Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks von Ongari, Daniele, Yakutovich, Aliaksandr V, Talirz, Leopold, Smit, Berend

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On-Surface Synthesis of Antiaromatic and Open-Shell Indeno[2,1‑b]fluorene Polymers and Their Lateral Fusion into Porous Ribbons von Di Giovannantonio, Marco, Eimre, Kristjan, Yakutovich, Aliaksandr V, Chen, Qiang, Mishra, Shantanu, Urgel, José I, Pignedoli, Carlo A, Ruffieux, Pascal, Müllen, Klaus, Narita, Akimitsu, Fasel, Roman

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Materials Cloud, a platform for open computational science von Talirz, Leopold, Kumbhar, Snehal, Passaro, Elsa, Yakutovich, Aliaksandr V., Granata, Valeria, Gargiulo, Fernando, Borelli, Marco, Uhrin, Martin, Huber, Sebastiaan P., Zoupanos, Spyros, Adorf, Carl S., Andersen, Casper Welzel, Schütt, Ole, Pignedoli, Carlo A., Passerone, Daniele, VandeVondele, Joost, Schulthess, Thomas C., Smit, Berend, Pizzi, Giovanni, Marzari, Nicola

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AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance von Huber, Sebastiaan P., Zoupanos, Spyros, Uhrin, Martin, Talirz, Leopold, Kahle, Leonid, Häuselmann, Rico, Gresch, Dominik, Müller, Tiziano, Yakutovich, Aliaksandr V., Andersen, Casper W., Ramirez, Francisco F., Adorf, Carl S., Gargiulo, Fernando, Kumbhar, Snehal, Passaro, Elsa, Johnston, Conrad, Merkys, Andrius, Cepellotti, Andrea, Mounet, Nicolas, Marzari, Nicola, Kozinsky, Boris, Pizzi, Giovanni

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On-Surface Synthesis of Indenofluorene Polymers by Oxidative Five-Membered Ring Formation von Di Giovannantonio, Marco, Urgel, José I, Beser, Uliana, Yakutovich, Aliaksandr V, Wilhelm, Jan, Pignedoli, Carlo A, Ruffieux, Pascal, Narita, Akimitsu, Müllen, Klaus, Fasel, Roman

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Tailoring Magnetism of Graphene Nanoflakes via Tip-Controlled Dehydrogenation von Zhao, Chenxiao, Huang, Qiang, Valenta, Leoš, Eimre, Kristjan, Yang, Lin, Yakutovich, Aliaksandr V, Xu, Wangwei, Ma, Ji, Feng, Xinliang, Juríček, Michal, Fasel, Roman, Ruffieux, Pascal, Pignedoli, Carlo A

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Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111) von Yakutovich, Aliaksandr V., Hoja, Johannes, Passerone, Daniele, Tkatchenko, Alexandre, Pignedoli, Carlo A.

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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications von Mercado, Rocío, Fu, Rueih-Sheng, Yakutovich, Aliaksandr V, Talirz, Leopold, Haranczyk, Maciej, Smit, Berend

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Common workflows for computing material properties using different quantum engines von Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, Pizzi, Giovanni

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In Silico Discovery of Covalent Organic Frameworks for Carbon Capture von Deeg, Kathryn S, Damasceno Borges, Daiane, Ongari, Daniele, Rampal, Nakul, Talirz, Leopold, Yakutovich, Aliaksandr V, Huck, Johanna M, Smit, Berend

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Near‐Enantiopure Trimerization of 9‐Ethynylphenanthrene on a Chiral Metal Surface von Stolz, Samuel, Yakutovich, Aliaksandr V., Prinz, Jan, Dienel, Thomas, Pignedoli, Carlo A., Brune, Harald, Gröning, Oliver, Widmer, Roland

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Hydrogen bonded trimesic acid networks on Cu(111) reveal how basic chemical properties are imprinted in HR-AFM images von Zahl, Percy, Yakutovich, Aliaksandr V, Ventura-Macías, Emiliano, Carracedo-Cosme, Jaime, Romero-Muñiz, Carlos, Pou, Pablo, Sadowski, Jerzy T, Hybertsen, Mark S, Pérez, Rubén

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Near‐Enantiopure Trimerization of 9‐Ethynylphenanthrene on a Chiral Metal Surface von Stolz, Samuel, Yakutovich, Aliaksandr V., Prinz, Jan, Dienel, Thomas, Pignedoli, Carlo A., Brune, Harald, Gröning, Oliver, Widmer, Roland

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AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows von Yakutovich, Aliaksandr V., Eimre, Kristjan, Schütt, Ole, Talirz, Leopold, Adorf, Carl S., Andersen, Casper W., Ditler, Edward, Du, Dou, Passerone, Daniele, Smit, Berend, Marzari, Nicola, Pizzi, Giovanni, Pignedoli, Carlo A.

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Advancing scanning probe microscopy simulations: A decade of development in probe-particle models von Oinonen, Niko, Yakutovich, Aliaksandr V., Gallardo, Aurelio, Ondráček, Martin, Hapala, Prokop, Krejčí, Ondřej

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows von Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni

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Theoretical characterization of organic molecules on metallic surfaces: adsorption, assembly, chirality von Yakutovich, Aliaksandr V

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Common workflows for computing material properties using different quantum engines von Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, Pizzi, Giovanni

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Advancing Scanning Probe Microscopy Simulations: A Decade of Development in Probe-Particle Models von Oinonen, Niko, Yakutovich, Aliaksandr V, Gallardo, Aurelio, Ondracek, Martin, Hapala, Prokop, Krejci, Ondrej

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Tailoring magnetism of nanographenes via tip-controlled dehydrogenation von Zhao, Chenxiao, Huang, Qiang, Valenta, Leoš, Eimre, Kristjan, Yang, Lin, Yakutovich, Aliaksandr V, Xu, Wangwei, Ma, Ji, Feng, Xinliang, Jurí{č}ek, Michal, Fasel, Roman, Ruffieux, Pascal, Pignedoli, Carlo A

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