Welcome to the Sholl Research Group

In Chemical and Biomolecular Engineering at Georgia Tech

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

Dr. David Sholl with newly minted 2014 PhDs: Dr. Kelly Nicholson, Dr. Ambarish Kulkarni, Dr. Daniel Wei (left to right).

About the group

A snapshot

We use atomistic simulations, both ab initio and classical, to provide a glimpse into atomic level interactions that dictate macroscopic behavior. We are a group of many members from all parts of the world, but we like to think that we integrate rather well.

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

The entire group in the atrium of the Ford building.

Meet our group members

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!