom Alloys
(2026)
How Accurate IsDFT for Alkanes and Water Adsorbedin Acidic Zeolites?
The Journal of Physical Chemistry C
(2026)
130
12638
(doi: 10.1021/acs.jpcc.6c03324)
Mechanisms for the formation of active sites in single-atom alloys
Nanoscale
(2026)
18
9709
(doi: 10.1039/d5nr05517b)
Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms.
J Am Chem Soc
(2026)
148
12296
(doi: 10.1021/jacs.6c01686)
CO2, N2 and H2 adsorption in Zn2+-containing zeolites and metal-organic frameworks
Physical chemistry chemical physics : PCCP
(2026)
28
5161
(doi: 10.1039/d5cp04169d)
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites.
The journal of physical chemistry letters
(2026)
17
1201
(doi: 10.1021/acs.jpclett.5c03794)
To Be or Not to Be: The Elusive Nature of Wheland-type Intermediates in Zeolite-Catalyzed Aromatic Alkylation Revealed by CCSD(T)-quality Metadynamics
(2026)
(doi: 10.26434/chemrxiv-2026-2krfd)
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets.
J Chem Phys
(2025)
163
224313
(doi: 10.1063/5.0296997)
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
Journal of Chemical Physics
(2025)
163
184110
(doi: 10.1063/5.0297006)
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