Publications

ZORA Publication List

Publications

• 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.
• 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.
• 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.
• Pauletti, Michela; Rybkin, Vladimir V; Iannuzzi, Marcella (2021). Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy. Journal of Chemical Theory and Computation, 17(10):6423-6431.
• Joly, Laurent; Meißner, Robert H; Iannuzzi, Marcella; Tocci, Gabriele (2021). Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description. ACS Nano, 15(9):15249-15258.
• Reinholdt, Peter; Vidal, Marta L; Kongsted, Jacob; Iannuzzi, Marcella; Coriani, Sonia; Odelius, Michael (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(36):8865-8871.
• Sévery, Laurent; Szczerbiński, Jacek; Taskin, Mert; Tuncay, Isik; Brandalise Nunes, Fernanda; Cignarella, Chiara; Tocci, Gabriele; Blacque, Olivier; Osterwalder, Jürg; Zenobi, Renato; Iannuzzi, Marcella; Tilley, S David (2021). Immobilization of molecular catalysts on electrode surfaces using host–guest interactions. Nature Chemistry, 13(6):523-529.
• Le, Jia-Bo; Chen, Ao; Li, Lang; Xiong, Jing-Fang; Lan, Jinggang; Liu, Yun-Pei; Iannuzzi, Marcella; Cheng, Jun (2021). Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics. JACS Au, 1(5):569-577.
• Wilks, Regan G; Erbing, Axel; Sadoughi, Golnaz; Starr, David E; Handick, Evelyn; Meyer, Frank; Benkert, Andreas; Iannuzzi, Marcella; et al (2021). Dynamic Effects and Hydrogen Bonding in Mixed-Halide Perovskite Solar Cell Absorbers. Journal of Physical Chemistry Letters, 12(16):3885-3890.
• Baumann, Noah; Lan, Jinggang; Iannuzzi, Marcella (2021). CO2 adsorption on the pristine and reduced CeO2 (111) surface: Geometries and vibrational spectra by first principles simulations. Journal of Chemical Physics, 154(9):094702.
• Cun, Huanyao; Miao, Zichun; Hemmi, Adrian; Al-Hamdani, Yasmine; Iannuzzi, Marcella; Osterwalder, Jürg; Altman, Michael S; Greber, Thomas (2021). High-quality hexagonal boron nitride from 2D distillation. ACS Nano, 15(1):1351-1357.
• Gurdal, Yeliz; Iannuzzi, Marcella (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(24):2692-2700.
• Wan, Wenchao; Triana, Carlos A; Lan, Jinggang; Li, Jingguo; Allen, Christopher S; Zhao, Yonggui; Iannuzzi, Marcella; Patzke, Greta R (2020). Bifunctional single atom electrocatalysts: coordination–performance correlations and reaction pathways. ACS Nano, 14(10):13279-13293.
• Kühne, Thomas D; Iannuzzi, Marcella; Del Ben, Mauro; Rybkin, Vladimir V; Seewald, Patrick; Stein, Frederick; Laino, Teodoro; Khaliullin, Rustam Z; Schütt, Ole; Schiffmann, Florian; Golze, Dorothea; Wilhelm, Jan; Chulkov, Sergey; Bani-Hashemian, Mohammad Hossein; Weber, Valéry; Borštnik, Urban; Taillefumier, Mathieu; Jakobovits, Alice Shoshana; Lazzaro, Alfio; Pabst, Hans; Müller, Tiziano; Schade, Robert; Guidon, Manuel; Andermatt, Samuel; et al; Hehn, Anna; Bussy, Augustin; Belleflamme, Fabian; VandeVondele, Joost; Hutter, Jürg (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19):194103.
• Lan, Jinggang; Rybkin, Vladimir V; Iannuzzi, Marcella (2020). Ionization of water as an effect of quantum delocalization at aqueous electrode interfaces. Journal of Physical Chemistry Letters, 11(9):3724-3730.

Pagination