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Maria K. Chan

Scientist, Nanoscience

Computational modeling and AI/ML for materials design & understanding


Maria Chan is a scientist with the Center for Nanoscale Materials who studies nanomaterials and renewable energy materials, including solar cells and batteries and other energy storage, as well as photo- and electro-catalysts, thermal transport, and thermoelectrics. Particular focus is on using machine learning for efficient computational approaches and for interfacing computational models with materials characterization (x-ray, electron, and scanning probe). She is a senior fellow at the Northwestern Argonne Institute for Science and Engineering, and a fellow of the University of Chicago Consortium for Advanced Science and Engineering. She is also an associate editor at the ACS Journal Chemistry of Materials, a member of the Condensed Matter and Materials Research Committee of the National Academies of Sciences, Engineering, and Medicine, and serves on the advisory boards for the journal APL-Machine Learning, Duke’s aiM-NRT AI training project, and CEDARS EFRC.

Fall 2023: We are hiring postdocs and students! Please email me at mchan@​anl.​gov for details.


  • BSc, Physics and Applied Mathematics, University of California at Los Angeles
  • PhD, Physics, Massachusetts Institute of Technology

Research topics

  • First principles and atomistic modeling of nanomaterials and renewable energy materials, including photovoltaics, energy storage, photo- and electro-catalysts, thermal transport, and thermoelectrics
  • Development of first principles and machine learning approaches for materials property prediction
  • Methodology and software development for integrating atomistic modeling and experimental measurements
  • First principles computation in conjunction with synchrotron x-ray characterization to determine the structure of solid-water interfaces

Current/previous projects

  • Center for Nanoscale MaterialsTheory and Modeling group: structural and electronic properties of semiconductor nanoparticles, transition-metal dichalcogenides for catalysis, hybrid perovskite photovoltaics, connecting modeling to synchrotron characterization and microscopy techniques
  • DOE Early Career Award: development of FANTASTX (Fully Automated Nanoscale To Atomistic Structures from Theory and eXperiments) for determination of structures from x-ray, electron, and scanning probe characterization
  • Midwest Integrated Center for Computational Materials: inter-operable computational modeling codes to model transport at interfaces
  • AI/ML at Scientific User Facilities: use of artificial intelligence and machine learning for information extraction from x-ray, electron microscopy, and neutron data
  • DOE SBIR/STTR for data management framework, computer vision, and natural language processing towards labeled microscopy data
  • Center for Electrochemical Energy Science: high capacity lithium-ion, lithium-oxygen, and hybrid lithium-ion/lithium-oxygen battery materials, solid-electrolyte interphase, surface and interfacial interactions
  • DOE EERE Solar Energy Technology Office: grain boundaries and dopants in CdTe photovoltaics, degradation in Si photovoltaics
  • DOE ARPA-E SHIELD: nanostructured thermal barrier coatings
  • Integrated Imaging to Understand Photocatalysis: photocatalysis on transition oxide metal surfaces, integrated imaging with computational modeling
  • Argonne internal projects: computer-vision guided retrieval of microscopy images, intermediate band hybrid perovskite photovoltaics, non-equilibrium thermal transport, non-PGM catalysts
  • Industrial sponsors: electronic and lattice thermal transport modeling


Google Scholar profile



Published datasets at the Materials Data Facility

Lectures and seminars


Research News

Current postdoctoral/predoctoral associates

Current doctoral student

  • Ms Sam Tetef (University of Washington, co supervised with Gerald Seidler)
  • Mr Shinjan Dutta (Northwestern University, co supervised with Aggelos Katsaggelos)

Current research assistants

  • Ms Haili Jia (Johns Hopkins University)
  • Ms Annie Xu (University of Washington)
  • Mr David Flores (Penn State University)
  • Mr Thiago da Silva (Boise State University)

Former postdoctoral associates

  • Dr Alper Kinaci (Google Scholar)(LinkedIn)(Now Senior Computational Specialist at Northwestern University)
  • Dr Fatih Sen (Google Scholar)(LinkedIn)(Now Senior Scientist, Metallurgy and Modeling at Novelis)
  • Dr Liang Li (Google Scholar)(LinkedIn) (Now Founding Engineer @ Novel)
  • Dr Yi Xia (Google Scholar)(Now postdoctoral fellow at Northwestern University)
  • Dr Kendra Letchworth-Weaver (Rahman Named Fellow)(Google Scholar)(LinkedIn)(Now Assistant Professor at James Madison University)
  • Dr Denise Ford (Duke University)
  • Dr Ji-Sang Park (Website)(Now an Assistant Professor at Kyungpook National University)
  • Dr Arun Mannodi Kanakkithodi (Google Scholar)(LinkedIn)(Website)(Now Assistant Professor at Purdue University)
  • Dr Joydeep Munshi (Google Scholar)(Now Research Scientist at GE)
  • Dr Davis Unruh (Google Scholar)(Now Research Scientist at Samsung)

Former doctoral students

  • Dr Chris Buurma (Now Modeling and Simulation Scientist at Battelle)
  • Dr Joseph Kubal (visiting from Purdue University)(Now Assistant Chemical Engineer at Argonne National Lab)
  • Dr Lynza Sprawl (visiting from Oregon State University)(Now Senior R&D Engineer at Honeywell)
  • Dr Mingren Shen (University of Wisconsin Madison, co supervised with Professor Dane Morgan)(Now Software Development Engineer at Amazon)
  • Dr Eric Schwenker (Northwestern University, co supervised with Professor Chris Wolverton)(Now Computer Vision Engineer at Path Robotics, Inc.)
  • Dr Weixin Jiang (Northwestern University, co supervised with Professor Ollie Coissart)(Now Machine Learning Engineer at Uber)

Former research assistants

  • Ms Karen Zheng (UIUC) (Now a Food Scientist)
  • Ms Jessi Hartman (UCDavis) (Now PhD student at UIUC)
  • Ms Amy Wey (Cornell University) (Now Software Engineer at Galaxy Digital)
  • Mr Mutian (Josh) Liu (University of Chicago)(Now Senior Software Engineer at Meta)
  • Mr Ryan Pencak (Bucknell University) (Now Software Engineer at NYDIG)
  • Mr Michael Toriyama (UIUC) (2018 Barry Goldwater Scholar)(Now PhD student at Northwestern)
  • Mr Thierry Wambo (University of Texas San Antonio) (Now Data Scientist at Lockheed Martin)
  • Mr Ryan Pederson (Virgnia Tech) (Now PhD student at UC Irvine)
  • Ms Grace Lu (Northwestern University) (Now PhD student at UIUC)
  • Mr Jackson O’Donnell (LinkedIn)(University of Chicago) (Now PhD student at UC Santa Cruz)
  • Mr Spencer Hills (LinkedIn)(Wheaton College) (Now medical student)
  • Mr Isaac Malsky (University of Chicago) (Now PhD student at University of Michigan)
  • Ms Sarah O’Brien (Northwestern University) (Now Cloud Engineer at Sonos)
  • Mr Viraaj Jayaram (University of Chicago) (Now PhD student at Yale)
  • Ms Sankhya Hirani (UIUC) (Now PhD student at U Washington)
  • Mr Rahim Raja (University of Chicago)
  • Mr Marcel Chlupsa (Kansas State University)(Now PhD student at University of Michigan)
  • Mr Trevor Spreadbury (MIT)(Now Software Engineer at Data Science Institute (DSI) at the University of Chicago)
  • Mr Buduka Ogonor (University of Chicago)
  • Ms Victoria Adebayo (Howard University)
  • Mr Justin Pothoof (University of Washington)