Science

AiiDA-powered research projects

The AiiDA team conducts an annual survey on the AiiDA mailing list to gather information on research projects using AiiDA, including papers published, AiiDA plugins used, and further database indicators that inform future development choices.

• 2020: results

• 2019: results

AiiDA-powered publications

A list of publications containing calculations powered by AiiDA, selected from the citations of the AiiDA paper.

Publications from 2020

• M. Hope, B. Zhang, B. Zhu, D. M. Halat, J. L. MacManus-Driscoll, C. P. Grey, Probing Interfaces in Complex Oxide Heterostructures via 17O Solid State NMR Spectroscopy, ChemRxiv, Preprint (2020).

• M. G. Mottet, Accelerating materials discovery for solid state electrolytes, EPFL THESIS (2020).

• E. Bosoni, Material Selection for Spin-Transfer-Torque Magnetic Random Access Memories: a High-Throughput approach, PhD diss., Trinity College Dublin (2020).

• J. S. Yu, J. H. Liao, Y. J. Zhao, Yin-Chang Zhao, and X. B. Yang, Motif based high-throughput structure prediction of superconducting monolayer titanium boride, Physical Chemistry Chemical Physics 22, no. 28, 16236-16243 (2020).

• A. Togo, Y. Inoue, and I. Tanaka, Phonon structure of titanium under shear deformation along {10 1¯ 2} twinning mode, Physical Review B 102, no. 2, 024106 (2020).

• S. Mishra, X. Yao, Q. Chen, K. Eimre, O. Groening, R. Ortiz, M. Di Giovannantonio et al. Giant magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery. arXiv preprint arXiv:2003.03577 (2020).

• Q. Sun, X. Yao, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel, and P. Ruffieux, Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag edge extensions, Nano letters 20, no. 9, 6429-6436 (2020).

• M. Kappeler, A. Marusczyk, and B. Ziebarth, Simulation of nickel surfaces using ab-initio and empirical methods, Materialia 12, 100675 (2020).

• L Kahle, X. Cheng, T. Binninger, S. D. Lacey, A. Marcolongo, F. Zipoli, E. Gilardi et al. The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study. Solid State Ionics 347, 115226 (2020).

• T. Binninger, A. Marcolongo, M. Mottet, V. Weber, and T. Laino, Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials, Journal of Materials Chemistry A 8, no. 3, 1347-1359 (2020).

• M. Gibertini, Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides, Journal of Physics D: Applied Physics 54, no. 6, 064002 (2020).

• V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, and A. A. Mostofi, Automated high-throughput Wannierisation, NPJ Computational Materials 6, no. 1 (2020).

• W. Li, B. Zhu, R. Zhu, Q. Wang, P. Lu, Y. Sun, C. Cafolla et al, Atomic‐Scale Control of Electronic Structure and Ferromagnetic Insulating State in Perovskite Oxide Superlattices by Long‐Range Tuning of BO6 Octahedra, Advanced functional materials 30, no. 40, 2001984 (2020).

• S. Thussing, S. Flade, K. Eimre, C. A. Pignedoli, R. Fasel, and P. Jakob, Reaction Pathway toward Seven-Atom-Wide Armchair Graphene Nanoribbon Formation and Identification of Intermediate Species on Au (111), The Journal of Physical Chemistry C 124, no. 29, 16009-16018 (2020).

• S. Mishra, D. Beyer, K. Eimre, S. Kezilebieke, R. Berger, O. Gröning, C. A. Pignedoli et al, Topological frustration induces unconventional magnetism in a nanographene, Nature nanotechnology 15, no. 1, 22-28 (2020).

• A. Yakutovich, K. V. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler et al, AiiDAlab–an ecosystem for developing, executing, and sharing scientific workflows, Computational Materials Science 188, 110165 (2021).

• W. Li, B. Zhu, Q. He, A. Y. Borisevich, C. Yun, R. Wu, P. Lu et al., Interface Engineered Room‐Temperature Ferromagnetic Insulating State in Ultrathin Manganite Films, Advanced Science 7, no. 1, 1901606 (2020).

• M. A. Hope, B. Zhang, B. Zhu, D. M. Halat, J. L. MacManus-Driscoll, and C. P. Grey. Revealing the Structure and Oxygen Transport at Interfaces in Complex Oxide Heterostructures via 17O NMR Spectroscopy, Chemistry of Materials 32, no. 18, 7921-7931 (2020).

• S. P. Huber, S. Zoupanos, M. Uhrin et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Sci Data 7, 300 (2020).

• T. Sohier, M. Gibertini, and N. Marzari. Profiling novel high-conductivity 2D semiconductors. 2D Materials 8, no. 1, 015025 (2020).

• A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte et al., Siesta: Recent developments and applications, The Journal of chemical physics 152, no. 20, 204108 (2020).

• D. Ongari, L. Talirz, and B. Smit. Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution. ACS central science 6, no. 11, 1890-1900 (2020).

• D. Marchand, A. Jain, A. Glensk, and W. A. Curtin, Machine learning for metallurgy I. A neural-network potential for Al-Cu, Physical Review Materials 4, no. 10, 103601 (2020).

