The Goldsmith Lab

Modeling Catalysts and Materials for Sustainable Energy & Chemicals

University of Michigan - Department of Chemical Engineering


The Goldsmith Lab performs interdisciplinary research using state-of-the-art electronic-structure theory and molecular simulation, as well as data analytics tools, to understand catalysts and materials under realistic conditions, and to help generate a platform for their design and use in sustainable fuel production, energy storage, and pollution reduction. See the posters below for more information about our current research thrusts and recent research highlights.

Catalysts and materials for a sustainable future

Click the poster for info about some of our research group thrusts, namely: (i) The investigation of amorphous materials for their use as catalysts and supports for alternative fuel production and pollution reduction; (ii) Understanding nanoclusters and atomically dispersed metal-complexes supported by metal oxides for natural gas conversion; (iii) Homogeneous organometallic complexes as C-H activation catalysts; and (iv) Using machine learning to accelerate discovery of catalysts and materials. We also have collaborative electrocatalysis projects for flow batteries and wastewater remediation.

Data analytics to discover materials insights

As part of the Novel Materials Discovery Laboratory, a major goal is to develop data analytics tools to uncover scientific insights from large materials repositories. Dr. Goldsmith's group is using subgroup discovery to find and describe interesting local patterns in materials-science data. While at the FHI Theory Department and in collaboration with Dr. Boley, two illustrative examples were considered to: (1) discover interpretable models that classify the octet binary materials as either zincblende or rocksalt, and (2) elucidate structure-property relationships of gold clusters in the gas phase. Read here and here.

Understanding gold clusters in the gas phase

With the L. M. Ghiringhelli Group, we are examining the (meta)stable structures of gold clusters present at finite temperature using van der Waals (vdW) corrected density-functional theory and replica-exchange ab initio molecular dynamics. Inclusion of many-body vdW interactions is needed for predicting accurate isomer energetics, and its importance grows as the cluster size increases. Temperature effects are observed to typically stabilize three-dimensional structures over planar structures at finite temperature. Gold cluster structures are assigned using far-IR spectroscopy obtained by the Fieleke Group and theoretical predictions.

Synthesis and characterization of Cu-hydride clusters

Copper hydrides have attracted interest for their ability to catalyze the reduction of unsaturated carbonyls, electron deficient alkenes, alkynes, and even CO2. Here, atomically precise copper hydride clusters [Cu14H12(phen)6(PPh3)4]Cl]2, [Cu18H17(PPh3)10]Cl, and [Cu25H22(PPh3)12]Cl were synthesized and characterized in collaboration with the Hayton group. Most remarkably, the [Cu25H22(PPh3)12]Cl is the first copper nanocluster with metallic copper character. Generally, these homogeneous copper clusters represent an opportunity to study the reactivity of Cu nanoclusters, particularly for CO2 reduction. Read here and here.

Route to renewable high-density fuels

Together with Benjamin Harvey and colleagues at China Lake (US Navy, Naval Air Warfare Center Weapons Division), we demonstrated that linalool, a linear terpene alcohol, can be selectively converted by ruthenium metathesis catalysts under solvent-free conditions to 1-methyl-cyclopent-2-enol and isobutylene in quantitative yield. Dehydration of the alcohol under mild conditions followed by low-temperature thermal dimerization yields methylcyclopentadiene dimer, which can be readily converted into a high-density fuel. Read here.

Single atom formation under reaction conditions

Highly active and selective single atom catalysts can spontaneously form from their nanocluster hosts under reaction conditions. In collaboration with the Wei-Xue Li Group, we conducted an ab initio thermodynamics study to understand the effects of CO and NO reactants on the disintegration of metal-oxide supported Rh, Pd, and Pt nanoparticles into single atom complexes. Read article here. Ongoing work is being performed to gain a deeper understanding of the interplay between single atoms and nanoclusters under catalytic conditions.

[Research Highlights Archive]



Bryan R. Goldsmith
Assistant Professor
Download CV here

Prof. Goldsmith obtained his BS in chemical engineering at the University of California Riverside (2010) and his PhD in chemical engineering with Baron Peters at the University of California Santa Barbara (2015). Before joining Michigan in 2017, he was a Humboldt Postdoctoral Fellow at the Fritz Haber Institute of the Max Planck Society in Berlin, Germany working with Luca Ghiringhelli and Matthias Scheffler. Prof. Goldsmith's overarching research goals are to use computational modeling to help understand and design catalysts and materials for sustainable chemistry, pollution reduction, and alternative fuel applications. His research interests span heterogeneous catalysis, electrocatalysis, data science & machine learning, quantum mechanical modeling, and molecular simulation.
Email: bgoldsm <at>


