Publications

ZORA Publication List

Publications

• 2025

  • Journal Article

    • Huang, C., Triana, C. A., Jia, B., Dongfang, N., Erni, R., Abbott, D. F., Dürr, R. N., Zhao, H., Mougel, V., Mauri-Iannuzzi, M., & Patzke, G. R. (2025). Accelerating Surface Reconstruction in Cobalt Carbodiimides through Structural Defects for Enhanced Oxygen Evolution ACS Nano, 19, 41888–41899. https://doi.org/10.1021/acsnano.5c16842
    • Zhao, Y., Dongfang, N., Erni, R., Mauri-Iannuzzi, M., & Patzke, G. R. (2025). Dynamics and control of active sites in cobalt diselenide catalysts for overall water electrolysis Nature Communications, 16, 10293. https://doi.org/10.1038/s41467-025-65210-3
    • Li, M., Lan, J., Wilkins, D. M., Rybkin, V. V., Mauri-Iannuzzi, M., & Hutter, J. (2025). Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential Communications in Computational Chemistry, 7, 88–96. https://doi.org/10.4208/cicc.2025.88.01
    • Guo, M., Dongfang, N., Liu, Q., Iannuzzi, M., van Bokhoven, J. A., & Artiglia, L. (2025). Reaction Intermediates Involved in the Epoxidation of Ethylene Over Silver Revealed by In Situ Photoelectron Spectroscopy Small, 21, e2408432. https://doi.org/10.1002/smll.202408432
    • Zhao, Y., Dongfang, N., Huang, C., Erni, R., Li, J., Zhao, H., Pan, L., Iannuzzi, M., & Patzke, G. R. (2025). Operando monitoring of the functional role of tetrahedral cobalt centers for the oxygen evolution reaction Nature Communications, 16, 580. https://doi.org/10.1038/s41467-025-55857-3
    • Roithmeyer, H., Bühler, J., Blacque, O., Tuncay, I., Moehl, T., Invernizzi, C., Keller, F., Iannuzzi, M., & Tilley, S. D. (2025). The Swiss Army Knife of Electrodes: Pillar[6]arene‐Modified Electrodes for Molecular Electrocatalysis Over a Wide pH Range Angewandte Chemie Internationale Edition, 64, e202413144. https://doi.org/10.1002/anie.202413144

  • Dissertation

    • Bilichenko, M. (2025). Multiscale Modelling of Liquids and Electrolyte Solutions under Confinement (Dissertation, University of Zurich) https://doi.org/10.5167/uzh-279229

• 2024

  • Journal Article

    • Patzke, G. R., Keller, F., Iannuzzi, M., Reith, L., Marshall, K. P., van Beek, W., & Triana, C. A. (2024). Structure-Selection Dynamics of Cobalt Nanoparticles from Solution Synthesis and Their Impact on the Oxygen Evolution Reaction ACS Nano, 18, 35533–35549. https://doi.org/10.1021/acsnano.4c13143
    • Gäding, J., Della Balda, V., Lan, J., Konrad, J., Iannuzzi, M., Meißner, R. H., & Tocci, G. (2024). The role of the water contact layer on hydration and transport at solid/liquid interfaces Proceedings of the National Academy of Sciences of the United States of America, 121, e2407877121. https://doi.org/10.1073/pnas.2407877121
    • Bilichenko, M., Iannuzzi, M., & Tocci, G. (2024). Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials ACS Nano, 18, 24118–24127. https://doi.org/10.1021/acsnano.4c05118
    • Guo, M., Dongfang, N., Iannuzzi, M., van Bokhoven, J. A., & Artiglia, L. (2024). Structure and Reactivity of Active Oxygen Species on Silver Surfaces for Ethylene Epoxidation ACS Catalysis, 14, 10234–10244. https://doi.org/10.1021/acscatal.4c01566
    • Folkestad, S. D., Paul, A. C., Paul, R., Coriani, S., Odelius, M., Iannuzzi, M., & Koch, H. (2024). Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory Nature Communications, 15, 3551. https://doi.org/10.1038/s41467-024-47690-x
    • Diulus, J. T., Novotny, Z., Dongfang, N., Beckord, J., Al-Hamdani, Y., Comini, N., Muntwiler, M., Hengsberger, M., Iannuzzi, M., & Osterwalder, J. (2024). h-BN/Metal-Oxide Interface Grown by Intercalation: A Model System for Nano-Confined Catalysis Journal of Physical Chemistry C, 128, 5156–5167. https://doi.org/10.1021/acs.jpcc.3c07828
    • Roithmeyer, H., Sévery, L., Moehl, T., Spingler, B., Blacque, O., Fox, T., Iannuzzi, M., & Tilley, S. D. (2024). Electrocatalytic Ammonia Oxidation with a Tailored Molecular Catalyst Heterogenized via Surface Host–Guest Complexation Journal of the American Chemical Society, 146, 430–436. https://doi.org/10.1021/jacs.3c09725
    • Velasquez, N., B Nunes, F., Travnikova, O., Ismail, I., Guillemin, R., Martins, J. B., Céolin, D., Journel, L., Fillaud, L., Koulentianos, D., Kamal, C., Püttner, R., Piancastelli, M. N., Simon, M., Odelius, M., Iannuzzi, M., & Marchenko, T. (2024). X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy Physical Chemistry Chemical Physics (PCCP), 26, 1234–1244. https://doi.org/10.1039/d3cp04303g

