Broader Impact Highlights

Graduate Training in Machine Learning for Materials Design

October 1, 2022

The DMREF research work, led by Dr. Nina Andrejevic, a female material scientist in Mingda Li’s group, was a critical component in Nina’s Doctoral Thesis, titled “Machine Learning-Augmented Spectroscopies for Intelligent Materials Design”. The thesis was subsequently selected and published by Springer as part of the Springer Theses series in 2022, in “Recognizing Outstanding PhD Research.”

Engaging Underrepresented Undergraduate Students in Organic Semiconductor Research

July 1, 2021

Due to COVID restrictions, it was difficult to bring undergraduate researchers into our laboratory over the Summer of 2021. So instead, we reached out to local PUI Centre College in Danville, KY, and particularly Prof. Vanessa Song, a first-year professor at that institution.

HybriD3 Theory Training Workshop

V. Blum, Y. Kanai

This workshop introduces students and other early-career scientists to the theory and practical applications of atomistic modeling techniques in materials science, chemistry, and condensed matter physics, particularly first-principles electronic structure calculations.

Molecular Assembly in K-12 and Innovation

P. Ortoleva, A. Flood, S. Tait, K. Raghavachari

Benefits to K-12 and public education by outreach activities that highlight the way materials are made in our project by self-assembly.

Luis De Jesus Named Assistant Professor | Sarbajit Banerjee Named 2021 Recipient of American Chemical Society Diversity Award

With support from the DMREF program, we have built and sustained an authentic partnership with the University of Puerto Rico Cayey. One of our UPR students, Luis De Jesus, was a PhD student with Sarbajit Banerjee at Texas A&M.

DMR-2D Data Framework Integration

D. Vanderbilt

Existing materials databases, constructed in the spirit of the Materials Genome Initiative, are built almost exclusively by DFT engines, and thus frequently make incorrect predictions for correlated materials. Here, instead, a wide spectrum of materials are systematically characterized by a variety of DFT and beyond-DFT level theories.

Luis De Jesus: From Undergraduate to Assist. Prof.

(Top) Undergraduate workshop at University of Puerto Rico-Cayey. (Lower left) De Jesus and Banerjee discussing research in laboratory. (Lower right) De Jesus and Banerjee received 2018 Robert S. Hyer award.

Chemically Responsive Liquid Crystals

R. Twieg, N. Abbott

This DMREF project team has collaborated with Platypus Technologies LLC to develop wearable liquid crystalline sensors for monitoring human exposure to toxic gases. The need for wearable sensors to detect Cl2 and other toxic gases, which emerged from discussions with Platypus Technologies LLC, motivated our DMREF team to design new classes of chemically responsive liquid crystals to meet this societal need.

Interface-promoted Assembly and Disassembly Processes for Rapid Manufacture of Complex Hybrid Nanomaterials

W. Johnson

PI Johnson, M.S. candidate Erickson and Ph.D. candidate Cesar Ron led Learning Abroad courses in Ecuador in August 2017 and 2018. Of particular interest to this project is the development of Lateral Channel Biofiltration systems to simultaneously achieve two critical goals: a) drive lateral seepage through alluvium and thereby focus deposition of particle-bound contaminants and precious metals in target alluvial zones between contaminated rivers and constructed lateral channels for later exploitation by miners; b) improve the quality of water in constructed lateral channels for exploitation by locals

Discovery, Development and Deployment of High Temperature Coating – Substrate Systems

T. Pollock

UCSB DMREF students along with 55 other students from 15 countries had the opportunity to participate in the Summer School on Materials in 3D: Modeling and Imaging at Multiple Length Scales.

Training Graduate Students in the Art of MOCVD

Graduate students Dinushi Jayatunga and Reza Karim collaborating on a growth sequence in the MOCVD instrument

Dynamic Control of Hierarchical Soft Materials via Molecular Design and 3-D Printing

Y. Diao, S. Rogers, D. Guironnet, C. Sing

The grant has helped support an outreach program for high school girls of grades 9-12 co-organized by the Women in Engineering Program at University of Illinois. Over the past year, we added brand new activities introducing molecular assembly through fun exercises on liquid crystals, nucleation and growth, and shape memory alloys. Further, visiting students were excited to experience 3D printing of chocolate during our outreach program.

Bridge Opportunity for Transfer Student Success

Due to the systemic challenges facing underrepresented groups in STEM, solutions require long-term support rather than brief interventions.

GEMSEC AbaloneTM Summer Science Camp

R. Overney, M. Sarikaya

The camp focuses on molecular biomimetics, computational modeling, and introductory AI and deep learning. High school students conduct work on science projects, attend lectures, and present their findings.

Methods for 3D Microstructure Studies Workshop

G. Rohrer

The broader impact of the workshop was the transmission of skills and tools developed as part of this project to dozens of other scientists in the US and abroad.

Graduate Certificate in Data Science for the Chemical Industry and Data Science Internships

M. Grover

Meredith and Grover helped develop a new graduate certificate program consisting of four courses at Georgia Tech in Data Science for the Chemical Industry (DSCI).

Defect & Dopant Predictions for Thermoelectric Materials

E. Toberer

Due to the systemic challenges facing underrepresented groups in STEM, solutions require long-term support rather than brief interventions. We have targeted community college transfer students as a critical population where lasting impacts can be achieved via a our in-house summer program Bridge Opportunity for Transfer student Success.

