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Computational Materials Design Laboratory: Rees B. Rankin Research Group


The Computational Materials Design Laboratory (CMDL) is a research group of 'in silico' experts working to advance rational materials design in areas of heterogeneous interfacial phenomena. Our expertise specifically is in the use of Density Functional Theory (DFT) to characterize the surface properties of catalysts, sorbents, self-assembled bio-relevant molecules on metal surfaces, and organic nanoelectronic materials, where we seek to make fundamental and transformative discoveries via the 'descriptor' approach.

Research Overview

Our research uses DFT (Density Functional Theory) as implemented in the VASP plane-wave code and further implemented in the Materials Design 'MedeA' interface. This is a GUI-based tool that allows our students (graduate and/or undergraduate) to begin doing high-level quantum-mechanics based materials simulations with zero prior coding experience. Students begin work from day one in our group.

The Computational Materials Discovery research group focuses our efforts to accelerate progress towards rational materials design (RMD) via in silico techniques to create predictive design rules for heterogeneous interfacial phenomena. Specifically, we focus on solid material surfaces and their interactions with small gas or liquid molecules for applications in catalysis, electrochemistry, nano-electronics, biosensing and bioseparations, and more. Our research is conducted with the aim of creating a more energy-efficient, materials-sustainable future through fundamental transformations in technologies related to the above-mentioned applications.

Current Research

Oxygen Reduction Reaction (ORR) electrocatalysts: Working to break linear scaling rules and move this technology towards a platinum-free future

Carbon Dioxide Reduction Reaction (CO2RR) electrocatalysts: Working to bring product-selective catalysts towards lower overpotentials to create value-added fuels from this greenhouse gas

Amino Acid Monolayer Assembly on Copper Surfaces: Working to develop predictive design rules for geometric-energetic structure-property relations for discoveries towards origins of life, nanoelectronics, and more

Next-generation Superconducting Organic Thin Films: Working to discover tunability of electronic structure of organic salts on Silver surfaces with unique nano-superconducting properties


The laboratory is equipped with 120 cores of High-Performance Computing (HPC) workstations running the MedeA-VASP DFT package.


An assistant professor of Chemical Engineering, Dr. Rees B Rankin is the principal investigator and director of the Computational Materials Design Lab. Dr. Rankin has ~750,000 core-hours at the Center for NanoScale Materials HPC at Argonne National Laboratory.

Current Students:

  • Sahithi Ananthaneni (PhD candidate, expected thesis defense 2020)
  • Conor Waldt ’20 ChE


  • Tamara Lozano ’18 PhD
  • Ariel Thompson ’18 ChE
  • Zachery Smith ’17 ChE


Dr. Rees B. Rankin

Dr. Rees B. Rankin
Assistant Professor
Department of Biological and Chemical Engineering
White Hall Rm 313
(610) 519-6206