  • Book Section

    • Hutter, J., Iannuzzi, M., & Kühne, T. D. (2024). Ab Initio Molecular Dynamics: A Guide to Applications In M. Yáñez & R. J. Boyed (Eds.), Comprehensive Computational Chemistry (No. 3; pp. 493–517). Copyright © 2023 Elsevier. https://doi.org/10.1016/b978-0-12-821978-2.00096-9

• 2023

  • Journal Article

    • Dongfang, N., Al-Hamdani, Y. S., & Iannuzzi, M. (2023). Understanding the role of oxygen-vacancy defects in Cu$_2$O(111) from first-principle calculations Electronic Structure, 5, 035001. https://doi.org/10.1088/2516-1075/ace0aa
    • Brandalise Nunes, F., Comini, N., Diulus, J. T., Huthwelker, T., Iannuzzi, M., Osterwalder, J., & Novotny, Z. (2023). Dynamic Equilibrium at the HCOOH-Saturated TiO$_{2}$(110)-Water Interface Journal of Physical Chemistry Letters, 14, 3132–3138. https://doi.org/10.1021/acs.jpclett.2c03788
    • Belleflamme, F., Hehn, A.-S., Iannuzzi, M., & Hutter, J. (2023). A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory Journal of Chemical Physics, 158, 054111. https://doi.org/10.1063/5.0122671
    • Sertcan, B., Mousavi, S. J., Iannuzzi, M., & Hamm, P. (2023). Low-Frequency Anharmonic Couplings in Crystalline Bromoform: Theory Journal of Chemical Physics, 158, 014203. https://doi.org/10.1063/5.0134278

• 2022

  • Journal Article

    • Zhao, Y., Wan, W., Dongfang, N., Triana, C. A., Douls, L., Huang, C., Erni, R., Iannuzzi, M., & Patzke, G. R. (2022). Optimized NiFe-Based Coordination Polymer Catalysts: Sulfur-Tuning and Operando Monitoring of Water Oxidation ACS Nano, 16, 15318–15327. https://doi.org/10.1021/acsnano.2c06890
    • Shao, F., Wong, J. K., Low, Q. H., Iannuzzi, M., Li, J., & Lan, J. (2022). In situ spectroelectrochemical probing of CO redox landscape on copper single-crystal surfaces Proceedings of the National Academy of Sciences of the United States of America, 119, e2118166119. https://doi.org/10.1073/pnas.2118166119
    • Lan, J., & Iannuzzi, M. (2022). Nuclear quantum effects at aqueous metal interfaces captured by molecular dynamics simulations Current Opinion in Electrochemistry, 33, 100934. https://doi.org/10.1016/j.coelec.2021.100934
    • Herrero, C., Pauletti, M., Tocci, G., Iannuzzi, M., & Joly, L. (2022). Connection between water’s dynamical and structural properties: Insights from ab initio simulations Proceedings of the National Academy of Sciences of the United States of America, 119, e2121641119. https://doi.org/10.1073/pnas.2121641119
    • Pauletti, M., Rybkin, V. V., & Iannuzzi, M. (2022). Surface tension of liquids and binary mixtures from molecular dynamics simulations Journal of Physics: Condensed Matter, 34, 044003. https://doi.org/10.1088/1361-648x/ac2e8f
    • Melani, G., Guerrero-Felipe, J. P., Valencia, A. M., Krumland, J., Cocchi, C., & Iannuzzi, M. (2022). Donors, acceptors, and a bit of aromatics: electronic interactions of molecular adsorbates on hBN and MoS2 monolayers. Physical Chemistry Chemical Physics (PCCP), 24, 16671–16679. https://doi.org/10.1039/d2cp01502a
    • Zhao, Y., Dongfang, N., Triana, C. A., Huang, C., Erni, R., Wan, W., Li, J., Stoian, D., Pan, L., Zhang, P., Lan, J., Iannuzzi, M., & Patzke, G. R. (2022). Dynamics and control of active sites in hierarchically nanostructured cobalt phosphide/chalcogenide-based electrocatalysts for water splitting Energy & Environmental Science, 15, 727–739. https://doi.org/10.1039/d1ee02249k

