For the most up-to-date list of publications, please refer to Google Scholar.

Journal Articles


  1. In Situ Neutron Scattering Study of the Structure Dynamics of the Ru/Ca2N: e- Catalyst in Ammonia Synthesis
    Yu, X., Moon, J., Cheng, Y., Daemen, L., Liu, J., Kim, S., Kumar, A., Chi, M., Fung, V., Ramirez-Cuesta, A., and others, .
    Chemistry of Materials (2023)


  1. Atomic structure generation from reconstructing structural fingerprints
    Fung, V.Jia, S., Zhang, J., Bi, S., Yin, J., and Ganesh, P.
    Machine Learning: Science and Technology (2022)
  2. Quinary, Senary, and Septenary High Entropy Alloy Nanoparticle Catalysts from Core@Shell Nanoparticles and the Significance of Intraparticle Heterogeneity
    Bueno, S., Leonardi, A., Kar, N., Chatterjee, K., Zhan, X., Chen, C., Wang, Z., Engel, M., Fung, V., and Skrabalak, S.
    ACS Nano (2022)
  3. CH4 Activation over Perovskite Catalysts: True Density and Reactivity of Active Sites
    Polo-Garzon, F., Fung, V., Zhang, J., Bao, Z., Meyer III, H., Kidder, M., and Wu, Z.
    ACS Catalysis 12, 11845—11853, (2022)
  4. CO2-Assisted Oxidative Dehydrogenation of Propane over VOx/In2O3 Catalysts: Interplay between Redox Property and Acid-Base Interactions
    Jiang, X., Lis, B., Purdy, S., Paladugu, S., Fung, V., Quan, W., Bao, Z., Yang, W., He, Y., Sumpter, B., Page, K., Wachs, I., and Wu, Z.
    ACS Catalysis 12, 11239—11252, (2022)
  5. Hydrogen spillover and its relation to hydrogenation: observations on structurally defined single-atom sites
    Hulsey, M., Fung, V., Hou, X., Wu, J., and Yan, N.
    Angewandte Chemie International Edition , , (2022)
  6. Measuring and directing charge transfer in heterogenous catalysts
    Zachman, M., Fung, V., Polo-Garzon, F., Cao, S., Moon, J., Huang, Z., Jiang, D., Wu, Z., and Chi, M.
    Nature Communications 13, 1—8, (2022)
  7. Physically Informed Machine Learning Prediction of Electronic Density of States
    Fung, V., Ganesh, P., and Sumpter, B.
    Chemistry of Materials 34, 4848—4855, (2022)
  8. High-throughput predictions of metal-organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
    Rosen, A., Fung, V., Huck, P., O'Donnell, C., Horton, M., Truhlar, D., Persson, K., Notestein, J., and Snurr, R.
    npj Computational Materials 8, 1—10, (2022)
  9. Revealing the interplay between intelligent behavior and surface reconstruction of non-precious metal doped SrTiO3 catalysts during methane combustion
    Bao, Z., Fung, V., Moon, J., Hood, Z., Rochow, M., Kammert, J., Polo-Garzon, F., and Wu, Z.
    Catalysis Today 8, 1—10, (2022)


