Research

Research Thrusts

Current

Resolving Mononuclear Transition Metal Space

I leverage data in the Cambridge Structural Database (CSD) to interrogate mononuclear transition metal chemistry - bridging experiments, simulations, and machine learning.

Past and Current

Atomically-Precise Nanoclusters

I apply Density Functional Theory towards understanding and predicting the stability, stoichiometry, and morphology of atomically-precise metal and semiconductor nanoclusters. More recently I have been focusing on III-V semiconductor nanocrystals. I previously developed a thermodynamic stability theory rationalizing precise Au-nanoclusters, and towards prediction of their targeted doping.

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

Past

Nanoalloy Energetics

Lead efforts in developing a model based largely on early metal energetics theory. we are working on rapid computational screening of the catalytic applications of nanoalloys. The goal of this work was to move towards new nanoalloys for targeted applications.

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

Project Github Repository

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.