Home
Publications
ZORA Publication List
Publications
2023
Journal Article
Book Section
Hutter, Jürg; Iannuzzi, Marcella; Kühne, Thomas D (2023).
Ab Initio Molecular Dynamics: A Guide to Applications.
In: Elsevier Reference Collection. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering 2023. Elsevier: Copyright © 2023 Elsevier, online.
2022
Journal Article
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.
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.
2021
Journal Article
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.
2020
Journal Article
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.
Book Section
Algarra, Andrés G; Burnage, Arron L; Iannuzzi, Marcella; Krämer, Tobias; Macgregor, Stuart A; Pirie, Rachael E M; Tegner, Bengt; Weller, Andrew S (2020).
Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of Rh σ-Alkane Complexes.
In: Mingos, D Michael P; Raithby, Paul R. 21st Century Challenges in Chemical Crystallography II : Structural Correlations and Data Interpretation. Cham: Springer, 183-228.
2019
Journal Article
Kliuiev, Pavel; Zamborlini, Giovanni; Jugovac, Matteo; Gurdal, Yeliz; von Arx, Karin; Waltar, Kay; Schnidrig, Stephan; Alberto, Roger; Iannuzzi, Marcella; Feyer, Vitaliy; Hengsberger, Matthias; Osterwalder, Jürg; Castiglioni, Luca (2019).
Combined orbital tomography study of multi-configurational molecular adsorbate systems.
Nature Communications, 10(1):5255.
Vaz da Cruz, Vinícius; Gel’mukhanov, Faris; Eckert, Sebastian; Iannuzzi, Marcella; Ertan, Emelie; Pietzsch, Annette; Couto, Rafael C; Niskanen, Johannes; Fondell, Mattis; Dantz, Marcus; Schmitt, Thorsten; Lu, Xingye; McNally, Daniel; Jay, Raphael M; Kimberg, Victor; Föhlisch, Alexander; Odelius, Michael (2019).
Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering.
Nature Communications, 10(1):1013.
Zabka, Wolf-Dietrich; Musso, Tiziana; Mosberger, Mathias; Novotny, Zbynek; Totani, Roberta; Iannuzzi, Marcella; Probst, Benjamin; Alberto, Roger; Osterwalder, Jürg (2019).
Comparative Study of the Different Anchoring of Organometallic Dyes on Ultrathin Alumina.
Journal of Physical Chemistry C, 123(36):22250-22260.
Hemmi, Adrian; Cun, Huanyao; Tocci, Gabriele; Epprecht, Adrian; Stel, Bart; Lingenfelder, Magalí; de Lima, Luis Henrique; Muntwiler, Matthias; Osterwalder, Jürg; Iannuzzi, Marcella; Greber, Thomas (2019).
Catalyst Proximity-Induced Functionalization of h-BN with Quat Derivatives.
Nano letters, 19(9):5998-6004.
Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Tribello, Gareth A; Banáš, Pavel; Barducci, Alessandro; Bernetti, Mattia; Bolhuis, Peter G; Bottaro, Sandro; Branduardi, Davide; Capelli, Riccardo; Carloni, Paolo; Ceriotti, Michele; Cesari, Andrea; Chen, Haochuan; Chen, Wei; Colizzi, Francesco; De, Sandip; De La Pierre, Marco; Donadio, Davide; Drobot, Viktor; Ensing, Bernd; Ferguson, Andrew L; Filizola, Marta; Fraser, James S; Fu, Haohao; Gasparotto, Piero; Gervasio, Francesco Luigi; Giberti, Federico; Gil-Ley, Alejandro; Giorgino, Toni; Heller, Gabriella T; Hocky, Glen M; Iannuzzi, Marcella; Invernizzi, Michele; Jelfs, Kim E; Jussupow, Alexander; Kirilin, Evgeny; Laio, Alessandro; Limongelli, Vittorio; et al (2019).
Promoting transparency and reproducibility in enhanced molecular simulations.
Nature Methods, 16(8):670-673.
Wick-Joliat, René; Musso, Tiziana; Prabhakar, Rajiv Ramanujam; Löckinger, Johannes; Siol, Sebastian; Cui, Wei; Sévery, Laurent; Moehl, Thomas; Suh, Jihye; Hutter, Jürg; Iannuzzi, Marcella; Tilley, S David (2019).
Stable and tunable phosphonic acid dipole layer for band edge engineering of photoelectrochemical and photovoltaic heterojunction devices.
Energy & Environmental Science, 12(6):1901-1909.
2018
Journal Article
Silva, Caio C; Iannuzzi, Marcella; Duncan, David A; Ryan, Paul T P; Clarke, Katherine T; Küchle, Johannes T; Cai, Jiaqi; Jolie, Wouter; Schlueter, Christoph; Lee, Tien-Lin; Busse, Carsten (2018).
Valleys and Hills of Graphene on Ru(0001).
Journal of Physical Chemistry C, 122(32):18554-18561.
Steinmann, Stephan N; Ferreira De Morais, Rodrigo; Götz, Andreas W; Fleurat-Lessard, Paul; Iannuzzi, Marcella; Sautet, Philippe; Michel, Carine (2018).
Force Field for Water over Pt(111): Development, Assessment, and Comparison.
Journal of Chemical Theory and Computation, 14(6):3238-3251.
2017
Journal Article
Eckert, Sebastian; Niskanen, Johannes; Jay, Raphael M; Miedema, Piter S; Fondell, Mattis; Kennedy, Brian; Quevedo, Wilson; Iannuzzi, Marcella; Föhlisch, Alexander (2017).
Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation.
Physical Chemistry Chemical Physics (PCCP), 19(47):32091-32098.
Pagination
Bild-Overlay schliessen
[%=content%]
[%=content%]
[%=content%]
[%=text%]