  1. Inverse design of two-dimensional materials with invertible neural networks
    Fung, V., Zhang, J., Hu, G., Ganesh, P., and Sumpter, B.
    npj Computational Materials 7, 1—9, (2021)
  2. Single-Atom High-Temperature Catalysis on a Rh1O5 Cluster for Production of Syngas from Methane
    Tang, Y., Fung, V., Zhang, X., Li, Y., Nguyen, L., Sakata, T., Higashi, K., Jiang, D., and Tao, F.
    Journal of the American Chemical Society 143, 16566—16579, (2021)
  3. Benchmarking graph neural networks for materials chemistry
    Fung, V., Zhang, J., Juarez, E., and Sumpter, B.
    npj Computational Materials 7, 1—8, (2021)
  4. New insights into the bulk and surface defect structures of ceria nanocrystals from neutron scattering study
    Luo, S., Li, M., Fung, V., Sumpter, B., Liu, J., Wu, Z., and Page, K.
    Chemistry of Materials 33, 3959—3970, (2021)
  5. Work Function Engineering of 2D Materials: The Role of Polar Edge Reconstructions
    Hu, G., Fung, V., Huang, J., and Ganesh, P.
    The Journal of Physical Chemistry Letters 12, 2320—2326, (2021)
  6. Oxidative dehydrogenation of propane to propylene with soft oxidants via heterogeneous catalysis
    Jiang, X., Sharma, L., Fung, V., Park, S., Jones, C., Sumpter, B., Baltrusaitis, J., and Wu, Z.
    ACS Catalysis 11, 2182—2234, (2021)
  7. Machine learned features from density of states for accurate adsorption energy prediction
    Fung, V., Hu, G., Ganesh, P., and Sumpter, B.
    Nature Communications 12, 1—11, (2021)
  8. Nickel-Platinum Nanoparticles as Peroxidase Mimics with a Record High Catalytic Efficiency
    Xi, Z., Wei, K., Wang, Q., Kim, M., Sun, S., Fung, V., and Xia, X.
    Journal of the American Chemical Society 143, 2660—2664, (2021)
  9. In Situ Strong Metal--Support Interaction (SMSI) Affects Catalytic Alcohol Conversion
    Polo-Garzon, F., Blum, T., Bao, Z., Wang, K., Fung, V., Huang, Z., Bickel, E., Jiang, D., Chi, M., and Wu, Z.
    ACS Catalysis 11, 1938—1945, (2021)


  1. Control of single-ligand chemistry on thiolated Au25 nanoclusters
    Cao, Y., Fung, V., Yao, Q., Chen, T., Zang, S., Jiang, D., and Xie, J.
    Nature Communications 11, 1—7, (2020)
  2. Descriptors for hydrogen evolution on single atom catalysts in nitrogen-doped graphene
    Fung, V., Hu, G., Wu, Z., and Jiang, D.
    The Journal of Physical Chemistry C 124, 19571—19578, (2020)
  3. Alcohol-induced low-temperature blockage of supported-metal catalysts for enhanced catalysis
    Polo-Garzon, F., Blum, T., Fung, V., Bao, Z., Chen, H., Huang, Z., Mahurin, S., Dai, S., Chi, M., and Wu, Z.
    ACS Catalysis 10, 8515—8523, (2020)
  4. Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles
    Wang, K., Fung, V., Wu, Z., and Jiang, D.
    The Journal of Physical Chemistry C 124, 18557—18563, (2020)
  5. Hydrogen in Nanocatalysis
    Fung, V., Hu, G., Wu, Z., and Jiang, D.
    The Journal of Physical Chemistry Letters 11, 7049—7057, (2020)
  6. Understanding the conversion of ethanol to propene on In2O3 from first principles
    Huang, R., Fung, V., Wu, Z., and Jiang, D.
    Catalysis Today 350, 19—24, (2020)
  7. Harnessing strong metal--support interactions via a reverse route
    Wu, P., Tan, S., Moon, J., Yan, Z., Fung, V., Li, N., Yang, S., Cheng, Y., Abney, C., Wu, Z., Savara, A., Momen, A., Jiang, D., Su, D., Li, H., Zhu, W., Dai, S., and Zhu, H.
    Nature Communications 11, 1—10, (2020)
  8. Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides
    Hu, G., Fung, V., Sang, X., Unocic, R., and Ganesh, P.
    npj Computational Materials 6, 1—9, (2020)
  9. The interplay between surface facet and reconstruction on isopropanol conversion over SrTiO3 nanocrystals
    Bao, Z., Fung, V., Polo-Garzon, F., Hood, Z., Cao, S., Chi, M., Bai, L., Jiang, D., and Wu, Z.
    Journal of Catalysis 384, 49—60, (2020)
  10. Nature of reactive hydrogen for ammonia synthesis over a Ru/C12A7 electride catalyst
    Kammert, J., Moon, J., Cheng, Y., Daemen, L., Irle, S., Fung, V., Liu, J., Page, K., Ma, X., Phaneuf, V., Tong, J., Ramirez-Cuesta, A., and Wu, Z.
    Journal of the American Chemical Society 142, 7655—7667, (2020)
  11. Radical chemistry and reaction mechanisms of propane oxidative dehydrogenation over hexagonal boron nitride catalysts
    Zhang, X., You, R., Wei, Z., Jiang, X., Yang, J., Pan, Y., Wu, P., Jia, Q., Bao, Z., Bai, L., Jin, M., Sumpter, B., Fung, V., Huang, W., and Wu, Z.
    Angewandte Chemie International Edition 59, 8042—8046, (2020)
  12. A new trick for an old support: Stabilizing gold single atoms on LaFeO3 perovskite
    Tian, C., Zhang, H., Zhu, X., Lin, B., Liu, X., Chen, H., Zhang, Y., Mullins, D., Abney, C., Shakouri, M., Chernikov, R., Hu, Y., Polo-Garzon, F., Wu, Z., Fung, V., Jiang, D., Liu, X., Chi, M., Jimmy, J., and Dai, S.
    Applied Catalysis B: Environmental 261, 118178, (2020)
  13. Electronic band contraction induced low temperature methane activation on metal alloys
    Fung, V., Hu, G., and Sumpter, B.
    Journal of Materials Chemistry A 8, 6057—6066, (2020)
  14. Perovskite-supported Pt single atoms for methane activation
    Wan, Q., Fung, V., Lin, S., Wu, Z., and Jiang, D.
    Journal of Materials Chemistry A 8, 4362—4368, (2020)


