Welcome to the Sholl Group

We are a computational group made up of knowledgable engineers on the cutting edge of material design.

About the group

Some words about us

We use atomistic simulations, both ab initio and classical, to provide a glimpse into atomic level interactions that dictate macroscopic behavior. Picture of Dr. David Sholl with newly minted 2014 PhDs: Dr. Kelly Nicholson, Dr. Ambarish Kulkarni, Dr. Daniel Wei (left to right).

  • Mission - Engineering the next generation of materials
  • Skills - Adsorption, Kinetic Separations, Heterogenous Catalysis
  • Computational Methods - Molecular Dynamics (LAMMPS), Monte Carlo, Quantum Mechanic Packages (Gaussian, VASP)
  • Languages - Python, C++, FORTRAN90, MATLAB, Bash

Meet our graduate students

What material will best fit your industrial application?

We study a wide range of materials, each specifically suited for certain industrial applications. Come explore and decide which fits your needs.


Boiling stones


Metal-Organic Frameworks

Porous Cage Crystals


Metal Surfaces


Our Sponsors

Take a look at our publications

Sholl group members have worked on a variety of projects over the last 2 decades. We are continually adding to this database of knowledge. Read a little and see if our expertise would be a good fit for your company or for a collaboration!

Feel free to contact us

Let us start working on your next project today!