Chemical Engineering, Carnegie Mellon University
Ph.D., Massachusetts Institute of Technology, 2015

Our research work is focused on study of chemical, mechanical, electronic, and thermal properties of nano sized materials. At nano scales, entropic fluctuations become more prominent and materials behave differently. Our work is on capturing these effects in real devices and applications requires a range of modeling approaches, from hard theory (DFT and kinetics), to soft theory (continuum, statistical mechanics and molecular dynamics), and up through systems engineering approaches. There are various application to study such effect, including biomedical sensors (nanotube-based optical sensors)  and energy applications (CO2 to fuels, fuel cells, thermal catalysis). Following are our major projects:

  • Controlling selectivity of nanoscale interfaces with co-adsorbates and soft functionalizations
  • Machine-learning based approaches to accelerate materials screening
  • Bayesian methods for complex reaction mechanism reduction and elucidation
Most Cited Publications
  1. "Molecular recognition using corona phase complexes made of synthetic polymers adsorbed on carbon nanotubes." Jingqing Zhang, Markita P Landry, Paul W Barone, Jong-Ho Kim, Shangchao Lin, Zachary W Ulissi, Dahua Lin, Bin Mu, Ardemis A Boghossian, Andrew J Hilmer, Alina Rwei, Allison C Hinckley, Sebastian Kruss, Mia A Shandell, Nitish Nair, Steven Blake, Fatih Şen, Selda Şen, Robert G Croy, Deyu Li, Kyungsuk Yum, Jin-Ho Ahn, Hong Jin, Daniel A Heller, John M Essigmann, Daniel Blankschtein, Michael S Strano. Nature nanotechnology.
  2. "To address surface reaction network complexity using scaling relations machine learning and DFT calculations." Zachary W Ulissi, Andrew J Medford, Thomas Bligaard, Jens K Nørskov. Nature communications.
  3. "Diameter-dependent ion transport through the interior of isolated single-walled carbon nanotubes." Wonjoon Choi, Zachary W Ulissi, Steven FE Shimizu, Darin O Bellisario, Mark D Ellison, Michael S Strano. Nature communications.
  4. "Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction." Zachary W Ulissi, Michael T Tang, Jianping Xiao, Xinyan Liu, Daniel A Torelli, Mohammadreza Karamad, Kyle Cummins, Christopher Hahn, Nathan S Lewis, Thomas F Jaramillo, Karen Chan, Jens K Nørskov. ACS Catalysis.
  5. "Active learning across intermetallics to guide discovery of electrocatalysts for CO 2 reduction and H 2 evolution." Kevin Tran, Zachary W Ulissi. Nature Catalysis.
Recent Publications
  1. "Multi-Task Machine Learning to Predict ORR Catalyst Descriptors and Performance across Surface Composition." Aini Palizhati, Seoin Back, Kevin Tran, Zachary Ulissi. 2019 AIChE Annual Meeting.
  2. "Graph Convolutional Machine Learning Methods for the Predictions of Adsorption and Thermochemistry and Surface Stability." Seoin Back, Aini Palizhati, Wen Zhong, Nianhan Tian, Kevin Tran, Zachary Ulissi. 2019 AIChE Annual Meeting.
  3. "Thermodynamic Techniques to Capture Non-Ideal Surfactant Assembly at Hard Nanoscale Interfaces." Junwoong Yoon, Zachary Ulissi. 2019 AIChE Annual Meeting.
  4. "Towards Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural Networks." Aini Palizhati, Wen Zhong, Kevin Tran, Seoin Back, Zachary W Ulissi. Journal of chemical information and modeling.
  5. "Convolutional neural network of atomic surface structures to predict binding energies for high-throughput screening of catalysts." Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran, Zachary W Ulissi. The journal of physical chemistry letters.

Nanotechnology: Small Things Matter

Chad Mirkin
Thursday, February 2, 2017 - 4:30pm to 6:00pm

Nanotechnology is an interdisciplinary field focused on studying and manipulating ultraminiaturized structures, ones with at least one dimension 10,000 times smaller than the diameter of a human hair. This field has the potential to transform almost every aspect of our lives for the better – from enabling our cell phones and computers to run faster to generating our power more efficiently to making our tennis racquets and golf clubs lighter and more durable to making our medicines and drugs more efficacious. How can such small materials lead to such big advances in...

Microsystems Technology Office-Wide Broad Agency Announcement

  • By Aude Marjolin
  • 19 September 2016

MTO seeks to develop high-risk, high-reward technologies that create and prevent strategic surprise, help secure the Department of Defense's (DoD) technological superiority and address the complex threats facing U.S. national security. Proposed research should investigate innovative approaches that enable revolutionary advances in science, devices, or systems. Specifically excluded is research that primarily results in evolutionary improvements to the existing state of practice.