• G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini et al., Wannier90 as a community code: new features and applications, Journal of Physics: Condensed Matter 32, no. 16, 165902 (2020).

• Y. Qu, X. Meng, Z. Jia, X. Liu, D. Liu, S. Li, and F. Bian. Accelerating Materials Discovery Based on Generalized Low-dimensional Conformation Performance Relationships. IOP Conference Series: Materials Science and Engineering, Vol. 746. No. 1. (2020).

• L. Kahle, A. Marcolongo, N. Marzari, High-throughput computational screening for solid-state Li-ion conductors, Energy & Environmental Science 13, 928–948 (2020).

• L. M. Mateo, Q. Sun, S. Liu, J. J. Bergkamp, K. Eimre, C. A. Pignedoli, P. Ruffieux, S. Decurtins, G. Bottari, R. Fasel, T. Torres, On-Surface Synthesis and Characterization of Triply Fused Porphyrin–Graphene Nanoribbon Hybrids, Angewandte Chemie International Edition 59, 1334–1339 (2020).

• Q. Sun, O. Gröning, J. Overbeck, O. Braun, M. L. Perrin, G. B. Barin, M. E. Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C. A. Pignedoli, M. Calame, R. Fasel, P. Ruffieux, Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary, Advanced Materials 32, 1906054 (2020).

• K. S. Deeg, D. D. Borges, D. Ongari, N. Rampal, L. Talirz, A. V. Yakutovich, J. M. Huck, B. Smit, In Silico Discovery of Covalent Organic Frameworks for Carbon Capture, ACS Applied Materials & Interfaces (2020).

• A. R. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt, R. Drautz, Fast diffusion mechanism in Li4P2S6via a concerted process of interstitial Li ions, RSC Advances 10, 10715–10722 (2020).

Publications from 2019

• M. O. Atambo, D. Varsano, A. Ferretti, S. S. Ataei, M. J. Caldas, E. Molinari, A. Selloni, Electronic and optical properties of doped TiO2by many-body perturbation theory, Physical Review Materials 3 (2019).

• T. Sohier, M. Gibertini, D. Campi, G. Pizzi, N. Marzari, Valley-Engineering Mobilities in Two-Dimensional Materials, Nano Letters 19, 3723–3729 (2019).

• A. R. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt, R. Drautz, Ionic Conductivity and Its Dependence on Structural Disorder in Halogenated Argyrodites Li6PS5X (X = Br, Cl, I), Chemistry of Materials 31, 8673–8678 (2019).

• D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks, ACS Central Science 5, 1663–1675 (2019).

• D. Beyer, S. Wang, C. A. Pignedoli, J. Melidonie, B. Yuan, C. Li, J. Wilhelm, P. Ruffieux, R. Berger, K. Müllen, R. Fasel, X. Feng, Graphene Nanoribbons Derived from Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains, Journal of the American Chemical Society 141, 2843–2846 (2019).

• J. I. Urgel, S. Mishra, H. Hayashi, J. Wilhelm, C. A. Pignedoli, M. D. Giovannantonio, R. Widmer, M. Yamashita, N. Hieda, P. Ruffieux, H. Yamada, R. Fasel, On-surface light-induced generation of higher acenes and elucidation of their open-shell character, Nature Communications 10 (2019).

• J. I. Urgel, M. D. Giovannantonio, G. Gandus, Q. Chen, X. Liu, H. Hayashi, P. Ruffieux, S. Decurtins, A. Narita, D. Passerone, H. Yamada, S. Liu, K. Müllen, C. A. Pignedoli, R. Fasel, Overcoming Steric Hindrance in Aryl-Aryl Homocoupling via On-Surface Copolymerization, ChemPhysChem 20, 2360–2366 (2019).

• S. Mishra, D. Beyer, K. Eimre, J. Liu, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, R. Fasel, X. Feng, P. Ruffieux, Synthesis and Characterization of -Extended Triangulene, Journal of the American Chemical Society 141, 10621–10625 (2019).

• J. Liu, S. Mishra, C. A. Pignedoli, D. Passerone, J. I. Urgel, A. Fabrizio, T. G. Lohr, J. Ma, H. Komber, M. Baumgarten, C. Corminboeuf, R. Berger, P. Ruffieux, K. Müllen, R. Fasel, X. Feng, Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings, Journal of the American Chemical Society 141, 12011–12020 (2019).

• M. D. Giovannantonio, K. Eimre, A. V. Yakutovich, Q. Chen, S. Mishra, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, A. Narita, R. Fasel, On-Surface Synthesis of Antiaromatic and Open-Shell Indeno[2,1-b]fluorene Polymers and Their Lateral Fusion into Porous Ribbons, Journal of the American Chemical Society 141, 12346–12354 (2019).

• J. I. Urgel, M. D. Giovannantonio, Y. Segawa, P. Ruffieux, L. T. Scott, C. A. Pignedoli, K. Itami, R. Fasel, Negatively Curved Warped Nanographene Self-Assembled on Metal Surfaces, Journal of the American Chemical Society 141, 13158–13164 (2019).

