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 (third from the right), Chu Han (2018 Ph.D. third from the left), and Chu's Ph.D. thesis defense committees celebrating her successful thesis defense (August 30th, 2018).

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

Dr. Sholl delivered Parr Lecture (Sep 2018): Dr. Sholl gave the Samuel W. Parr Lecture at the University of Illinois in Champaign, Illinois. His talk was entitled "Expanding the chemical palette for reliable adsorption-based separations." ...[read more]

Welcome to Dr. Raghu Thyagarajan (Aug 2018): Sholl grouop welcomes Dr. Raghu Thyagarajan as a postdoctoral researcher. Raghu got his Ph.D. from U. Mass Amherst and most recently was a postdoc working with Prof. Ilja Siepmann at U. Minnesota. ...[read more]

Invited presentation in Sholl group (Aug 2018): Yang (Anny) Liu gave invited presentation at the I&EC Graduate Student Awards Symposium during the ACS Meeting in Boston. ...[read more]

Award in Sholl group (Aug 2018): Prof. David Sholl won the AIChE Institute Award for Excellence in Industrial Gases Technology for 2018. This award will officially be given at the AIChE Annual Meeting. ...[read more]

Welcome to Dr. Jifeng Sun (Aug 2018): Sholl group welcomes Dr. Jifeng Sun as a new postdoc! Jifeng is going to work on one of ExxonMobil supported projects. ...[read more]

Publication in Sholl group (Aug 2018): Xiaofei Jing and David Sholl published an article titled Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks in JPCC. ...[read more]

Publication in Sholl group (Jul 2018): Chu Han, Ross Verploegh, and David Sholl published an article titled Assessing the impact of point defects on molecular diffusion in ZIF-8 using molecular simulations in JPCL. ...[read more]

Dr. Sholl has been reappointed as School Chair of ChBE (Jun 2018): Professor David Sholl has been reappointed for a second five-year term as School Chair of ChBE by Dean Steve McLaughlin and the College of Engineering. ...[read more]

Dr. Sholl is featured in a CoE Cares Spotlight (Jun 2018): Professor David Sholl is featured in a CoE Cares Spotlight discussing his new novel Polyphony. Amazon describes it as ...[read more]

Publication in Sholl group (May 2018): Souryadeep Bhattacharyya, Rebecca Han, Krishna C. Jayachandrababu, David S. Sholl, and more Georgia Tech researchers published an article titled Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics in Chemistry of Materials. ...[read more]

Publication in Sholl group (May 2018): Hanjun Fang, Rohan Awati, Salah Boulfelfel, and David S. Sholl published an article titled First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites in JPCC. ...[read more]

Publication in Sholl group (May 2018): John Findley and David Sholl published an article titled The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites in JPCC. ...[read more]

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 based on the publication in Chemistry of Materials entitled How Reproducible Are Isotherm Measurements in Metal-Organic Frameworks? by Jongwoo Park, Joshua D. Howe, and David S. Sholl. ...[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 (Jul 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 (Jul 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 (Jul 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 (Jul 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 (Jul 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 (Jun 2017): Dr. Sholl gave a keynote lecture at the 2017 Australia CCS Research Conference in Melbourne, Australia. ...[read more]

Publication in Sholl group (May 2017): Jongwoo Park, Ryan P. Lively, and David S. Sholl published an article titled Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal-organic frameworks in Journal of Materials Chemistry A ...[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]


















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