Publications

ZORA Publication List

Publications

• 2019

  • Journal Article

    • 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
    • Hemmi, A., Cun, H., Tocci, G., Epprecht, A., Stel, B., Lingenfelder, M., de Lima, L. H., Muntwiler, M., Osterwalder, J., Iannuzzi, M., & Greber, T. (2019). Catalyst Proximity-Induced Functionalization of h-BN with Quat Derivatives Nano Letters, 19, 5998–6004. https://doi.org/10.1021/acs.nanolett.9b01792
    • Bonomi, M., Bussi, G., Camilloni, C., Tribello, G. A., Banáš, P., Barducci, A., Bernetti, M., Bolhuis, P. G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, H., Chen, W., Colizzi, F., De, S., De La Pierre, M., … et al. (2019). Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods, 16, 670–673. https://doi.org/10.1038/s41592-019-0506-8
    • Foppa, L., Iannuzzi, M., Copéret, C., & Comas-Vives, A. (2019). Facile Fischer–Tropsch Chain Growth from CH2 Monomers Enabled by the Dynamic CO Adlayer ACS Catalysis, 9, 6571–6582. https://doi.org/10.1021/acscatal.9b00239
    • Foppa, L., Iannuzzi, M., Copéret, C., & Comas-Vives, A. (2019). CO methanation on ruthenium flat and stepped surfaces: Key role of H-transfers and entropy revealed by ab initio molecular dynamics Journal of Catalysis, 371, 270–275. https://doi.org/10.1016/j.jcat.2019.02.008
    • Staub, R., Iannuzzi, M., Khaliullin, R. Z., & Steinmann, S. N. (2019). Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions Journal of Chemical Theory and Computation, 15, 265–275. https://doi.org/10.1021/acs.jctc.8b00957
    • Wick-Joliat, R., Musso, T., Prabhakar, R. R., Löckinger, J., Siol, S., Cui, W., Sévery, L., Moehl, T., Suh, J., Hutter, J., Iannuzzi, M., & Tilley, S. D. (2019). Stable and tunable phosphonic acid dipole layer for band edge engineering of photoelectrochemical and photovoltaic heterojunction devices Energy & Environmental Science, 12, 1901–1909. https://doi.org/10.1039/c9ee00748b

• 2018

  • Journal Article

    • Lan, J., Hutter, J., & Iannuzzi, M. (2018). First-Principles Simulations of an Aqueous CO/Pt(111) Interface Journal of Physical Chemistry C, 122, 24068–24076. https://doi.org/10.1021/acs.jpcc.8b05933
    • Silva, C. C., Iannuzzi, M., Duncan, D. A., Ryan, P. T. P., Clarke, K. T., Küchle, J. T., Cai, J., Jolie, W., Schlueter, C., Lee, T.-L., & Busse, C. (2018). Valleys and Hills of Graphene on Ru(0001) Journal of Physical Chemistry C, 122, 18554–18561. https://doi.org/10.1021/acs.jpcc.8b05671
    • Foppa, L., Iannuzzi, M., Copéret, C., & Comas-Vives, A. (2018). Adlayer Dynamics Drives CO Activation in Ru-Catalyzed Fischer–Tropsch Synthesis ACS Catalysis, 8, 6983–6992. https://doi.org/10.1021/acscatal.8b01232
    • Paleček, D., Tek, G., Lan, J., Iannuzzi, M., & Hamm, P. (2018). Characterization of the Platinum–Hydrogen Bond by Surface-Sensitive Time-Resolved Infrared Spectroscopy Journal of Physical Chemistry Letters, 1254–1259. https://doi.org/10.1021/acs.jpclett.8b00310
    • Müller, R. J., Lan, J., Lienau, K., Moré, R., Triana, C. A., Iannuzzi, M., & Patzke, G. R. (2018). Monitoring surface transformations of metal carbodiimide water oxidation catalysts by operando XAS and Raman spectroscopy Dalton Transactions, 47, 10759–10766. https://doi.org/10.1039/c8dt01587b
    • Steinmann, S. N., Ferreira De Morais, R., Götz, A. W., Fleurat-Lessard, P., Iannuzzi, M., Sautet, P., & Michel, C. (2018). Force Field for Water over Pt(111): Development, Assessment, and Comparison Journal of Chemical Theory and Computation, 14, 3238–3251. https://doi.org/10.1021/acs.jctc.7b01177
    • Musso, T., Caravati, S., Hutter, J., & Iannuzzi, M. (2018). Second generation Car-Parrinello MD: application to the h-BN/Rh(111) nanomesh European Physical Journal B : Condensed Matter and Complex Systems, 91, 148. https://doi.org/10.1140/epjb/e2018-90104-y
    • Mondal, A., Gaultois, M. W., Pell, A. J., Iannuzzi, M., Grey, C. P., Hutter, J., & Kaupp, M. (2018). Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K Journal of Chemical Theory and Computation, 14, 377–394. https://doi.org/10.1021/acs.jctc.7b00991

