86 citations · 256 across the 8 of their papers we have counts for
8 papers
Citrine Informatics: Chemical & Materials Development Platform
Maxwell C. Venetos, Steven J. Brown, Kenneth Kroenlein +6
Today the Citrine Platform regularly powers data-driven materials discovery across industries, having moved beyond one-off demonstrations into routine industrial practice. Getting…
HUGO-CS: A Hybrid-Labeled, Uncertainty-Aware, General-Purpose, Observational Dataset for Cold Spray
Stephen Price, Kyle Miller, Marco Musto +5
Cold spraying is an increasingly common approach for repairing and manufacturing components due to its solid-state manufacturing capabilities. However, process optimization remains…
Predicting Magnetic Janus Particle Assembly with Differential Evolution Algorithm
Eric A. McPherson, Kenneth Kroenlein, Ilona Kretzschmar
Magnetic Janus particles allow access to complex, nonlinear assembled structures that may enable interesting new magnetorheological (MR) fluids with uniquely engineered field respo…
Mechanosensitive ion permeation across sub-nanoporous MoS monolayers
A. Fang, K. Kroenlein, A. Smolyanitsky
We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across sub-nanoporous monolayer molybdenum di…
Aqueous ion trapping and transport in graphene-embedded 18-crown-6 ether pores
A. Smolyanitsky, E. Paulechka, K. Kroenlein
Using extensive room-temperature molecular dynamics simulations, we investigate selective aqueous cation trapping and permeation in graphene-embedded 18-crown-6 ether pores. We sho…
A MoS2-based capacitive displacement sensor for DNA sequencing
A. Smolyanitsky, B. I. Yakobson, T. A. Wassenaar +2
We propose an aqueous functionalized molybdenum disulfide nanoribbon suspended over a solid electrode as the first capacitive displacement sensor aimed at determining the DNA seque…
Nucleobase-functionalized graphene nanoribbons for accurate high-speed DNA sequencing
Eugene Paulechka, Tsjerk A. Wassenaar, Kenneth Kroenlein +2
We propose a water-immersed nucleobase-functionalized suspended graphene nanoribbon as an intrinsically selective device for nucleotide detection. The proposed sensing method combi…
Towards Automated Benchmarking of Atomistic Forcefields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive
Kyle A. Beauchamp, Julie M. Behr, Ariën S. Rustenburg +3
Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the forcefield employe…