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

External fellowship recognition in Sholl group (Apr 2017): Rebecca Han, a Ph.D. student in Sholl group, won external fellowship Eastman Graduate Fellowship. ...[read more]

Publication in Sholl group (Apr 2017): Krishna Jayachandrababu, a Ph.D. student in Nair group and co-advised by Dr. Sholl, published a paper in JACS. ...[read more]

Academic Activity by Dr. Sholl (Mar 2017): Dr. Sholl chaired six sessions on Process Intensification at the AIChE Spring Meeting in San Antonio, Texas, as part of the official kick-off of RAPID, a DOE-funded manufacturing institute led by AIChE. ...[read more]

Commentary in Nature Materials by Dr. Sholl (Mar 2017): Dr. Sholl recently presented a commentary article in Nature Materials, entitled as From water to organics in membrane separations ...[read more]

Publication in Sholl group (Mar 2017): Josh Howe and Anny (Yang) Liu have recently published a paper entitled as Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material ...[read more]

Chemical & Engineering News (Jan 2017): Chemical & Engineering News ran a feature story on Dr. Sholl's talk "The Secrets of Memorably Bad Presentations". ...[read more]

Welcome to Alex Hyla (Jan 2017): Dr. Alex Hyla joined the Sholl group as a new postdoctoral fellow. ...[read more]

Awards in Sholl group (Jan 2017): Anny Liu won the best presentation award at the 5th International Forum on Energy and Environment Science ...[read more]

Publications in Sholl group (Dec 2016): Rebecca Han and Josh Howe have recently published papers in The Journal of Physical Chemistry C ...[read more]

Rebecca won the 2016 Ziegler Award (Oct 2016): Rebecca Han, Ph.D. candidate in our group, is the winner of the 2016 Ziegler Award for Best Ph.D. Proposal for ...[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

Take a look at our research

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!

Our current Collaborators

Feel free to contact us