  1. Real time monitoring of the dynamic intracluster diffusion of single gold atoms into silver nanoclusters
    Zheng, K., Fung, V., Yuan, X., Jiang, D., and Xie, J.
    Journal of the American Chemical Society 141, 18977—18983, (2019)
  2. Methane Chemisorption on Oxide-Supported Pt Single Atom
    Fung, V., Hu, G., Tao, F., and Jiang, D.
    ChemPhysChem 20, 2217—2220, (2019)
  3. Superior electrocatalytic hydrogen evolution at engineered non-stoichiometric two-dimensional transition metal dichalcogenide edges
    Hu, G., Fung, V., Sang, X., Unocic, R., and Ganesh, P.
    Journal of Materials Chemistry A 7, 18357—18364, (2019)
  4. Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters
    Lee, K., Van Vuong, Q., Fung, V., Jiang, D., and Irle, S.
    MRS Advances 4, 1821—1832, (2019)
  5. Elucidation of the reaction mechanism for high-temperature water gas shift over an industrial-type copper-chromium-iron oxide catalyst
    Polo-Garzon, F., Fung, V., Nguyen, L., Tang, Y., Tao, F., Cheng, Y., Daemen, L., Ramirez-Cuesta, A., Foo, G., Zhu, M., Wachs, I., Jiang, D., and Wu, Z.
    Journal of the American Chemical Society 141, 7990—7999, (2019)


  1. Promotion of catalytic selectivity on transition metal oxide through restructuring surface lattice
    Liu, J., Fung, V., Wang, Y., Du, K., Zhang, S., Nguyen, L., Tang, Y., Fan, J., Jiang, D., and Tao, F.
    Applied Catalysis B: Environmental 237, 957—969, (2018)
  2. Insights into interfaces, stability, electronic properties, and catalytic activities of atomically precise metal nanoclusters from first principles
    Tang, Q., Hu, G., Fung, V., and Jiang, D.
    Accounts of Chemical Research 237, 957—969, (2018)
  3. New bonding model of radical adsorbate on lattice oxygen of perovskites
    Fung, V., Wu, Z., and Jiang, D.
    The Journal of Physical Chemistry Letters 9, 6321—6325, (2018)
  4. Golden single-atomic-site platinum electrocatalysts
    Duchesne, P., Li, Z., Deming, C., Fung, V., Zhao, X., Yuan, J., Regier, T., Aldalbahi, A., Almarhoon, Z., Chen, S., Jiang, D., Zheng, N., and Zhang, P.
    Nature Materials 17, 1033—1039, (2018)
  5. Understanding the impact of surface reconstruction of perovskite catalysts on CH4 activation and combustion
    Polo-Garzon, F., Fung, V., Liu, X., Hood, Z., Bickel, E., Bai, L., Tian, H., Foo, G., Chi, M., Jiang, D., and Wu, Z.
    ACS Catalysis 8, 10306—10315, (2018)
  6. Low-temperature activation of methane on doped single atoms: descriptor and prediction
    Fung, V., Tao, F., and Jiang, D.
    Physical Chemistry Chemical Physics 20, 22909—22914, (2018)
  7. Synthesis of water-soluble [Au25(SR)18]- using a stoichiometric amount of NaBH4
    Chen, T., Fung, V., Yao, Q., Luo, Z., Jiang, D., and Xie, J.
    Journal of the American Chemical Society 140, 11370—11377, (2018)
  8. Trends of alkane activation on doped cobalt (II, III) oxide from first principles
    Fung, V., Tao, F., and Jiang, D.
    ChemCatChem 10, 244—249, (2018)
  9. Revealing isoelectronic size conversion dynamics of metal nanoclusters by a noncrystallization approach
    Yao, Q., Fung, V., Sun, C., Huang, S., Chen, T., Jiang, D., Lee, J., and Xie, J.
    Nature Communications 9, 1—11, (2018)
  10. Single rhodium atoms anchored in micropores for efficient transformation of methane under mild conditions
    Tang, Y., Li, Y., Fung, V., Jiang, D., Huang, W., Zhang, S., Iwasawa, Y., Sakata, T., Nguyen, L., Zhang, X., Frenkel, A., and Tao, F.
    Nature Communications 9, 1—11, (2018)
  11. Understanding Methanol Coupling on SrTiO3 from First Principles
    Huang, R., Fung, V., Zhang, Y., Mullins, D., Wu, Z., and Jiang, D.
    The Journal of Physical Chemistry C 122, 7210—7216, (2018)


