Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling von Jana, Manoj K., Song, Ruyi, Liu, Haoliang, Khanal, Dipak Raj, Janke, Svenja M., Zhao, Rundong, Liu, Chi, Valy Vardeny, Z., Blum, Volker, Mitzi, David B.

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Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport von Lu, Haipeng, Xiao, Chuanxiao, Song, Ruyi, Li, Tianyang, Maughan, Annalise E, Levin, Andrew, Brunecky, Roman, Berry, Joseph J, Mitzi, David B, Blum, Volker, Beard, Matthew C

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Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites von Lau, Vincent Wing-hei, Moudrakovski, Igor, Botari, Tiago, Weinberger, Simon, Mesch, Maria B., Duppel, Viola, Senker, Jürgen, Blum, Volker, Lotsch, Bettina V.

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All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals von Knuth, Franz, Carbogno, Christian, Atalla, Viktor, Blum, Volker, Scheffler, Matthias

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Relativistic correction scheme for core-level binding energies from GW von Keller, Levi, Blum, Volker, Rinke, Patrick, Golze, Dorothea

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Structural descriptor for enhanced spin-splitting in 2D hybrid perovskites von Jana, Manoj K., Song, Ruyi, Xie, Yi, Zhao, Rundong, Sercel, Peter C., Blum, Volker, Mitzi, David B.

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Direct-Bandgap 2D Silver–Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation von Jana, Manoj K, Janke, Svenja M, Dirkes, David J, Dovletgeldi, Seyitliyev, Liu, Chi, Qin, Xixi, Gundogdu, Kenan, You, Wei, Blum, Volker, Mitzi, David B

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Siesta: Recent developments and applications von García, Alberto, Papior, Nick, Akhtar, Arsalan, Artacho, Emilio, Blum, Volker, Bosoni, Emanuele, Brandimarte, Pedro, Brandbyge, Mads, Cerdá, J. I., Corsetti, Fabiano, Cuadrado, Ramón, Dikan, Vladimir, Ferrer, Jaime, Gale, Julian, García-Fernández, Pablo, García-Suárez, V. M., García, Sandra, Huhs, Georg, Illera, Sergio, Korytár, Richard, Koval, Peter, Lebedeva, Irina, Lin, Lin, López-Tarifa, Pablo, Mayo, Sara G., Mohr, Stephan, Ordejón, Pablo, Postnikov, Andrei, Pouillon, Yann, Pruneda, Miguel, Robles, Roberto, Sánchez-Portal, Daniel, Soler, Jose M., Ullah, Rafi, Yu, Victor Wen-zhe, Junquera, Javier

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Molecular engineering of organic–inorganic hybrid perovskites quantum wells von Gao, Yao, Shi, Enzheng, Deng, Shibin, Shiring, Stephen B., Snaider, Jordan M., Liang, Chao, Yuan, Biao, Song, Ruyi, Janke, Svenja M., Liebman-Peláez, Alexander, Yoo, Pilsun, Zeller, Matthias, Boudouris, Bryan W., Liao, Peilin, Zhu, Chenhui, Blum, Volker, Yu, Yi, Savoie, Brett M., Huang, Libai, Dou, Letian

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Low-Molecular-Weight Carbon Nitrides for Solar Hydrogen Evolution von Lau, Vincent Wing-hei, Mesch, Maria B, Duppel, Viola, Blum, Volker, Senker, Jürgen, Lotsch, Bettina V

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Reproducibility in density functional theory calculations of solids von Lejaeghere, Kurt, Bihlmayer, Gustav, Björkman, Torbjörn, Blaha, Peter, Blügel, Stefan, Blum, Volker, Caliste, Damien, Castelli, Ivano E., Clark, Stewart J., Dal Corso, Andrea, de Gironcoli, Stefano, Deutsch, Thierry, Dewhurst, John Kay, Di Marco, Igor, Draxl, Claudia, Dułak, Marcin, Eriksson, Olle, Flores-Livas, José A., Garrity, Kevin F., Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Goedecker, Stefan, Gonze, Xavier, Grånäs, Oscar, Gross, E. K. U., Gulans, Andris, Gygi, François, Hamann, D. R., Hasnip, Phil J., Holzwarth, N. A. W., Iuşan, Diana, Jochym, Dominik B., Jollet, François, Jones, Daniel, Kresse, Georg, Koepernik, Klaus, Küçükbenli, Emine, Kvashnin, Yaroslav O., Locht, Inka L. M., Lubeck, Sven, Marsman, Martijn, Marzari, Nicola, Nitzsche, Ulrike, Nordström, Lars, Ozaki, Taisuke, Paulatto, Lorenzo, Pickard, Chris J., Poelmans, Ward, Probert, Matt I. J., Refson, Keith, Richter, Manuel, Rignanese, Gian-Marco, Saha, Santanu, Scheffler, Matthias, Schlipf, Martin, Schwarz, Karlheinz, Sharma, Sangeeta, Tavazza, Francesca, Thunström, Patrik, Tkatchenko, Alexandre, Torrent, Marc, Vanderbilt, David, van Setten, Michiel J., Van Speybroeck, Veronique, Wills, John M., Yates, Jonathan R., Zhang, Guo-Xu, Cottenier, Stefaan

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Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites von Liu, Chi, Huhn, William, Du, Ke-Zhao, Vazquez-Mayagoitia, Alvaro, Dirkes, David, You, Wei, Kanai, Yosuke, Mitzi, David B, Blum, Volker

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BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics von Shin, Donghyeop, Saparov, Bayrammurad, Zhu, Tong, Huhn, William P, Blum, Volker, Mitzi, David B

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Urea‐Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering von Lau, Vincent Wing‐hei, Yu, Victor Wen‐zhe, Ehrat, Florian, Botari, Tiago, Moudrakovski, Igor, Simon, Thomas, Duppel, Viola, Medina, Elise, Stolarczyk, Jacek K., Feldmann, Jochen, Blum, Volker, Lotsch, Bettina V.

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Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory von Ihrig, Arvid Conrad, Wieferink, Jürgen, Zhang, Igor Ying, Ropo, Matti, Ren, Xinguo, Rinke, Patrick, Scheffler, Matthias, Blum, Volker

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Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar von Zhang, Igor Ying, Ren, Xinguo, Rinke, Patrick, Blum, Volker, Scheffler, Matthias

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ELSI: A unified software interface for Kohn–Sham electronic structure solvers von Yu, Victor Wen-zhe, Corsetti, Fabiano, García, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Björn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, Vázquez-Mayagoitia, Álvaro, Yang, Chao, Yang, Haizhao, Blum, Volker

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The Elephant in the Room of Density Functional Theory Calculations von Jensen, Stig Rune, Saha, Santanu, Flores-Livas, José A, Huhn, William, Blum, Volker, Goedecker, Stefan, Frediani, Luca

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Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer von Heine, Nadja, Fagiani, Matias R, Rossi, Mariana, Wende, Torsten, Berden, Giel, Blum, Volker, Asmis, Knut R

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Unraveling the stability of polypeptide helices: critical role of van der Waals interactions von Tkatchenko, Alexandre, Rossi, Mariana, Blum, Volker, Ireta, Joel, Scheffler, Matthias

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