Benchmarking First-Principles Reaction Equilibrium Composition Prediction von Marques, Esteban A, De Gendt, Stefan, 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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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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Benchmark of GW Approaches for the GW100 Test Set von Caruso, Fabio, Dauth, Matthias, van Setten, Michiel J, Rinke, Patrick

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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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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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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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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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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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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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Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations von Berardo, Enrico, Kaplan, Ferdinand, Bhaskaran-Nair, Kiran, Shelton, William A, van Setten, Michiel J, Kowalski, Karol, Zwijnenburg, Martijn A

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A Density Functional Study of α-Mg(BH4)2 von Setten, Michiel J. van, Wijs, Gilles A. de, Fichtner, Maximilian, Brocks, Geert

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Benchmark of GW Approaches for the GW 100 Test Set von Caruso, Fabio, Dauth, Matthias, van Setten, Michiel J., Rinke, Patrick

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Deposition, Characterization, and Performance of Spinel InGaZnO4 von Dekkers, Hendrik F. W, van Setten, Michiel J, Belmonte, Attilio, Chasin, Adrian V, Subhechha, Subhali, Rassoul, Nouredine, Glushkova, Anastasia V, Delhougne, Romain, Kar, Gouri Sankar

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Oxygen Defect Stability in Amorphous, C‑Axis Aligned, and Spinel IGZO von van Setten, Michiel J, Dekkers, Harold F. W, Kljucar, Luka, Mitard, Jerome, Pashartis, Christopher, Subhechha, Subhali, Rassoul, Nouredine, Delhougne, Romain, Kar, Gouri S, Pourtois, Geoffrey

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Complex amorphous oxides: property prediction from high throughput DFT and AI for new material search von van Setten, Michiel J, Dekkers, Hendrik F. W, Pashartis, Christopher, Chasin, Adrian, Belmonte, Attilio, Delhougne, Romain, Kar, Gouri S, Pourtois, Geoffrey

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