  • Dissertation

    • Belleflamme, F. (2022). Combining Accuracy with Linear-Scaling Efficiency: A Variational Formulation of the Harris Functional as Correction to Subsystem Density Functional Theory (Dissertation, University of Zurich)

• 2021

  • Journal Article

    • Lan, J., Kapil, V., Gasparotto, P., Ceriotti, M., Iannuzzi, M., & Rybkin, V. V. (2021). Simulating the ghost: quantum dynamics of the solvated electron Nature Communications, 12, 766. https://doi.org/10.1038/s41467-021-20914-0
    • Savchenko, V., Brumboiu, I. E., Kimberg, V., Odelius, M., Krasnov, P., et al, & Iannuzzi, M. (2021). Vibrational resonant inelastic X-ray scattering in liquid acetic acid: a ruler for molecular chain lengths Scientific Reports, 11, 4098. https://doi.org/10.1038/s41598-021-83248-3
    • Pauletti, M., Rybkin, V. V., & Iannuzzi, M. (2021). Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy Journal of Chemical Theory and Computation, 17, 6423–6431. https://doi.org/10.1021/acs.jctc.1c00592
    • Joly, L., Meißner, R. H., Iannuzzi, M., & Tocci, G. (2021). Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description ACS Nano, 15, 15249–15258. https://doi.org/10.1021/acsnano.1c05931
    • Reinholdt, P., Vidal, M. L., Kongsted, J., Iannuzzi, M., Coriani, S., & Odelius, M. (2021). Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods Journal of Physical Chemistry Letters, 12, 8865–8871. https://doi.org/10.1021/acs.jpclett.1c02031
    • Sévery, L., Szczerbiński, J., Taskin, M., Tuncay, I., Brandalise Nunes, F., Cignarella, C., Tocci, G., Blacque, O., Osterwalder, J., Zenobi, R., Iannuzzi, M., & Tilley, S. D. (2021). Immobilization of molecular catalysts on electrode surfaces using host–guest interactions Nature Chemistry, 13, 523–529. https://doi.org/10.1038/s41557-021-00652-y
    • Le, J.-B., Chen, A., Li, L., Xiong, J.-F., Lan, J., Liu, Y.-P., Iannuzzi, M., & Cheng, J. (2021). Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics JACS Au, 1, 569–577. https://doi.org/10.1021/jacsau.1c00108
    • Wilks, R. G., Erbing, A., Sadoughi, G., Starr, D. E., Handick, E., Meyer, F., Benkert, A., Iannuzzi, M., & et al. (2021). Dynamic Effects and Hydrogen Bonding in Mixed-Halide Perovskite Solar Cell Absorbers Journal of Physical Chemistry Letters, 12, 3885–3890. https://doi.org/10.1021/acs.jpclett.1c00745
    • Baumann, N., Lan, J., & Iannuzzi, M. (2021). CO2 adsorption on the pristine and reduced CeO2 (111) surface: Geometries and vibrational spectra by first principles simulations Journal of Chemical Physics, 154, 094702. https://doi.org/10.1063/5.0042435
    • Cun, H., Miao, Z., Hemmi, A., Al-Hamdani, Y., Iannuzzi, M., Osterwalder, J., Altman, M. S., & Greber, T. (2021). High-quality hexagonal boron nitride from 2D distillation ACS Nano, 15, 1351–1357. https://doi.org/10.1021/acsnano.0c08616