  1. Precise control of alloying sites of bimetallic nanoclusters via surface motif exchange reaction
    Yao, Q., Feng, Y., Fung, V., Yu, Y., Jiang, D., Yang, J., and Xie, J.
    Nature Communications 8, 1—11, (2017)
  2. Exploring perovskites for methane activation from first principles
    Fung, V., Polo-Garzon, F., Wu, Z., and Jiang, D.
    Catalysis Science & Technology 8, 702—709, (2017)
  3. Understanding seed-mediated growth of gold nanoclusters at molecular level
    Yao, Q., Yuan, X., Fung, V., Yu, Y., Leong, D., Jiang, D., and Xie, J.
    Nature Communications 8, 1—11, (2017)
  4. Controlling reaction selectivity through the surface termination of perovskite catalysts
    Polo-Garzon, F., Yang, S., Fung, V., Foo, G., Bickel, E., Chisholm, M., Jiang, D., and Wu, Z.
    Angewandte Chemie International Edition 129, 9952—9956, (2017)
  5. General structure--reactivity relationship for oxygen on transition-metal oxides
    Fung, V., Tao, F., and Jiang, D.
    The Journal of Physical Chemistry Letters 8, 2206—2211, (2017)
  6. Acid--base reactivity of perovskite catalysts probed via conversion of 2-propanol over titanates and zirconates
    Foo, G., Polo-Garzon, F., Fung, V., Jiang, D., Overbury, S., and Wu, Z.
    ACS Catalysis 7, 4423—4434, (2017)
  7. Exploring structural diversity and fluxionality of Ptn(n=10-13) clusters from first-principles
    Fung, V., and Jiang, D.
    The Journal of Physical Chemistry C 121, 10796—10802, (2017)


  1. Tuning catalytic selectivity of oxidative catalysis through deposition of nonmetallic atoms in surface lattice of metal oxide
    Liu, J., Zhang, S., Zhou, Y., Fung, V., Nguyen, L., Jiang, D., Shen, W., Fan, J., and Tao, F.
    ACS Catalysis 6, 4218—4228, (2016)
  2. Understanding oxidative dehydrogenation of ethane on Co3O4 nanorods from density functional theory
    Fung, V., Tao, F., and Jiang, D.
    Catalysis Science & Technology 6, 6861—6869, (2016)

Conference Proceedings


  1. Accelerating Inverse Learning via Intelligent Localization with Exploratory Sampling
    Sirui, B., Fung, V., and Zhang, J.
    Association for the Advancement of Artificial Intelligence (2023)


  1. Extensive Attention Mechanisms in Graph Neural Networks for Materials Discovery
    Cong, G., Ben-Naim, T., Fung, V., Gupta, A., Neumann, R., and Steiner, M.
    IEEE International Conference on Data Mining Workshops (ICDMW) (2022)


  1. Towards Efficient Uncertainty Estimation in Deep Learning for Robust Energy Prediction in Materials Chemistry
    Sirui, B., Fung, V., and Zhang, J.
    International Conference on Learning Representations Workshop on Deep Learning for Simulation (2021)
  2. Efficient Inverse Learning for Materials Design and Discovery
    Zhang, J., and Fung, V.
    International Conference on Learning Representations Workshop on Science and Engineering of Deep Learning (2021)