| The mechanism of Mg 2+ conduction in ammine magnesium borohydride promoted by a neutral moleculeY Yan, W Dononelli, M Jørgensen, JB Grinderslev, YS Lee, YW Cho, …Physical Chemistry Chemical Physics 22 (17), 9204-9209 | 117 | 2020 |
| Nanoporous gold: from structure evolution to functional properties in catalysis and electrochemistryG Wittstock, M Bäumer, W Dononelli, T Klüner, L Lührs, C Mahr, …Chemical reviews 123 (10), 6716-6792 | 107 | 2023 |
| Understanding oxygen activation on nanoporous goldW Dononelli, G Tomaschun, T Klüner, LV MoskalevaACS Catalysis 9 (6), 5204-5216 | 45 | 2019 |
| Oxygen-driven surface evolution of nanoporous gold: insights from ab initio molecular dynamics and auger electron spectroscopyY Li, W Dononelli, R Moreira, T Risse, M Bäumer, T Klüner, …The Journal of Physical Chemistry C 122 (10), 5349-5357 | 38 | 2017 |
| A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional TheoryM Kløve, S Sommer, BB Iversen, B Hammer, W DononelliAdvanced Materials 35 (13), 2208220 | 30 | 2023 |
| ReO2Cl (S2O7), a molecular disulfateU Betke, W Dononelli, T Klüner, MS WicklederAngewandte Chemie-International Edition 50 (51), 12361 | 29 | 2011 |
| Methanol oxidation on the Au (3 1 0) surface: A theoretical studyG Tomaschun, W Dononelli, Y Li, M Bäumer, T Klüner, LV MoskalevaJournal of Catalysis 364, 216-227 | 27 | 2018 |
| CO adsorption and oxygen activation on group 11 nanoparticles–a combined DFT and high level CCSD (T) study about size effects and activation processesW Dononelli, T KlünerFaraday Discussions 208, 105-121 | 22 | 2018 |
| Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regimeF Zeller, CM Hsieh, W Dononelli, T NeudeckerWiley Interdisciplinary Reviews: Computational Molecular Science 14 (2), e1708 | 21 | 2024 |
| ReO2Cl (S2O7), ein molekulares DisulfatU Betke, W Dononelli, T Klüner, MS WicklederAngewandte Chemie-German Edition 123 (51), 12569 | 19 | 2011 |
| CO oxidation over unsupported group 11 metal catalysts: New mechanistic insight from first-principlesW Dononelli, LV Moskaleva, T KlünerThe Journal of Physical Chemistry C 123 (13), 7818-7830 | 17 | 2018 |
| Analyzing the local basis set superposition error for CO adsorbed on rutile (110)W Dononelli, T KlünerInternational Journal of Quantum Chemistry 121 (2), e26428 | 12 | 2021 |
| CO adsorption on Au (332): combined infrared spectroscopy and density functional theory studyCD Feldt, R Moreira, E Meyer, P Clawin, W Riedel, T Risse, L Moskaleva, …The Journal of Physical Chemistry C 123 (13), 8187-8197 | 11 | 2018 |
| The challenges of characterising nanoparticulate catalysts: general discussionR Arrigo, K Badmus, F Baletto, M Boeije, M Bowker, K Brinkert, A Bugaev, …Faraday Discussions 208, 339-394 | 9 | 2018 |
| The role of point defect reconstructions and polycyclic aromatic hydrocarbons in silicate dust preservationD Campisi, AGGM Tielens, W DononelliMonthly Notices of the Royal Astronomical Society 533 (2), 2282-2293 | 6 | 2024 |
| JEDI: A versatile code for strain analysis of molecular and periodic systems under deformationH Wang, S Benter, W Dononelli, T NeudeckerThe Journal of Chemical Physics 160 (15) | 6 | 2024 |
| Aerobic Alcohol Oxidation on Nanoporous Gold: Toward a Mechanistic Understanding of the ReactivityL Moskaleva, W Dononelli, T KlünerElsevier | 6 | 2018 |
| Origin of hydroxyl pair formation on reduced anatase TiO 2 (101)KC Adamsen, NG Petrik, W Dononelli, GA Kimmel, T Xu, Z Li, L Lammich, …Physical Chemistry Chemical Physics 25 (19), 13645-13653 | 5 | 2023 |