  • Dissertation

    • Pauletti, M. (2021). Computational investigations of liquid systems : a journey from classical to quantum methods. (Dissertation, University of Zurich)
    • Lan, J. (2021). Ab-initio Simulations of Condensed Aqueous Systems (Dissertation, University of Zurich)

• 2020

  • Journal Article

    • Gurdal, Y., & Iannuzzi, M. (2020). Comparison of penta and tetra‐pyridyl cobalt‐based catalysts for water reduction: H 2 production cycle, solvent response and reduction free energy ChemPhysChem, 21, 2692–2700. https://doi.org/10.1002/cphc.202000600
    • Wan, W., Triana, C. A., Lan, J., Li, J., Allen, C. S., Zhao, Y., Iannuzzi, M., & Patzke, G. R. (2020). Bifunctional single atom electrocatalysts: coordination–performance correlations and reaction pathways ACS Nano, 14, 13279–13293. https://doi.org/10.1021/acsnano.0c05088
    • Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Bani-Hashemian, M. H., Weber, V., Borštnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations Journal of Chemical Physics, 152, 194103. https://doi.org/10.1063/5.0007045
    • Lan, J., Rybkin, V. V., & Iannuzzi, M. (2020). Ionization of water as an effect of quantum delocalization at aqueous electrode interfaces Journal of Physical Chemistry Letters, 11, 3724–3730. https://doi.org/10.1021/acs.jpclett.0c01025
    • Tocci, G., Bilichenko, M., Joly, L., & Iannuzzi, M. (2020). Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction Nanoscale, 12, 10994–11000. https://doi.org/10.1039/d0nr02511a

  • Book Section

    • Algarra, A. G., Burnage, A. L., Iannuzzi, M., Krämer, T., Macgregor, S. A., Pirie, R. E. M., Tegner, B., & Weller, A. S. (2020). Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of Rh σ-Alkane Complexes In D. M. P. Mingos & P. R. Raithby (Eds.), 21st Century Challenges in Chemical Crystallography II : Structural Correlations and Data Interpretation (No. 186; pp. 183–228). Springer. https://doi.org/10.1007/430_2020_77

• 2019

  • Journal Article

    • Kliuiev, P., Zamborlini, G., Jugovac, M., Gurdal, Y., von Arx, K., Waltar, K., Schnidrig, S., Alberto, R., Iannuzzi, M., Feyer, V., Hengsberger, M., Osterwalder, J., & Castiglioni, L. (2019). Combined orbital tomography study of multi-configurational molecular adsorbate systems Nature Communications, 10, 5255. https://doi.org/10.1038/s41467-019-13254-7
    • Vaz da Cruz, V., Gel’mukhanov, F., Eckert, S., Iannuzzi, M., Ertan, E., Pietzsch, A., Couto, R. C., Niskanen, J., Fondell, M., Dantz, M., Schmitt, T., Lu, X., McNally, D., Jay, R. M., Kimberg, V., Föhlisch, A., & Odelius, M. (2019). Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering Nature Communications, 10, 1013. https://doi.org/10.1038/s41467-019-08979-4
    • Alberto, R., Iannuzzi, M., Gurdal, Y., & Probst, B. (2019). [Co II(BPyPy₂COH)(OH₂)₂] 2+: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates Chimia, 73, 906–912. https://doi.org/10.2533/chimia.2019.906
    • Zabka, W.-D., Musso, T., Mosberger, M., Novotny, Z., Totani, R., Iannuzzi, M., Probst, B., Alberto, R., & Osterwalder, J. (2019). Comparative Study of the Different Anchoring of Organometallic Dyes on Ultrathin Alumina Journal of Physical Chemistry C, 123, 22250–22260. https://doi.org/10.1021/acs.jpcc.9b05209

Pagination