Research

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Current Research Thrusts

Atomically-Precise Nanoclusters

I apply Density Functional Theory towards understanding and predicting the stability, stoichiometry, and morphology of atomically-precise thiolated metal nanoclusters. We are also working with our thermodynamic stability theory towards prediction of targeted doping and alloying within these frameworks.

Example thiolate-protected gold nanocluster: [Au25(SR)18]- first reported by Jin et al.

Nanoalloy Energetics

Utilizing our recently developed model based largely on early metal energetics theory we are working on rapid computational screening of the stability of nanoalloys. The goal of this work is to be able engineer new nanoalloys for targeted applications.

Visual demonstration of the bond-centric energetic model on a Cu/Ag nanoalloy.

Project Github Repository

Understanding metal nanoparticle morphology, stability, and properties using accelerated models

Moving past the formulation of older theory we are working collaboratively with the Gounaris group at Carnegie Mellon University (CMU) to design and optimize new formulations for nanoparticle stability. Our first work modeling catalytic activity trends with nanoparticle morphology was published in 2015.

Demonstration of the effect of CO adsorption on Au-nanoparticle morphology and catlytic activity.

Kidney Stone Growth Inhibition

I worked on methods to understand and rationalize inhibition of kidney stone growth by a number of modifiers. Our work was published in Nature and a follow-up work highlighting other modifiers was recently published!

Rendering of growth of calcium oxalate monohydrate crystals under the presence of different molecular growth modifiers.

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