Science & publications

Research papers powered by AiiDA. If your paper is not listed, contact us via Discourse with the DOI.

If you use AiiDA please cite:

AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)

AiiDA-powered research surveys

The AiiDA team conducts periodically a survey in parallel with each development milestone, formerly on the AiiDA mailing list and now on Discourse, to gather information on research projects using AiiDA, including papers published, AiiDA plugins used, and further database indicators that inform future development choices.

2024: results
2020: results
2019: results

Note: The lists below are incomplete — they were extracted manually from citations of the Main and Engine AiiDA papers.

Publications from 2024 (up to March)

Y. Wang, Y. Li, Z. Tang, H. Li, Z. Yuan, H. Tao, N. Zou, T. Bao, X. Liang, Z. Chen, S. Xu, C. Bian, Z. Xu, C. Wang, C. Si, W. Duan, Y. Xu, Universal materials model of deep-learning density functional theory Hamiltonian, Science Bulletin, pre-proofs (2024).
H. Saßnick, F. Machado Ferreira De Araujo, J. Edzards, C. Cocchi, Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks, Inorganic Chemistry 63, 2098-2108 (2024).
A. Tellez-Mora, X. He, E. Bousquet, L. Wirtz, A. Romero, Systematic determination of a material’s magnetic ground state from first principles, npj Computational Materials 10, no. 20, (2024).
D. Grassano, N. Marzari, D. Campi, High-throughput screening of Weyl semimetals, Physical Review Materials 8, no. 024201, (2024).
H. Saßnick, C. Cocchi, Automated analysis of surface facets: the example of cesium telluride, npj Computational Materials 10, no. 38, (2024).

