Publications

ZORA Publication List

Publications

• 2017

  • Journal Article

    • Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel; Cheng, Jun (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(1):016801.
    • Golze, Dorothea; Benedikter, Niels; Iannuzzi, Marcella; Wilhelm, Jan; Hutter, Jürg (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(3):034105.
    • Ertan, Emelie; Kimberg, Victor; Gel'mukhanov, Faris; Hennies, Franz; Rubensson, Jan-Erik; Schmitt, Thorsten; Strocov, Vladimir N; Zhou, Kejin; Iannuzzi, Marcella; Föhlisch, Alexander; Odelius, Michael; Pietzsch, Annette (2017). Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite. Physical review. B, 95(14):144301.
    • Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg (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(5):2202-2214.
    • Barman, Samir; Remhof, Arndt; Koitz, Ralph; Iannuzzi, Marcella; Blacque, Olivier; Yan, Yigang; Fox, Thomas; Hutter, Jürg; Züttel, Andreas; Berke, Heinz (2017). Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon. Chemistry - A European Journal, 23(37):8823-8828.
    • Kachmar, Ali; Carignano, Marcelo; Laino, Teodoro; Iannuzzi, Marcella; Hutter, Jürg (2017). Mapping the free energy of lithium solvation in the protic ionic liquid Ethylammonuim Nitrate: A metadynamics study. ChemSusChem, 10:3083-3090.
    • Graf, Manuel; Mette, Gerson; Leuenberger, Dominik; Gurdal, Yeliz; Iannuzzi, Marcella; Zabka, Wolf-Dietrich; Schnidrig, Stephan; Probst, Benjamin; Hutter, Jürg; Alberto, Roger; Osterwalder, Jürg (2017). The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110). Nanoscale, 9(25):8756-8763.

• 2016

  • Journal Article

    • Mette, Gerson; Sutter, Denys; Gurdal, Yeliz; Schnidrig, Stephan; Probst, Benjamin; Iannuzzi, Marcella; Hutter, Jürg; Alberto, Roger; Osterwalder, Jürg (2016). From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111). Nanoscale, 8(15):7958-68.
    • Lanzani, Giorgio; Seitsonen, Ari P; Iannuzzi, Marcella; Laasonen, Kari; Pehkonen, Simo O (2016). Isomerism of Trimeric Aluminum Complexes in Aqueous Environments: Exploration via DFT-Based Metadynamics Simulation. Journal of Physical Chemistry B, 120(45):11800-11809.
    • Sala, Oliver; Santschi, Nico; Jungen, Stefan; Lüthi, Hans Peter; Iannuzzi, Marcella; Hauser, Nicole; Togni, Antonio (2016). S-trifluoromethylation of thiols by hypervalent iodine reagents: a joint experimental and computational study. Chemistry - A European Journal, 22(5):1704-1713.
    • Chadwick, F Mark; Rees, Nicholas H; Weller, Andrew S; Krämer, Tobias; Iannuzzi, Marcella; Macgregor, Stuart A (2016). A rhodium-pentane sigma-alkane complex: characterization in the solid state by experimental and computational techniques. Angewandte Chemie Internationale Edition, 55(11):3677-3681.
    • Koitz, Ralph; Hutter, Jürg; Iannuzzi, Marcella (2016). Formation and properties of a terpyridine-based 2D MOF on the surface of water. 2D Materials, 3(2):25026.

• 2015

  • Journal Article

    • Sgrignani, Jacopo; Iannuzzi, Marcella; Magistrato, Alessandra (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(10):2218-2226.
    • 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(40):27145-27153.
    • Iannuzzi, Marcella (2015). Ar Implantation at the hBN/Rh(111) Nanomesh by ab Initio Molecular Dynamics. Journal of Physical Chemistry C, 119(38):22198-22207.
    • Hahn, Konstanze R; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Jürg (2015). Functionalization of CeO2(1 1 1) by deposition of small Ni clusters: effects on CO2Adsorption and O vacancy formation. ChemCatChem, 7(4):625-634.
    • Koitz, Ralph; Iannuzzi, Marcella; Hutter, Jürg (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(8):4023-4030.
    • Sala, Oliver; Lüthi, Hans Peter; Togni, Antonio; Iannuzzi, Marcella; Hutter, Jürg (2015). Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms byab initiomolecular dynamics. Journal of Computational Chemistry, 36(11):785-794.
    • Golze, Dorothea; Hutter, Jürg; Iannuzzi, Marcella (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(22):14307-14316.
    • Prémont-Schwarz, Mirabelle; Schreck, Simon; Iannuzzi, Marcella; Nibbering, Erik T J; Odelius, Michael; Wernet, Philippe (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(25):8115-8124.

Pagination