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 Ross Verploegh (2017 Ph.D.) and Ying Wu (former visiting student) in the Ford Environmental Science and Technology atrium (June 28th, 2017).

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 (Fall 2017).

Announcements and News

New Ph.D.'s in Sholl group (May 2018): Lalit Darunte and Jungseob So became new Ph.D.'s at Georgia Tech! Contratulations Lalit and Jungseob! ...[read more]

Pi Mile Road Race in Sholl group (Apr 2018): Many ChBE grad students and faculty participated in the Georgia Tech Pi Mile. Dr. Sholl was one of the five fastest faculty members! ...[read more]

Publication in Sholl group (Apr 2018): Dai Tang, Ying Wu, Ross Verploegh, and David Sholl published an article titled Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules in ChemSusChem. ...[read more]

Award in Sholl group (Apr 2018): Lori Federico, assistant to school chair prof. Sholl, received a Certificate of Recognition and Award ($1,000) for her service to the Georgia Tech Chapter of Singma Xi- The Scientific Research Honor Society. ...[read more]

Publication in Sholl group (Apr 2018): Wenqin You, Yang Liu, Joshua Howe, and David Sholl published an article titled Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framewok Materials with Open Cu Sites in JPCC ...[read more]

Award in Sholl group (Mar 2018): Souryadeep Bhattacharyya, a Ph.D. candidate in Sholl group, is winner of the International Student Leadership Award, ...[read more]

Publication in Sholl group (Mar 2018): Ross Verploegh, Ying Wu, Salah Boulfelfel, and David Sholl published an article titled Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations in JPCC. ...[read more]

Award in Sholl group (Mar 2018): Souryadeep Battacharyya, a Ph.D. candidate in Sholl group co-advised by Dr. Nair, was selected as the 2nd place winner of the 30th Graduate Research Symposium for his poster presentation. ...[read more]

Publication in Sholl group (Mar 2018): Chu Han, a Ph.D. candidate in Sholl group, published an article titled Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations in JPCC. ...[read more]

New Research led by Dr. Sholl (Mar 2018): Dr. Sholl joined the first meeting of a new NAS Study Committee on the "Future of Separations Research" ...[read more]

Seminar and Lecture by Dr. Sholl (Feb 2018): Dr. Sholl gave a seminar to the Materials Genome Initiative Group at the NIST. He also gave a plenary lecture at the DOE BES Separations PIs' Meeting in Washington D.C. ...[read more]

Editorial article by Dr. Sholl (Feb 2018): Dr. Sholl wrote an editorial article in Langmuir titled "Writing Theory and Modeling Papers For Langmuir - The Good, The Bad and The Ugly". The editorial covers ...[read more]

1st Year Ph.D. Student Completed Ph.D. Qualifying Exam (Jan 2018): Andrew Chen, a Ph.D. student in Sholl group, had successfully passed the Ph.D. qualifying exam. ...[read more]

Research feature in Sholl group (Jan 2018): Recent work by Jongwoo Park, Joshua Howe and David Sholl on reproducibility in materials chemistry has been covered in news stories in Chemistry World and Chemical & Engineering News. ...[read more]

Invited talk by Dr. Sholl (Jan 2018): Prof. David Sholl gave an invited talk at a workshop titled "New Vistas In Molecular Thermodynamics," sponsored by the Humboldt Foundation at UC-Berkeley. ...[read more]

Welcome to Dr. Anh Pham (Jan 2018): Sholl group welcomes Dr. Anh Pham as a new postdoctoral fellow. Anh will be working on a modeling zeolites. ...[read more]

GT press release (Dec 2017): A recent research in Sholl group was developed as a press release via Georgia Tech News Center. The research news was titled One in Five Materials Chemistry Papers May be Wrong, Study Suggests. ...[read more]

Publication in Sholl group (Dec 2017): Mayank Agrawal, Souryadeep Bhattacharyya, Ph.D. candidates in Sholl group, and Krishna Jayachandrababu, a post doctoral fellow in Sholl group, published an article in JPCC as co-first authors titled Liquid Phase Multicomponent Adsorption and Separation of Xylene Mixtures ...[read more]

Alumni news in Sholl group (Dec 2017): Dr. Jeong Woo Han, a Ph.D. graduate alumni in Sholl group, becomes an associate professor at POSTECH in Korea as of Feb. in 2018. ...[read more]

Presentation by Dr. Sholl (Dec 2017): Dr. Sholl made a presentation to the National Academies Committee on "Reproducibility and Replicability in Science" at the NAS Headquarters in Washington D.C. ...[read more]

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 titled Formation Mechanisms and Defect Engineering of Imine-based Porous Organic Cages ...[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): Dr. 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]


















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!

Mountains



Zeolites

Boiling stones

Mountains



MOFs

Metal-Organic Frameworks

Mountains



Porous Cage Crystals

CC4α

Mountains



Metal Surfaces

Catalysis

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