Current Members

Diego A. Gomez-Gualdron

Assistant Professor

B.S. Universidad Industrial de Santander (2006)

Ph.D. Texas A&M University (2012)

During his research career, Prof. Gomez-Gualdron has used techniques such as molecular dynamics, Monte Carlo sampling, density functional theory, and machine learning to tackle material design problems in in areas such as gas hydrate formation inhibition, carbon nanotube synthesis, and gas storage. Currently he directs the CoDe MaTE Lab focusing on the understanding and discovery of materials that could store energy or increase the energy-efficiency of chemical processes.


Ryther Anderson

Ph.D. Student

B.S. University of Colorado-Boulder (2016)

Mr. Anderson focuses on the development of computational tools to allow performing and analyzing large numbers of simulations of material properties with minimal human intervention. His primary goal has been in developing a computational "pipeline" for the discovery of MOFs for non-thermal chemical separations. He has used graph theory to build MOF databases, machine learning to predict separation processes, and advanced molecular dynamics to predict MOF free energies.


Tsung-Wei (Jerry) Liu

Ph.D. Student

B.S. Fu Jeng Catholic University (2017)

M.S. University of Florida (2019)

Mr. Liu focuses on the use of the density functional theory (DFT) to determine the energetics of catalyzed reaction pathways. He is using the calculated energetics to develop microkinetic and kinetic Monte Carlo models to understand the catalyst state and unravel dominant reaction mechanisms during plasma-assisted catalysis. 


Chao Li

Ph.D. Student

B.S. Nanjing Tech University (2011)

M.S. Texas Tech University (2017)

Mr. Li focuses on the use of high throughput density functional theory (DFT) calculations to understand the interaction of molecular species with MOF building blocks. His goal is to use this knowledge to parameterize force fields that will enable him to run  simulations to accurately predict MOF separation properties as well as the effect of solvents on the thermodynamic stability of MOF crystals.


Xiaoyu Chen

M.S. Student

B.S. Guangzhou University (2018)

Ms. Chen focuses on the use of quantum mechanics (QM) and hybrid quantum mechanics/molecular mechanics (QM/MM) methods to study the catalytic activity of MOFs. Currently she is looking to understand super-acidity in MOFs in connection to their potential use as depolymerization catalysts.