• S. Wang, Q. Sun, O. Gröning, R. Widmer, C. A. Pignedoli, L. Cai, X. Yu, B. Yuan, C. Li, H. Ju, J. Zhu, P. Ruffieux, R. Fasel, W. Xu, On-surface synthesis and characterization of individual polyacetylene chains, Nature Chemistry 11, 924–930 (2019).

• Q. Sun, I. C. Hou, K. Eimre, C. A. Pignedoli, P. Ruffieux, A. Narita, R. Fasel, On-surface synthesis of polyazulene with 2,6-connectivity, Chemical Communications 55, 13466–13469 (2019).

• S. Mishra, D. Beyer, K. Eimre, S. Kezilebieke, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, P. Liljeroth, P. Ruffieux, X. Feng, R. Fasel, Topological frustration induces unconventional magnetism in a nanographene, Nature Nanotechnology 15, 22–28 (2019).

• W. Li, B. Zhu, Q. He, A. Y. Borisevich, C. Yun, R. Wu, P. Lu, Z. Qi, Q. Wang, A. Chen, H. Wang, S. A. Cavill, K. H. L. Zhang, J. L. MacManus-Driscoll, Interface Engineered Room-Temperature Ferromagnetic Insulating State in Ultrathin Manganite Films, Advanced Science 7, 1901606 (2019).

• K. M. Jablonka, D. Ongari, B. Smit, Applicability of Tail Corrections in the Molecular Simulations of Porous Materials, Journal of Chemical Theory and Computation 15, 5635–5641 (2019).

• C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3, Physical Review B 99 (2019).

• D. F. Abbott, R. K. Pittkowski, K. Macounová, R. Nebel, E. Marelli, E. Fabbri, I. E. Castelli, P. Krtil, T. J. Schmidt, Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties, ACS Applied Materials & Interfaces 11, 37748–37760 (2019).

• W. Si, Z. P. Tehrani, F. Haydous, N. Marzari, I. E. Castelli, D. Pergolesi, T. Lippert, Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation, The Journal of Physical Chemistry C 123, 26211–26217 (2019).

• G. Prandini, G. Rignanese, N. Marzari, Photorealistic modelling of metals from first principles, npj Computational Materials 5 (2019).

Publications from 2018 and earlier

• N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nature Nanotechnology 13, 246–252 (2018).

• P. Restuccia, G. Levita, M. Wolloch, G. Losi, G. Fatti, M. Ferrario, M. C. Righi, Ideal adhesive and shear strengths of solid interfaces: A high throughput ab initio approach, Computational Materials Science 154, 517–529 (2018).

• D. Gresch, Q. Wu, G. W. Winkler, R. Häuselmann, M. Troyer, A. A. Soluyanov, Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations, Physical Review Materials 2 (2018).

• G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Computational Materials 4 (2018).

• M. D. Giovannantonio, J. I. Urgel, U. Beser, A. V. Yakutovich, J. Wilhelm, C. A. Pignedoli, P. Ruffieux, A. Narita, K. Müllen, R. Fasel, On-Surface Synthesis of Indenofluorene Polymers by Oxidative Five-Membered Ring Formation, Journal of the American Chemical Society 140, 3532–3536 (2018).

• X. Wang, J. I. Urgel, G. B. Barin, K. Eimre, M. D. Giovannantonio, A. Milani, M. Tommasini, C. A. Pignedoli, P. Ruffieux, X. Feng, R. Fasel, K. Müllen, A. Narita, Bottom-Up Synthesis of Heteroatom-Doped Chiral Graphene Nanoribbons, Journal of the American Chemical Society 140, 9104–9107 (2018).

• S. Mishra, M. Krzeszewski, C. A. Pignedoli, P. Ruffieux, R. Fasel, D. T. Gryko, On-surface synthesis of a nitrogen-embedded buckybowl with inverse Stone–Thrower–Wales topology, Nature Communications 9 (2018).

• O. Gröning, S. Wang, X. Yao, C. A. Pignedoli, G. B. Barin, C. Daniels, A. Cupo, V. Meunier, X. Feng, A. Narita, K. Müllen, P. Ruffieux, R. Fasel, Engineering of robust topological quantum phases in graphene nanoribbons, Nature 560, 209–213 (2018).

• S. Mishra, T. G. Lohr, C. A. Pignedoli, J. Liu, R. Berger, J. I. Urgel, K. Müllen, X. Feng, P. Ruffieux, R. Fasel, Tailoring Bond Topologies in Open-Shell Graphene Nanostructures, ACS Nano 12, 11917–11927 (2018).

• A. Merkys, N. Mounet, A. Cepellotti, N. Marzari, S. Gražulis, G. Pizzi, A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD, Journal of Cheminformatics 9 (2017).

• G. Pizzi, M. Gibertini, E. Dib, N. Marzari, G. Iannaccone, G. Fiori, Performance of arsenene and antimonene double-gate MOSFETs from first principles, Nature Communications 7 (2016).

• M. Gibertini, G. Pizzi, N. Marzari, Engineering polar discontinuities in honeycomb lattices, Nature Communications 5 (2014).

Last updated: March 2021