Jin-Xun Liu
Research Fellow
Download CV here

Dr. Jin-Xun Liu received his Ph.D in theoretical catalysis from Dalian Institute of Chemical Physics, Chinese Academy of Sciences (2015) under the supervision of Prof. Wei-Xue Li. After, he worked as a postdoctoral researcher in the Department of Chemical Engineering & Chemistry at Eindhoven University of Technology with Prof. Emiel J.M. Hensen (2015-2018). His current research interests are focused on theoretical catalysis including structure sensitivity of nanocatalysts, reaction mechanisms, and nanoscale effects in heterogeneous catalysis and electrocatalysis using DFT, molecular simulation, and machine learning.
Email: jinxun <at>


Frank Doherty
Ph.D Pre-Candidate

Frank Doherty obtained his B.S. in Chemical Engineering from Washington University in Saint Louis (2012). Prior to attending the University of Michigan, Frank worked as an environmental engineering consultant in Maryland and gained onsite experience working at a cement manufacturing facility and a coal-fired power plant. In his free time, Frank enjoys reading, cooking, swimming, and singing. Frank's research interests include heterogeneous catalysis, especially for applications in energy and the environment, and machine learning/data science.
Email: fdoherty <at>


Jacques Esterhuizen
Ph.D Pre-Candidate

Jacques completed his B.S. in Chemical Engineering at the University of Southern California in 2017. His research interests include heterogeneous catalysis, electrochemical surface science, and data science. In his spare time, Jacques enjoys cooking, live music, and the outdoors. He is co-advised between Prof. Goldsmith and Prof. Linic.
Email: esterhui <at>


Jonathan Altes

Jonathan is an undergraduate pursuing a B.S. in chemical engineering at the University of Michigan since 2016. He enjoys reading, running, and playing cards with friends. He is studying heterogeneous catalysis by transition metal single atoms and nanoparticles supported on metal oxides.
Email: altesj <at>


Jacob Florian

Jacob is an undergraduate pursuing a B.S. in Chemical Engineering at U-M since 2017. He enjoys playing tennis and reading in his spare time. Jacob is currently studying the effects of temperature and van der Waals on the stability of nanoclusters.
Email: florianj <at>



✪ We are always looking for excellent graduate students interested in computational catalysis and materials, and/or data science. We are building a diverse and active research group that is involved in collaborations around the world. If interested, send your resume and a short statement of intent to bgoldsm(at)

[Goldsmith Group Alumni]


* = corresponding author

Online collections of our publications:
  • ResearcherID: K-9502-2014
  • ORCID: 0000-0003-1264-8018
  • Scopus: 55773895600
  • Google Scholar
  • Research Gate
  • NEWS

    7/2/2018: Goldsmith had a great time attending the Gordon Research Conference on Catalysis, which focused on accelerating catalytic solutions to global grand challenges.

    5/15/2018: Congrats to Jacques Esterhuizen (Linic/Goldsmith Lab) on passing the ChE Doctoral Candidacy Exam with distinction, which is an honor reserved for the best student (academics & research) in their first-year class.

    4/14/2018: Congrats to Jacques Esterhuizen for being awarded a Rackham Predoctoral Research Grant to help carry out his proposed research.

    3/21/2018: Goldsmith gave an invited talk in the Machine Learning for Catalysis Research Symposium at the ACS 255th National Meeting. The talk titled "Finding patterns, correlations, and descriptors in materials science data using subgroup discovery and compressed sensing" can be found here.

    1/27/2018: Goldsmith will give a seminar at the Department of Chemical and Environmental Engineering at UC Riverside on Feb. 9th. He will also present an educational outreach talk to the local AIChE and EWB Chapters.

    1/25/2018: Goldsmith will be a Session Co-Chair for “New Developments in Computational Catalysis I” at the 2018 AIChE Annual Meeting. Goldsmith also will be a Symposium Organizer for “Understanding Catalytic Sites on Amorphous and Disordered Materials” at the ACS 256th Fall Meeting.

    11/2/2017: The sophomore ChE students in my class presented posters on chemical processes to middle schoolers from Detroit. Check out the poster gallery to learn about chemical engineering in everyday life!

    7/1/2017: What's your favorite molecule? One of Dr. Goldsmith's favorites is ammonia. See why, as well as many Nobel Laureate's favorite molecules too.

    6/15/2017: Goldsmith and colleagues had their research highlighted by the Lindau Nobel Laureate Meetings.

    6/01/2017: I am thrilled to join University of Michigan - Ann Arbor in September as an Assistant Professor in the Department of Chemical Engineering!

    - Link to Goldsmith Lab News Archive


    Current and Past Sponsors

    Alexander von Humboldt Foundation
    Catalysis Science Initiative of the DOE, Basic Energy Sciences
    National Science Foundation Center for Chemical Innovation
    National Science Foundation Partnership for International Research
    International Center For Materials Research, NSF


    Bryan R. Goldsmith
    [Faculty webpage]
    ☎    (734) 764-3627
          University of Michigan
    Department of Chemical Engineering
    B28-2044W North Campus Research Complex
    2800 Plymouth Road, Ann Arbor
    Michigan, 48109-2136