324 citations · 734 across the 11 of their papers we have counts for
11 papers
Adsorption energies are necessary but not sufficient to identify good catalysts
Shahana Chatterjee, Alexander Davis, Lena Podina +7
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. I…
Using GNN property predictors as molecule generators
Félix Therrien, Edward H. Sargent, Oleksandr Voznyy
Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we explo…
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
Richard Tran, Janice Lan, Muhammed Shuaibi +14
The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials…
Interpretable discovery of new semiconductors with machine learning
Hitarth Choubisa, Petar Todorović, Joao M. Pina +5
Machine learning models of materials accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated resul…
Direct CO2 Electroreduction from Carbonate
Yuguang C. Li, Geonhui Lee, Tiange Yuan +8
The process of CO2 valorization, all the way from capture of CO2 to its electrochemical upgrade, requires significant inputs in each of the capture, upgrade, and separation steps.…
Effect of disorder on transport properties in a tight-binding model for lead halide perovskites
S. Ashhab, O. Voznyy, S. Hoogland +2
The hybrid organic-inorganic lead halide perovskite materials have emerged as remarkable materials for photovoltaic applications. Their strengths include good electric transport pr…
Passivation-sensitive exciton finestructure produces excess Stokes shifts in colloidal quantum dots
Oleksandr Voznyy, Fengjia Fan, Alexander Ip +5
The excitonic finestructure of colloidal quantum dots (CQDs) is comprised of a manifold of transitions, of which only the lowest are populated and contribute to photoluminescence.…
Theory of highly excited semiconductor nanostructures including Auger coupling: exciton-bi-exciton mixing in CdSe nanocrystals
Marek Korkusinski, Oleksandr Voznyy, Pawel Hawrylak
We present a theory of highly excited interacting carriers confined in a semiconductor nanostructure, incorporating Auger coupling between excited states with different number of e…
Fine structure and size dependence of exciton and bi-exciton optical spectra in CdSe nanocrystals
Marek Korkusinski, Oleksandr Voznyy, Pawel Hawrylak
Theory of electronic and optical properties of exciton and bi-exciton complexes confined in CdSe spherical nanocrystals is presented. The electron and hole states are computed usin…
Edge stability, reconstruction, zero-energy states and magnetism in triangular graphene quantum dots with zigzag edges
Oleksandr Voznyy, Alev Devrim Güçlü, Pawel Potasz +1
We present the results of ab-initio density functional theory based calculations of the stability and reconstruction of zigzag edges in triangular graphene quantum dots. We show th…
Magnetism and correlations in fractionally filled degenerate shells of graphene quantum dots
A. D. Guclu, P. Potasz, O. Voznyy +2
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi lev…