sholl.chbe.gatech.eduSholl Research Group

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Enjoy, Ross VerploeghToggle navigation Sholl Group @GT Home About Overview Resources Media Group Activity Gallery Sponsors Collaborators Dr. Sholl Members Post Docs Graduate Undergrad Alumni Materials SponsorsResearch Publications Patents Books ResearchCollaboratorsInternal Calendar News Blog GitHub Scripts LOGIN Contact Welcome to the 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 . David accepted a special Buzz statue honoring his leadership and accomplishments for his eight years of service as the John F. Brock III School Chair from Professor Krista Walton.( June 9 th , 2021 ). 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 DatabasesThe entire Sholl group in the Molecular Science & Engineering Building( Summer 2021 ). Announcements and News Publication in Sholl group (Jul 2023) :JY Chng and David Sholl published a paper titled Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks in ACS Appl. Mater. Interfaces . ... [read more] Publication in Sholl group (Jul 2023) :Zhenzi Yu, Shubham Jamdade, Xiaohan Yu, Xuqing Cai and David Sholl published a paper titled Efficient Generation of Large Collections of Metal–Organic Framework Structures Containing Well-Defined Point Defects in JPCL . ... [read more] New Ph.Ds in Sholl group (Jun 2023) :Ifayoyinsola Ibikunle and Zhenzi Yu successfully defended their Ph.D. dissertation. Congratulations, Dr. Ibikunle and Dr. Yu! . ... [read more] Patent in Sholl group (Mar 2023) :David Sholl and Hanjun Fang filed a patent with ExxonMobil titled Adsorbent materials and methods of adsorbing carbon dioxide . ... [read more] Publication in Sholl group (Mar 2023) :Yutao Gong, Xuqing Cai, Wenqin You, Ryan Lively, Krista Walton and David Sholl published a paper titled Selective Uptake of Ethane/Ethylene Mixtures by UTSA-280 is Driven by Reversibly Coordinated Water Defects in Chem Mater . ... [read more] Publication in Sholl group (Feb 2023) :Dai Tang, David Sholl and Randall Snurr published a paper titled Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials in JCTC . ... [read more] Publication in Sholl group (Jan 2023) :Shubham Jamdade, Hanjun Fang, Salah Eddine Boulfelfel and David Sholl published a paper titled Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening in IECR . ... [read more] Publication in Sholl group (Jan 2023) :Jifeng Sun, Farhad Gharagheizi, Hanjun Fang and David Sholl published a paper titled Development of Porous Crystalline Materials for Selective Binding of O2 from Air in JPCC . ... [read more] Publication in Sholl group (Dec 2022) :Zhenzi Yu, Kai Cui, J. R. Schmidt, David Sholl, and Ryan Lively published a paper titled Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2 in JPCC . ... [read more] Sholl Group Presented in Conference (Nov 2022) :Xiaohan Yu, Dr. Raghu Thyagarajan, Zhenzi Yu, Shubham Jamdade and Chao-Wen Chang gave research talks at AICHE in Phoenix, AZ. ... [read more] Publication in Sholl group (Nov 2022) :Ifayoyinsola Ibikunle, Yuhan Yang and David Sholl published a paper titled Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals in ACS Appl. Mater. Interfaces . ... [read more] Publication in Sholl group (Nov 2022) :Yuhan Yang, Ifayoyinsola Ibikunle and David Sholl published a paper titled Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks in ACS Appl. Mater. Interfaces . ... [read more] Publication in Sholl group (Sep 2022) :Farhad Gharagheizi, Zhenzi Yu and David Sholl published a paper titled Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks in ACS Appl. Mater. Interfaces . ... [read more] Publication in Sholl group (Sep 2022) :Dai Tang, Jifeng Sun and David Sholl published a paper titled Metal - Organic Framework Integrating Ionic Framework and Bimetallic Coupling Effect for Highly Efficient Oxygen Evolution Reaction in Advance Science. . ... [read more] Publication in Sholl group (Aug 2022) :Xuqing Cai and David Sholl published a paper titled Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip) in The Journal of Physical Chemistry C. . ... [read more] Publication in Sholl group (Jul 2022) :David Sholl published a paper titled Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks in The Journal of Physical Chemistry Letters. . ... [read more] New Ph.D. in Sholl group (Jun 2022) :Yuhan Yang successfully defended her Ph.D. dissertation. Congratulations, Dr. Yang! . ... [read more] Publication in Sholl group (Jun 2022) :Raghu Thyagarajan and David Sholl published a paper titled How Reproducible are Surface Areas Calculated from the BET Equation? in Adv. Mater. . ... [read more] Publication in Sholl group (Jun 2022) :Sihoon Choi, David Sholl and Andrew Medford published a paper titled Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks in Chem. Phys. . ... [read more] Publication in Sholl group (Jun 2022) :Jongwoo Park, David Sholl, Matthew Realff and Krista Walton published a paper titled Discrepancy quantification between experimental and simulated data of CO2 adsorption isotherm using hierarchical Bayesian estimation in Sep. Purif. Technol. . ... [read more] Publication in Sholl group (Jun 2022) :Zhenzi Yu, David Sholl and Krista Walton published a paper titled Effect of Loading on the Water Stability of the Metal–Organic Framework DMOF-1 [Zn(bdc)(dabco)0.5] in JPCL . ... [read more] Publication in Sholl group (Jun 2022) :Raghu Thyagarajan and David Sholl published a paper titled Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials in JPCC . ... [read more] Publication in Sholl group (Feb 2022) :Raghu Thyagarajan, a Post-doc researcher in Sholl group, won 1 st place in Oral Presentations at 2022 Graduate Research Symposium . ... [read more] Publication in Sholl group (Feb 2022) :Chao-Wen Chang, Zhenzi Yu, David Sholl and Ryan Lively published a paper titled Accelerating Solvent Selection for Type II Porous Liquids in JACS . ... [read more] Publication in Sholl group (Jan 2022) :David Sholl and Ryan Lively published a paper titled Exemplar Mixtures for Studying Complex Mixture Effects in Practical Chemical Separations in JACS Au . ... [read more] Publication in Sholl group (Jan 2022) :Omar Knio, David Sholl, Christopher Jones and Sankar Nair published a paper titled Single-walled...