Publications

ZORA Publication List

Publications

• Roithmeyer, Helena; Bühler, Jan; Blacque, Olivier; Tuncay, Isik; Moehl, Thomas; Invernizzi, Cristiano; Keller, Florian; Iannuzzi, Marcella; Tilley, S David (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(1):e202413144.
• Patzke, Greta R; Keller, Florian; Iannuzzi, Marcella; Reith, Lukas; Marshall, Kenneth Paul; van Beek, Wouter; Triana, Carlos A (2024). Structure-Selection Dynamics of Cobalt Nanoparticles from Solution Synthesis and Their Impact on the Oxygen Evolution Reaction. ACS Nano, 18(52):35533-35549.
• Folkestad, Sarai Dery; Paul, Alexander C; Paul, Regina; Coriani, Sonia; Odelius, Michael; Iannuzzi, Marcella; Koch, Henrik (2024). Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory. Nature Communications, 15(1):3551.
• Diulus, J Trey; Novotny, Zbynek; Dongfang, Nanchen; Beckord, Jan; Al-Hamdani, Yasmine; Comini, Nicoló; Muntwiler, Matthias; Hengsberger, Matthias; Iannuzzi, Marcella; Osterwalder, Jürg (2024). h-BN/Metal-Oxide Interface Grown by Intercalation: A Model System for Nano-Confined Catalysis. Journal of Physical Chemistry C, 128(12):5156-5167.
• Roithmeyer, Helena; Sévery, Laurent; Moehl, Thomas; Spingler, Bernhard; Blacque, Olivier; Fox, Thomas; Iannuzzi, Marcella; Tilley, S David (2024). Electrocatalytic Ammonia Oxidation with a Tailored Molecular Catalyst Heterogenized via Surface Host–Guest Complexation. Journal of the American Chemical Society, 146(1):430-436.
• Velasquez, Nicolas; B Nunes, Fernanda; Travnikova, Oksana; Ismail, Iyas; Guillemin, Renaud; Martins, Jessica B; Céolin, Denis; Journel, Loïc; Fillaud, Laure; Koulentianos, Dimitris; Kamal, Chinnathambi; Püttner, Ralph; Piancastelli, Maria Novella; Simon, Marc; Odelius, Michael; Iannuzzi, Marcella; Marchenko, Tatiana (2024). X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy. Physical Chemistry Chemical Physics (PCCP), 26(2):1234-1244.
• Hutter, Jürg; Iannuzzi, Marcella; Kühne, Thomas D (2024). Ab Initio Molecular Dynamics: A Guide to Applications. In: Yáñez, Manuel; Boyed, Russell J. Comprehensive Computational Chemistry. Elsevier: Copyright © 2023 Elsevier, 493-517.
• Dongfang, Nanchen; Al-Hamdani, Yasmine S; Iannuzzi, Marcella (2023). Understanding the role of oxygen-vacancy defects in Cu$_2$O(111) from first-principle calculations. Electronic Structure, 5(3):035001.
• Brandalise Nunes, Fernanda; Comini, Nicolò; Diulus, John Trey; Huthwelker, Thomas; Iannuzzi, Marcella; Osterwalder, Jürg; Novotny, Zbynek (2023). Dynamic Equilibrium at the HCOOH-Saturated TiO$_{2}$(110)-Water Interface. Journal of Physical Chemistry Letters, 14(13):3132-3138.
• Belleflamme, Fabian; Hehn, Anna-Sophia; Iannuzzi, Marcella; Hutter, Jürg (2023). A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory. Journal of Chemical Physics, 158(5):054111.
• Sertcan, Beliz; Mousavi, Seyyed Jabbar; Iannuzzi, Marcella; Hamm, Peter (2023). Low-Frequency Anharmonic Couplings in Crystalline Bromoform: Theory. Journal of Chemical Physics, 158(1):014203.
• Zhao, Yonggui; Wan, Wenchao; Dongfang, Nanchen; Triana, Carlos A; Douls, Lewis; Huang, Chong; Erni, Rolf; Iannuzzi, Marcella; Patzke, Greta R (2022). Optimized NiFe-Based Coordination Polymer Catalysts: Sulfur-Tuning and Operando Monitoring of Water Oxidation. ACS Nano, 16(9):15318-15327.
• Shao, Feng; Wong, Jun Kit; Low, Qi Hang; Iannuzzi, Marcella; Li, Jingguo; Lan, Jinggang (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(29):e2118166119.
• Lan, Jinggang; Iannuzzi, Marcella (2022). Nuclear quantum effects at aqueous metal interfaces captured by molecular dynamics simulations. Current Opinion in Electrochemistry, 33:100934.
• Herrero, Cecilia; Pauletti, Michela; Tocci, Gabriele; Iannuzzi, Marcella; Joly, Laurent (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(21):e2121641119.
• Pauletti, Michela; Rybkin, Vladimir V; Iannuzzi, Marcella (2022). Surface tension of liquids and binary mixtures from molecular dynamics simulations. Journal of Physics: Condensed Matter, 34(4):044003.
• Melani, Giacomo; Guerrero-Felipe, Juan Pablo; Valencia, Ana M; Krumland, Jannis; Cocchi, Caterina; Iannuzzi, Marcella (2022). Donors, acceptors, and a bit of aromatics: electronic interactions of molecular adsorbates on hBN and MoS₂ monolayers. Physical Chemistry Chemical Physics (PCCP), 24(27):16671-16679.
• Zhao, Yonggui; Dongfang, Nanchen; Triana, Carlos A; Huang, Chong; Erni, Rolf; Wan, Wenchao; Li, Jingguo; Stoian, Dragos; Pan, Long; Zhang, Ping; Lan, Jinggang; Iannuzzi, Marcella; Patzke, Greta R (2022). Dynamics and control of active sites in hierarchically nanostructured cobalt phosphide/chalcogenide-based electrocatalysts for water splitting. Energy & Environmental Science, 15(2):727-739.
• Lan, Jinggang; Kapil, Venkat; Gasparotto, Piero; Ceriotti, Michele; Iannuzzi, Marcella; Rybkin, Vladimir V (2021). Simulating the ghost: quantum dynamics of the solvated electron. Nature Communications, 12:766.
• Savchenko, Viktoriia; Brumboiu, Iulia Emilia; Kimberg, Victor; Odelius, Michael; Krasnov, Pavel; et al; Iannuzzi, Marcella (2021). Vibrational resonant inelastic X-ray scattering in liquid acetic acid: a ruler for molecular chain lengths. Scientific Reports, 11:4098.

Pagination