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

Publication in Sholl group (Dec 2017): Anny Liu, a Ph.D. candidate in Sholl group, published an article in Chemistry of Materials as a co-first author ...[read more]

Welcome to Andrew (Nov 2017): Sholl group welcomes Andrew Chen, a first year ChBE PhD student, for joining our group. ...[read more]

Welcome to Farhad (Nov 2017): Farhad Gharagheizi joined the Sholl research group as a postdoctoral fellow after completing his first postdoc at Texas Tech University. ...[read more]

Publication in Sholl group (Nov 2017): Dr. Walton and Dr. Sholl published a commentary article in Joule entitled as Research Challenges in Avoiding "Showstoppers" in Developing Materials for Large-Sacle Energy Applications. ...[read more]

Welcome to Hongjian (Oct 2017): Hongjian Tang, a Ph.D. candidate in the School of Energy and Environment at Southeast University in Nanjing, Jiangsu Province, China, will be working in the Sholl Group as a visiting scholar until October 2018. ...[read more]

Publication in Sholl group (Sep 2017): Krishna Jayachandrababu, Souryadeep Bhattacharyya, Yadong Chiang, David Sholl, and Sankar Nair published a new paper in ACS Applied Materials & Interfaces titled ...[read more]

Krishna won Ziegler Award (Sep 2017): Krishna Jayachandrababu, a graduated Ph.D. (2017) in Nair group and co-advised by Dr. Sholl, won the ChBE Ziegler Award for the best paper (2017) for his paper titled ...[read more]

Welcome to Dr. Li Jian (Sep 2017): Sholl group welcomes Dr. Li Jian to the group as a visiting scholar. Dr. Jian is an Associate Professor in the School of Materials Science and Engineering in Xian Shiyou University, ...[read more]

Josh won "Team Science" Award in EFRC PI meeting (July 2017): Joshua Howe won one of the "Team Science" Awards from EFRC PI meeting with DOE. ...[read more]

Dr. Sholl being recognized as a prolific author in JPCC (July 2017): Prof. David Sholl was recognized by the American Chemical Society as one of the 10 most prolific authors in The Journal of Physical Chemistry C in the past 5 years. ...[read more]

Publications in Sholl group (July 2017): Ying Wu, Dai Tang, Ross Verploegh, and David Sholl published a journal title "Impacts of Gas Impurities from Piepeline Natural Gas on Methane Storage in Metal-Organic Frameworks during Long-Term Cycling" in JPCC. ...[read more]

New Ph.D. in Sholl group (July 2017): Ross Verploegh in Sholl group successfully defended his Ph.D. thesis. Ross's research has focused on predicting adsorbate diffusion in multivariate ZIFs using atomistic simulations. ...[read more]

Publication in Sholl group (July 2017): Ross Verploegh, Ying Wu, and David Sholl published a journal article titled "Lattice-Gas Modeling of Adsorbate Diffusion in Mixed-Linker Zeolitic Imidazolate Frameworks: Effect of Local Imidazolate Ordering" ...[read more]

Lectures and Seminars (June 2017): Dr. Sholl gave a keynote lecture at the 2017 Australia CCS Research Conference in Melbourne, Australia. ...[read more]

1st Year Ph.D. Students Completed Ph.D. Qualifying Exams (May 2017): Jonathan and Shimiao, Ph.D. students in Sholl group, had successfully passed the Ph.D. qualifying exams. ...[read more]

Lecture and Seminar by Dr. Sholl (May 2017): Dr. Sholl gave the Miegunyah Public Lecture at the University of Melbourne in Australia. His talk was titled "Chemical Separations - A Critical Component of the World's Energy Budget.". ...[read more]

Summer internship in Sholl group (May 2017): Rebecca Han, Anny (Liu) Yang, and Mayank Agrawal, Ph.D. students in Sholl group, will be doing their summer internship at Milliken, Chevron, and Prixair, respectively. ...[read more]

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