| A Multiscale Modeling Approach to Understand the Degradation of Glyphosate under Dark and Light ConditionsF Balzaretti, M von Einem, L Gerhards, E Macke, T Neudecker, LC Ciacchi, …The Journal of Physical Chemistry C 129 (31), 13910-13922 | 3 | 2025 |
| Synthesis of donor substituted chlorophyll derivatives for applications in dye sensitized solar cellsU Conrad‐Fletemeyer, W Dononelli, C Müller‐Bork, J Stelten, …European Journal of Organic Chemistry 26 (45), e202300816 | 3 | 2023 |
| Bridging model and real catalysts: general discussionC Campbell, M Bowker, M Stamatakis, G Hutchings, P Davies, J Earley, …Faraday discussions 188, 565-589 | 3 | 2016 |
| Charge-Transfer Promoted Fixation of Glyphosate on TiO2-a Multiscale ApproachF Balzaretti, M von Einem, L Gerhards, W Dononelli, T Stauch, T Klüner, …ChemRxiv 2021 (0423) | 2 | 2021 |
| Application of new nanoparticle structures as catalysts: general discussionF Baletto, M Boeije, A Bordet, K Brinkert, R Catlow, J Davies, W Dononelli, …Faraday discussions 208, 575-593 | 2 | 2018 |
| Theory as a driving force to understand reactions on nanoparticles: general discussionR Arrigo, K Badmus, F Baletto, M Boeije, K Brinkert, A Bugaev, …Faraday Discussions 208, 147-185 | 2 | 2018 |
| Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolithMI Jundullah Hanafi, L Bastonero, MM Murshed, L Robben, W Dononelli, …IUCrJ 11 (6) | 1 | 2024 |
| Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal RegimeF Zeller, CM Hsieh, W Dononelli, T NeudeckerChemRxiv 2023 (1201) | 1 | 2023 |
| Halide-sodalites: thermal behavior at low temperatures and local deviations from the average structureM Wolpmann, M Etter, A Kirsch, F Balzaretti, W Dononelli, L Robben, …Zeitschrift für Kristallographie-Crystalline Materials 238 (1-2), 27-38 | 1 | 2023 |
| Integration of Variational Quantum Algorithms into Atomistic Simulation WorkflowsW DononelliarXiv preprint arXiv:2602.02695 | | 2026 |
| Adsorption of wastewater pollutants on amorphous TiO 2: an atomistic simulation studyM von Einem, F Balzaretti, M Romero, W Dononelli, LC Ciacchi, …Materials Advances | | 2026 |
| FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulationsN Felis, W Dononellinpj Computational Materials | | 2025 |
| On-chip catalytic combustion of hydrogen using Pt and Ru quantum-crystallites on functionalized SiO2 aerogelsALS Fiates, O Thüringer, A Schander, R Moreira, M Schowalter, …Journal of Materials Science: Materials in Engineering 20 (1), 140 | | 2025 |
| FALCON: Fast Active Learning for Machine Learning Potentials in Atomistic and ab initio Molecular Dynamics SimulationsW Dononelli, N Felis | | 2025 |
| Synthesis and characterizations of defect-rich Martian regolith constituentsMIJ Hanafi, M IzzuddinUniversität Bremen | | 2024 |
| A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory (Adv. Mater. 13/2023)M Kløve, S Sommer, BB Iversen, B Hammer, W DononelliAdvanced Materials 35 (13), 2370092 | | 2023 |
| Mechanistic Insights into CO and Methanol Oxidation on unsupported mono-and bi-metallic Coinage Metal CatalystsW DononelliCarl von Ossietzky Universität Oldenburg | | 2019 |
| Nanoporous Gold-A Selective Catalyst For Methanol OxidationW Dononelli, L Moskaleva, T Klüner25th North American Catalysis Society Meeting | | 2017 |
| Supporting Information Understanding Oxygen Activation on Nanoporous GoldW Dononelli, G Tomaschun, T Klüner, LV Moskalevab | | |
| IUCr JMIJ Hanafi, L Bastonero, MM Murshed, L Robben, W Dononelli, A Kirsch, … |