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20102026
most citedNonlocal van der Waals density functional: The simpler the better

1.3k citations · 1.9k across the 28 of their papers we have counts for

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cond-mat.mtrl-sci2024★ 15 cited

Exciton Fission Enhanced Silicon Solar Cell

Narumi Nagaya, Kangmin Lee, Collin F. Perkinson +12

While silicon solar cells dominate global photovoltaic energy production, their continued improvement is hindered by the single junction limit. One potential solution is to use mol…

cond-mat.mtrl-sci2024

Understanding Trap States in InP and GaP Quantum Dots Through Density Functional Theory

Ezra Alexander, Matthias Kick, Alexandra McIsaac +1

The widespread application of III-V colloidal quantum dots (QDs) as non-toxic, highly tunable emitters is stymied by their high density of trap states. Here, we utilize density fun…

cond-mat.mtrl-sci2024

Broad Yet Narrow: Super-resolution techniques to simulate electronic spectra of large molecular systems

Matthias Kick, Ezra Alexander, Anton Beiersdorfer +1

An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Ny…

cond-mat.mtrl-sci2019★ 24 cited

Understanding disorder in 2D materials: the case of carbon doping of Silicene

Ricardo Pablo-Pedro, Miguel Angel Magana-Fuentes, Marcelo Videa +4

We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations.…

cond-mat.mtrl-sci2017★ 9 cited

Exploring Low Internal Reorganization Energies for Silicene Nanoclusters

Ricardo Pablo-Pedro, Hector Lopez-Rios, Jose-L Mendoza-Cortes +4

High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reo…