A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory von Kløve, Magnus, Sommer, Sanna, Iversen, Bo B., Hammer, Bjørk, Dononelli, Wilke

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Analyzing the local basis set superposition error for CO adsorbed on rutile(110) von Dononelli, Wilke, Klüner, Thorsten

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A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory (Adv. Mater. 13/2023) von Kløve, Magnus, Sommer, Sanna, Iversen, Bo B., Hammer, Bjørk, Dononelli, Wilke

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CO adsorption and oxygen activation on group 11 nanoparticles - a combined DFT and high level CCSD(T) study about size effects and activation processes von Dononelli, Wilke, Klüner, Thorsten

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The mechanism of Mg2+ conduction in ammine magnesium borohydride promoted by a neutral molecule von Yan, Yigang, Wilke Dononelli, Jørgensen, Mathias, Grinderslev, Jakob B, Young-Su, Lee, Cho, Young Whan, Černý, Radovan, Hammer, Bjørk, Jensen, Torben R

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The role of point defect reconstructions and polycyclic aromatic hydrocarbons in silicate dust preservation von Campisi, Dario, Tielens, Alexander G G M, Dononelli, Wilke

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Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime von Zeller, Felix, Hsieh, Chieh‐Min, Dononelli, Wilke, Neudecker, Tim

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Synthesis of Donor Substituted Chlorophyll Derivatives for Applications in Dye Sensitized Solar Cells von Conrad‐Fletemeyer, Ulf, Dononelli, Wilke, Müller‐Bork, Caroline, Stelten, Johannes, Montforts, Franz‐Peter

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Origin of hydroxyl pair formation on reduced anatase TiO2(101) von Adamsen, Kræn C, Petrik, Nikolay G, Wilke Dononelli, Kimmel, Greg A, Xu, Tao, Li, Zheshen, Lammich, Lutz, Hammer, Bjørk, Lauritsen, Jeppe V, Wendt, Stefan

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Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith von Jundullah Hanafi, Muchammad Izzuddin, Bastonero, Lorenzo, Murshed, Mohammad Mangir, Robben, Lars, Dononelli, Wilke, Kirsch, Andrea, Marzari, Nicola, Gesing, Thorsten M

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Theory as a driving force to understand reactions on nanoparticles: general discussion von Arrigo, Rosa, Badmus, Kassim, Baletto, Francesca, Boeije, Maurits, Brinkert, Katharina, Bugaev, Aram, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, Richard, Chutia, Arunabhiram, Davies, Philip, de Leeuw, Nora, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Hargreaves, Justin, Hutchings, Graham, Johnston, Roy, Lamberti, Carlo, Marbaix, Julien, Miranda, Caetano Rodrigues, Odarchenko, Yaroslav, Richards, Nia, Russell, Andrea, Selvam, Parasuraman, Sermon, Paul, Shah, Parag, Shevlin, Stephen, Shozi, Mzamo, Skylaris, Chris-Kriton, Soulantica, Katerina, Torrente-Murciano, Laura, Trunschke, Annette, van Santen, Rutger, Verga, Lucas Garcia, Whiston, Keith, Willock, David

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The challenges of characterising nanoparticulate catalysts: general discussion von Arrigo, Rosa, Badmus, Kassim, Baletto, Francesca, Boeije, Maurits, Bowker, Michael, Brinkert, Katharina, Bugaev, Aram, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, Richard, Chanerika, Revana, Davies, Philip R, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gallarati, Simone, Gates, Bruce, Genest, Alexander, Gibson, Emma K, Hargreaves, Justin, Helveg, Stig, Huang, Haoliang, Hutchings, Graham, Irvine, Nicola, Johnston, Roy, Lai, Stanley, Lamberti, Carlo, Macginley, Joseph, Marchant, David, Murayama, Toru, Nome, Rene, Odarchenko, Yaroslav, Quinson, Jonathan, Rogers, Scott, Russell, Andrea, Said, Said, Sermon, Paul, Shah, Parag, Simoncelli, Sabrina, Soulantica, Katerina, Spolaore, Federico, Tooze, Bob, Torrente-Murciano, Laura, Trunschke, Annette, Willock, David, Zhang, Jiaguang

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Application of new nanoparticle structures as catalysts: general discussion von Baletto, Francesca, Boeije, Maurits, Bordet, Alexis, Brinkert, Katharina, Catlow, Richard, Davies, Josh, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Guan, Shaoliang, Hardacre, Christopher, Hargreaves, Justin, Huang, Haoliang, Hutchings, Graham, Johnston, Roy, Lai, Stanley, Lamberti, Carlo, Marbaix, Julien, Miranda, Caetano Rodrigues, Nome, Rene, Peron, Jennifer, Quinson, Jonathan, Richards, Nia, Roesch, Notker, Russell, Andrea, Said, Said, Selvam, Parasuraman, Sermon, Paul, Shozi, Mzamo, Skylaris, Chris-Kriton, Spolaore, Federico, Walker, James, Whiston, Keith, Willock, David

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JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation von Wang, Henry, Benter, Sanna, Dononelli, Wilke, Neudecker, Tim

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Analyzing the Local Basis Set Superposition Error -- a case study of CO adsorption on rutile(110) von Dononelli, Wilke

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The mechanism of Mg conduction in ammine magnesium borohydride promoted by a neutral molecule von Yan, Yigang, Dononelli, Wilke, Jørgensen, Mathias, Grinderslev, Jakob B, Lee, Young-Su, Cho, Young Whan, erný, Radovan, Hammer, Bjørk, Jensen, Torben R

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Nanoporous Gold: From Structure Evolution to Functional Properties in Catalysis and Electrochemistry von Wittstock, Gunther, Bäumer, Marcus, Dononelli, Wilke, Klüner, Thorsten, Lührs, Lukas, Mahr, Christoph, Moskaleva, Lyudmila V., Oezaslan, Mehtap, Risse, Thomas, Rosenauer, Andreas, Staubitz, Anne, Weissmüller, Jörg, Wittstock, Arne

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CO Oxidation over Unsupported Group 11 Metal Catalysts: New Mechanistic Insight from First-Principles von Dononelli, Wilke, Moskaleva, Lyudmila V, Klüner, Thorsten

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Methanol oxidation on the Au(3 1 0) surface: A theoretical study von Tomaschun, Gabriele, Dononelli, Wilke, Li, Yong, Bäumer, Marcus, Klüner, Thorsten, Moskaleva, Lyudmila V.

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Origin of hydroxyl pair formation on reduced anatase TiO(101) von Adamsen, Kræn C, Petrik, Nikolay G, Dononelli, Wilke, Kimmel, Greg A, Xu, Tao, Li, Zheshen, Lammich, Lutz, Hammer, Bjørk, Lauritsen, Jeppe V, Wendt, Stefan

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