• 2017

  • Journal Article

    • Ekimova, M., Quevedo, W., Szyc, Ł., Iannuzzi, M., Wernet, P., Odelius, M., & Nibbering, E. T. J. (2017). Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy Journal of the American Chemical Society, 139, 12773–12783. https://doi.org/10.1021/jacs.7b07207
    • Gurdal, Y., Hutter, J., & Iannuzzi, M. (2017). Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation Journal of Physical Chemistry C, 121, 11416–11427. https://doi.org/10.1021/acs.jpcc.7b02069
    • Eckert, S., Niskanen, J., Jay, R. M., Miedema, P. S., Fondell, M., Kennedy, B., Quevedo, W., Iannuzzi, M., & Föhlisch, A. (2017). Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation Physical Chemistry Chemical Physics (PCCP), 19, 32091–32098. https://doi.org/10.1039/c7cp05713j
    • Ertan, E., Kimberg, V., Gel’mukhanov, F., Hennies, F., Rubensson, J.-E., Schmitt, T., Strocov, V. N., Zhou, K., Iannuzzi, M., Föhlisch, A., Odelius, M., & Pietzsch, A. (2017). Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite Physical Review B, 95, 144301–144301. https://doi.org/10.1103/PhysRevB.95.144301
    • Golze, D., Benedikter, N., Iannuzzi, M., Wilhelm, J., & Hutter, J. (2017). Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals Journal of Chemical Physics, 146, 034105. https://doi.org/10.1063/1.4973510
    • Le, J., Iannuzzi, M., Cuesta, A., & Cheng, J. (2017). Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics Physical Review Letters, 119, 016801. https://doi.org/10.1103/PhysRevLett.119.016801
    • Golze, D., Iannuzzi, M., & Hutter, J. (2017). Local Fitting of the Kohn–Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations Journal of Chemical Theory and Computation, 13, 2202–2214. https://doi.org/10.1021/acs.jctc.7b00148
    • Graf, M., Mette, G., Leuenberger, D., Gurdal, Y., Iannuzzi, M., Zabka, W.-D., Schnidrig, S., Probst, B., Hutter, J., Alberto, R., & Osterwalder, J. (2017). The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110) Nanoscale, 9, 8756–8763. https://doi.org/10.1039/c7nr02317k
    • Kachmar, A., Carignano, M., Laino, T., Iannuzzi, M., & Hutter, J. (2017). Mapping the free energy of lithium solvation in the protic ionic liquid Ethylammonuim Nitrate: A metadynamics study ChemSusChem, 10, 3083–3090. https://doi.org/10.1002/cssc.201700510
    • Barman, S., Remhof, A., Koitz, R., Iannuzzi, M., Blacque, O., Yan, Y., Fox, T., Hutter, J., Züttel, A., & Berke, H. (2017). Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon Chemistry, 23, 8823–8828. https://doi.org/10.1002/chem.201702013

• 2016

  • Journal Article

    • Mette, G., Sutter, D., Gurdal, Y., Schnidrig, S., Probst, B., Iannuzzi, M., Hutter, J., Alberto, R., & Osterwalder, J. (2016). From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111) Nanoscale, 8, 7958–7968. https://doi.org/10.1039/c5nr08953k
    • Sala, O., Santschi, N., Jungen, S., Lüthi, H. P., Iannuzzi, M., Hauser, N., & Togni, A. (2016). S-trifluoromethylation of thiols by hypervalent iodine reagents: a joint experimental and computational study Chemistry, 22, 1704–1713. https://doi.org/10.1002/chem.201503774
    • Chadwick, F. M., Rees, N. H., Weller, A. S., Krämer, T., Iannuzzi, M., & Macgregor, S. A. (2016). A rhodium-pentane sigma-alkane complex: characterization in the solid state by experimental and computational techniques Angewandte Chemie Internationale Edition, 55, 3677–3681. https://doi.org/10.1002/anie.201511269
    • Lanzani, G., Seitsonen, A. P., Iannuzzi, M., Laasonen, K., & Pehkonen, S. O. (2016). Isomerism of Trimeric Aluminum Complexes in Aqueous Environments: Exploration via DFT-Based Metadynamics Simulation Journal of Physical Chemistry B, 120, 11800–11809. https://doi.org/10.1021/acs.jpcb.6b08112
    • Koitz, R., Hutter, J., & Iannuzzi, M. (2016). Formation and properties of a terpyridine-based 2D MOF on the surface of water 2D Materials, 3, 25026. https://doi.org/10.1088/2053-1583/3/2/025026