Scientists as Ambassadors

International collaborations provide opportunities for students to broaden their horizons while also serving as ambassadors to the world. Our team enjoys extensive international collaborations which can provide opportunities for students to study abroad. Two graduate students who worked on this project were able to exploit these opportunities for such collaborations.

Scientists as Ambassadors

HE Huimin’s first authored-paper was highlighted in Advanced Functional Materials. Mr. HE stands besides his American mentor Greg Payne (University of Maryland) and his advisor DONG Hua (Prof. South China University of Technology)

Attracting College and High School Students to STEM

Dr. Shen’s lab hosted a Regional Computational Biophysics Symposium for students and postdocs on June 23, 2017. We had 53 registered participants including 9 junior and senior local high school students. Graduate students and postdoctoral fellows from DC/Baltimore/Delaware colleges gave 17 short talks covering a range of topics, including state-of-the-art molecular simulations of proteins, lipids, polysaccharides, transmembrane proteins as well as computational protein design, coarse-grained and polarizable models.

Observation of Structural Phase Changes Driven by Electrostatic Gating

E. Reed

Our efforts in data mining and machine learning have resulted in a number of new databases and predictions. These include: a database of over 1,000 2D materials that exist naturally as layered materials in the bulk (a), exploration of possible 2D materials that could be used in phase change applications, prediction of new superionic solid state Li-containing battery materials, and the creation of a website that allows researchers to easily search and predict the conductivity of solid-state electrolyte materials.

Data Driven Discovery of Conjugated Polyelectrolytes for Neuromorphic Computing

The project provides an excellent opportunity to train high school, undergraduate and graduate students, postdoctoral scholars, and a high school teacher.

HybriD3 Theory Training Workshop

The concepts behind our computational approaches were highlighted to a group of approximately sixty participating students and early-career post-doctoral researchers based at North Carolina Universities at a dedicated training workshop on September 28-29, 2018. The audience included both students with computational backgrounds as well as their experimental peers, aiming to dip their toes into the principal concepts of theory and modeling.

HybriD3 Experiment Training Workshop

We organized an experimental training workshop on September 12-13, 2019 at NC State University. The workshop was aimed to introduce emerging concepts in the experimental material sciences to early career scientist including postdoctoral researchers, graduate and undergraduate students.

Self-assembled Peptide-p-electron Supramolular Polymers:Code Sharing and Undergraduate Research

A primary goal of this work is to make the computational tools broadly available to the community. To achieve this, we have hosted both our inexpensive peptide model and machine learning protocol for peptide design on the code sharing site GitHub for free, open-source, public download.

Self-assembled Peptide-p-electron Supramolular Polymers:Workforce Training, Outreach, and Data Sharing

Workforce training. PhD graduates Dr. Rachael Mansbach and Dr. Bryce Thurston, trained under this award, secured postdoctoral positions at Los Alamos and Sandia National Labs.

Self-assembled Peptide-p-electron Supramolular Polymers:Student Training and Dissemination

Undergraduate and High School Research. At JHU, undergraduates Rachel Barrows and Celina Nichols worked on biosensitive electronic devices, and Clara Troyano-Valls on heterostructure self-sorting. Clara will enter MIT for graduate work in Chemical Engineering. At Chicago, undergraduate Olivia Dunne and high school senior Isabella Moughal worked on molecular simulations of peptides. Isabella will attend UIUC for an undergraduate degree in engineering. At UIUC, high school student Dina Hashash developed 3D visualizations of assembled oligopeptides.Broad Dissemination. All computational codes have been hosted on GitHub (, simulation trajectories on the Materials Data Facility (, and a project webpage provides information about the team and research outcomes (

Special Achievements of PI Zhang’s Students

Qiyue Wang was awarded the first (2021) Steven Weinberg Research Award by the Texas Section of American Physical Society (APS).

Self-assembled Peptide-p-electron Supramolular Polymers:FAIR Data and Student Training

Broad dissemination. All computational codes have been hosted on GitHub (, simulation trajectories on the Materials Data Facility ( and Zenodo (, and a project webpage provides information about the team and research outcomes (

Workforce Development by Advancing MGI Competencies

Data, computation, and experiment are key pillars for achieving competencies required for the future of manufacturing and cross-cutting, convergent, and interdependent fields of research that could offer long-term economic impact and enhance the national security of the United States.

Evidence for Spin Swapping in an Antiferromagnet

In outreach activities, we have sought to inspire the next generation of researchers from different age groups and backgrounds. We have focused on building approachable and adaptive demonstrations of scientific experiments for K-12 classrooms, including in-person and virtual projects. We are also working with undergraduate students within the department on their research projects to kickstart their career.

Supporting the COVID Community

PI Marder has been very active in the last six months on broader impact activities pertaining to

MGI Outreach in Puerto Rico

Designing Materials to Revolutionize Our Engineering FutureBroader ImpactsDMREF-1626967MGI Outreach in Puerto RicoTop: Workshop at UPR Cayey, 5th March 2019. Bottom left: Summer intern Kenneth Martinez Algarin performing research. Bottom right: Luis De Jesus and Sarbajit Banerjee at the Robert S. Hyer Award ceremony.

Solar Cells from Earth Abundant Cu3VVI4 Materials

R. Agrawal, Y. Yan

We have developed a novel technique to grow thin films from nanoparticles in the Cu3VVI4 system. Such films display micron-sized dense grains suitable for semiconductor device applications.