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 Sholl group in the Ford Environmental Science and Technology atrium.

Announcements and News

Keynote presentation by Dr. Sholl (Nov 2016): Dr. David Sholl was the Distinguished Keynote Speaker at the 50th anniversary celebrations of the Department of ...[read more]

What we are reading?

Ten simple rules for structuring papers: Good scientific writing is essential to career development and to the progress of science. A well-structured manuscript ...[read more]

Perspectives: In crystallography we trust: How reliable are the structures deposited in crystallographic databases? Two chemists take time to explain ...[read more]

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.
Select a material and be directed to our materials page!



Boiling stones



Metal-Organic Frameworks


Porous Cage Crystals



Metal Surfaces


Our Sponsors

Our current Collaborators

Feel free to contact us