• 2015

  • Journal Article

    • Iannuzzi, M. (2015). Ar Implantation at the hBN/Rh(111) Nanomesh by ab Initio Molecular Dynamics Journal of Physical Chemistry C, 119, 22198–22207. https://doi.org/10.1021/acs.jpcc.5b06774
    • Lunghi, A., Iannuzzi, M., Sessoli, R., & Totti, F. (2015). Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics Journal of Materials Chemistry C, 3, 7294–7304. https://doi.org/10.1039/c5tc00394f
    • Sgrignani, J., Iannuzzi, M., & Magistrato, A. (2015). Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations Journal of Chemical Information and Modeling, 55, 2218–2226. https://doi.org/10.1021/acs.jcim.5b00249
    • Golze, D., Hutter, J., & Iannuzzi, M. (2015). Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates Physical Chemistry Chemical Physics (PCCP), 17, 14307–14316. https://doi.org/10.1039/c4cp04638b
    • Gurdal, Y., Luber, S., Hutter, J., & Iannuzzi, M. (2015). Non-innocent adsorption of Co-pyrphyrin on rutile(110) Physical Chemistry Chemical Physics (PCCP), 17, 22846–22854. https://doi.org/10.1039/c5cp02767e
    • Koitz, R., Iannuzzi, M., & Hutter, J. (2015). Building blocks for two-dimensional metal–organic frameworks confined at the air–water interface: an ab initio molecular dynamics study Journal of Physical Chemistry C, 119, 4023–4030. https://doi.org/10.1021/jp510199k
    • Weinhardt, L., Ertan, E., Iannuzzi, M., Weigand, M., Fuchs, O., Bär, M., Blum, M., Denlinger, J. D., Yang, W., Umbach, E., Odelius, M., & Heske, C. (2015). Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3 Physical Chemistry Chemical Physics (PCCP), 17, 27145–27153. https://doi.org/10.1039/c5cp04898b
    • Sala, O., Lüthi, H. P., Togni, A., Iannuzzi, M., & Hutter, J. (2015). Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms byab initiomolecular dynamics Journal of Computational Chemistry, 36, 785–794. https://doi.org/10.1002/jcc.23857
    • Hahn, K. R., Seitsonen, A. P., Iannuzzi, M., & Hutter, J. (2015). Functionalization of CeO2(1 1 1) by deposition of small Ni clusters: effects on CO2Adsorption and O vacancy formation ChemCatChem, 7, 625–634. https://doi.org/10.1002/cctc.201402906
    • Prémont-Schwarz, M., Schreck, S., Iannuzzi, M., Nibbering, E. T. J., Odelius, M., & Wernet, P. (2015). Correlating infrared and X-ray absorption energies for molecular-level insight into hydrogen bond making and breaking in solution Journal of Physical Chemistry B, 119, 8115–8124. https://doi.org/10.1021/acs.jpcb.5b02954
    • Cun, H., Iannuzzi, M., Hemmi, A., Osterwalder, J., & Greber, T. (2015). Ar implantation beneath graphene on Ru(0001): Nanotents and “can-opener” effect Surface Science, 634, 95–102. https://doi.org/10.1016/j.susc.2014.11.004

• 2014

  • Journal Article

    • Iannuzzi, M., Tran, F., Widmer, R., Dienel, T., Radican, K., Ding, Y., Hutter, J., & Gröning, O. (2014). Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh Physical Chemistry Chemical Physics (PCCP), 16, 12374. https://doi.org/10.1039/c4cp01466a
    • Barman, S., Khutia, A., Koitz, R., Blacque, O., Furukawa, H., Iannuzzi, M., Yaghi, O. M., Janiak, C., Hutter, J., & Berke, H. (2014). Synthesis and hydrogen adsorption properties of internally polarized 2,6-azulenedicarboxylate based metal–organic frameworks Journal of Materials Chemistry A, 2, 18823–18830. https://doi.org/10.1039/C4TA04393F
    • Cun, H., Iannuzzi, M., Hemmi, A., Osterwalder, J., & Greber, T. (2014). Implantation length and thermal stability of interstitial Ar atoms in Boron Nitride Nanotents ACS Nano, 8, 1014–1021. https://doi.org/10.1021/nn405907a
    • Cun, H., Iannuzzi, M., Hemmi, A., Osterwalder, J., & Greber, T. (2014). Two-Nanometer voids in single-layer hexagonal Boron Nitride: Formation via the “Can-Opener” effect and annihilation by self-healing. ACS Nano, 8, 7423–7431. https://doi.org/10.1021/nn502645w
    • Dienel, T., Gomez-Diaz, J., Seitsonen, A. P., Widmer, R., Iannuzzi, M., Radican, K., Sachdev, H., Muellen, K., Hutter, J., & Groening, O. (2014). Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator ACS Nano, 8, 6571–6579. https://doi.org/10.1021/nn501906w
    • Hutter, J., Iannuzzi, M., Schiffmann, F., & VandeVondele, J. (2014). CP2K: Atomistic simulations of condensed matter systems Wiley Interdisciplinary Reviews. Computational Molecular Science, 4, 15–25. https://doi.org/10.1002/wcms.1159
    • Luber, S., Iannuzzi, M., & Hutter, J. (2014). Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane Journal of Chemical Physics, 141, 094503. https://doi.org/10.1063/1.4894425
    • Adams, D. J., Chappellet, S., Lincker, F., Ibn-Elhaj, M., Watts, B., Iannuzzi, M., Jung, D. S., Pignedoli, C. A., & Passerone, D. (2014). Identifying Photoreaction Products in Cinnamate-Based Photoalignment Materials Journal of Physical Chemistry C, 118, 15422–15433. https://doi.org/10.1021/jp504765f

Pagination