The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study von Galleni, Laura, Escudero, Daniel, Pourtois, Geoffrey, van Setten, Michiel J.

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The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules von Bruneval, Fabien, Dattani, Nike, van Setten, Michiel J.

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Assessing GW Approaches for Predicting Core Level Binding Energies von van Setten, Michiel J, Costa, Ramon, Viñes, Francesc, Illas, Francesc

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Benchmarking First-Principles Reaction Equilibrium Composition Prediction von Marques, Esteban A, De Gendt, Stefan, Pourtois, Geoffrey, van Setten, Michiel J

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Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis von Golze, Dorothea, Wilhelm, Jan, van Setten, Michiel J, Rinke, Patrick

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High-Throughput Design of Non-oxide p‑Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide von Varley, Joel B, Miglio, Anna, Ha, Viet-Anh, van Setten, Michiel J, Rignanese, Gian-Marco, Hautier, Geoffroy

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High-throughput density-functional perturbation theory phonons for inorganic materials von Petretto, Guido, Dwaraknath, Shyam, P.C. Miranda, Henrique, Winston, Donald, Giantomassi, Matteo, van Setten, Michiel J., Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, Rignanese, Gian-Marco

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Benchmark of GW Approaches for the GW100 Test Set von Caruso, Fabio, Dauth, Matthias, van Setten, Michiel J, Rinke, Patrick

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GW100: A Plane Wave Perspective for Small Molecules von Maggio, Emanuele, Liu, Peitao, van Setten, Michiel J, Kresse, Georg

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Thermodynamic Stability of Boron:  The Role of Defects and Zero Point Motion von van Setten, Michiel J, Uijttewaal, Matthé A, de Wijs, Gilles A, de Groot, Robert A

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LiBH4−Mg(BH4)2: A Physical Mixture of Metal Borohydrides as Hydrogen Storage Material von Bardají, Elisa Gil, Zhao-Karger, Zhirong, Boucharat, Nancy, Nale, Angeloclaudio, van Setten, Michiel J, Lohstroh, Wiebke, Röhm, Eva, Catti, Michele, Fichtner, Maximilian

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Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information von Marques, Esteban, de Gendt, Stefan, Pourtois, Geoffrey, van Setten, Michiel J.

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GW100: Benchmarking G0W0 for Molecular Systems von van Setten, Michiel J, Caruso, Fabio, Sharifzadeh, Sahar, Ren, Xinguo, Scheffler, Matthias, Liu, Fang, Lischner, Johannes, Lin, Lin, Deslippe, Jack R, Louie, Steven G, Yang, Chao, Weigend, Florian, Neaton, Jeffrey B, Evers, Ferdinand, Rinke, Patrick

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Modeling X‑ray Photoelectron Spectroscopy of Macromolecules Using GW von Galleni, Laura, Sajjadian, Faegheh S., Conard, Thierry, Escudero, Daniel, Pourtois, Geoffrey, van Setten, Michiel J.

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A First-Principles Tool to Discover New Pyrometallurgical Refining Options von van Setten, Michiel J., Malfliet, Annelies, Hautier, Geoffroy, Blanpain, Bart

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The Abinitproject: Impact, environment and recent developments von Gonze, Xavier, Amadon, Bernard, Antonius, Gabriel, Arnardi, Frédéric, Baguet, Lucas, Beuken, Jean-Michel, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Brouwer, Nils, Bruneval, Fabien, Brunin, Guillaume, Cavignac, Théo, Charraud, Jean-Baptiste, Chen, Wei, Côté, Michel, Cottenier, Stefaan, Denier, Jules, Geneste, Grégory, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, He, Xu, Helbig, Nicole, Holzwarth, Natalie, Jia, Yongchao, Jollet, François, Lafargue-Dit-Hauret, William, Lejaeghere, Kurt, Marques, Miguel A.L., Martin, Alexandre, Martins, Cyril, Miranda, Henrique P.C., Naccarato, Francesco, Persson, Kristin, Petretto, Guido, Planes, Valentin, Pouillon, Yann, Prokhorenko, Sergei, Ricci, Fabio, Rignanese, Gian-Marco, Romero, Aldo H., Schmitt, Michael Marcus, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Zérah, Gilles, Zwanziger, Josef W.

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A First-Principles Investigation of the Driving Forces Defining the Selectivity of TiO2 Atomic Layer Deposition von Kaneda, Yukio, Nye, Rachel A., Marques, Esteban A., Armini, Silvia, Delabie, Annelies, van Setten, Michiel J., Pourtois, Geoffrey

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The ABINIT project: Impact, environment and recent developments von Gonze, Xavier, Amadon, Bernard, Antonius, Gabriel, Arnardi, Frederic, Baguet, Lucas, Beuken, Jean-Michel, Bieder, Jordan, Bottin, Francois, Bouchet, Johann, Bousquet, Eric, Brouwer, Nils, Bruneval, Fabien, Brunin, Guillaume, Cavignac, Theo, Charraud, Jean-Baptiste, Chen, Wei, Cote, Michel, Cottenier, Stefaan, Denier, Jules, Geneste, Gregory, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, He, Xu, Helbig, Nicole, Holzwarth, Natalie, Jia, Yongchao, Jollet, Francois, Lafargue-Dit-Hauret, William, Lejaeghere, Kurt, Marques, Miguel A. L., Martin, Alexandre, Martins, Cyril, Miranda, Henrique P. C., Naccarato, Francesco, Persson, Kristin, Petretto, Guido, Planes, Valentin, Pouillon, Yann, Prokhorenko, Sergei, Ricci, Fabio, Rignanese, Gian-Marco, Romero, Aldo H., Schmitt, Michael Marcus, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Zerah, Gilles, Zwanziger, Josef W.

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ABINIT: Overview and focus on selected capabilities von Romero, Aldo H., Allan, Douglas C., Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexandre, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, Nicholas A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo, Miquel, Stengel, Massimiliano, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, Josef W., Gonze, Xavier

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Peak Broadening in Photoelectron Spectroscopy of Amorphous Polymers: The Leading Role of the Electrostatic Landscape von Galleni, Laura, Meulemans, Arne, Sajjadian, Faegheh S., Singh, Dhirendra P., Arvind, Shikhar, Dorney, Kevin M., Conard, Thierry, D’Avino, Gabriele, Pourtois, Geoffrey, Escudero, Daniel, van Setten, Michiel J.

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