Publications from 2023

K. Jablonka, A. Rosen, A. Krishnapriyan, B. Smit, An Ecosystem for Digital Reticular Chemistry, ACS Central Science 9, 563-581 (2023).
F. dos Santos, N. Marzari, Fermi energy determination for advanced smearing techniques, Physical Review B 107, no. 195122, (2023).
M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, D. Prezzi, Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows, npj Computational Materials 9, no. 74, (2023).
B. Mourino, K. Jablonka, A. Ortega‐Guerrero, B. Smit, In Search of Covalent Organic Framework Photocatalysts: A DFT‐Based Screening Approach, Advanced Functional Materials 33, (2023).
S. Shepherd, G. Tribello, D. Wilkins, A fully quantum-mechanical treatment for kaolinite, The Journal of Chemical Physics 158, (2023).
S. Muy, C. Johnston, N. Marzari, AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials, Electronic Structure 5, 024009 (2023).
D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Expansion of the Materials Cloud 2D Database, ACS Nano 17, 11268-11278 (2023).
D. Li, H. Wang, K. Li, B. Zhu, K. Jiang, D. Backes, L. Veiga, J. Shi, P. Roy, M. Xiao, A. Chen, Q. Jia, T. Lee, S. Dhesi, D. Scanlon, J. MacManus-Driscoll, P. van Aken, K. Zhang, W. Li, Emergent and robust ferromagnetic-insulating state in highly strained ferroelastic LaCoO3 thin films, Nature Communications 14, no. 3638, (2023).
S. Ghosh, P. Rüßmann, Y. Mokrousov, F. Freimuth, A. Kosma, Perspective on spin–orbit torque, topology, and reciprocal and real-space spin textures in magnetic materials and heterostructures, Journal of Applied Physics 133, (2023).
J. Cen, B. Zhu, D. Scanlon, Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction, Journal of Physics: Energy 5, 035005 (2023).
F. Yao, V. Multian, Z. Wang, N. Ubrig, J. Teyssier, F. Wu, E. Giannini, M. Gibertini, I. Gutiérrez-Lezama, A. Morpurgo, Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr3 multilayers, Nature Communications 14, no. 4969, (2023).
J. Železný, Y. Yahagi, C. Gomez-Olivella, Y. Zhang, Y. Sun, High-throughput study of the anomalous Hall effect, npj Computational Materials 9, no. 151, (2023).
M. Vogler, J. Busk, H. Hajiyani, P. Jørgensen, N. Safaei, I. Castelli, F. Ramirez, J. Carlsson, G. Pizzi, S. Clark, F. Hanke, A. Bhowmik, H. Stein, Brokering between tenants for an international materials acceleration platform, Matter 6, 2647-2665 (2023).
D. Grassano, D. Campi, A. Marrazzo, N. Marzari, Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials, Physical Review Materials 7, no. 094202, (2023).
L. Ghiringhelli, C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S. Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, Á. Fekete, J. Kermode, C. Koch, M. Kühbach, A. Ladines, P. Lambrix, M. Himmer, S. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G. Rignanese, J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Wöll, M. Scheffler, Shared metadata for data-centric materials science, Scientific Data 10, no. 626, (2023).
P. Henkel, J. Li, G. Grandhi, P. Vivo, P. Rinke, Screening Mixed-Metal Sn₂M(III)Ch₂X₃ Chalcohalides for Photovoltaic Applications, Chemistry of Materials 35, 7761-7769 (2023).
J. Qiao, G. Pizzi, N. Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, no. 206, (2023).
Q. Chen, M. Di Giovannantonio, K. Eimre, J. Urgel, P. Ruffieux, C. Pignedoli, K. Müllen, R. Fasel, A. Narita, On‐Surface Interchain Coupling and Skeletal Rearrangement of Indenofluorene Polymers, Macromolecular Chemistry and Physics 224, (2023).
E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. Kühne, K. Lejaeghere, G. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. Müller, G. Petretto, C. Pickard, S. Poncé, G. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nature Reviews Physics 6, 45-58 (2023).
P. Rüßmann, M. Bahari, S. Blügel, B. Trauzettel, Interorbital Cooper pairing at finite energies in Rashba surface states, Physical Review Research 5, no. 043181, (2023).
Q. Yang, I. Surin, J. Geiger, H. Eliasson, M. Agrachev, V. Kondratenko, A. Zanina, F. Krumeich, G. Jeschke, R. Erni, E. Kondratenko, N. López, J. Pérez-Ramírez, Lattice-Stabilized Chromium Atoms on Ceria for N₂O Synthesis, ACS Catalysis 13, 15977-15990 (2023).
P. Si, A. Jayanth, O. Andreussi, Soft‐sphere continuum solvation models for nonaqueous solvents, Journal of Computational Chemistry 45, 719-737 (2023).
X. Wei, A. Jalil, P. Rüßmann, Y. Ando, D. Grützmacher, S. Blügel, J. Mayer, Atomic Diffusion-Induced Polarization and Superconductivity in Topological Insulator-Based Heterostructures, ACS Nano 18, 571-580 (2023).
G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO₃, Physical Review B 108, no. 235171, (2023).

Publications from 2022

M. Schmitt, T. Denneulin, A. Kovács, T. Saunderson, P. Rüßmann, A. Shahee, T. Scholz, A. Tavabi, M. Gradhand, P. Mavropoulos, B. Lotsch, R. Dunin-Borkowski, Y. Mokrousov, S. Blügel, M. Kläui, Skyrmionic spin structures in layered Fe5GeTe2 up to room temperature, Communications Physics 5, no. 254, (2022).
L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO3 by data-driven modeling, npj Computational Materials 8, no. 209, (2022).
V. Borisov, Q. Xu, N. Ntallis, R. Clulow, V. Shtender, J. Cedervall, M. Sahlberg, K. Wikfeldt, D. Thonig, M. Pereiro, A. Bergman, A. Delin, O. Eriksson, Tuning skyrmions in B20 compounds by 4d and 5d doping, Physical Review Materials 6, no. 084401, (2022).
T. Hsu, T. Pham, N. Keilbart, S. Weitzner, J. Chapman, P. Xiao, S. Qiu, X. Chen, B. Wood, Efficient and interpretable graph network representation for angle-dependent properties applied to optical spectroscopy, npj Computational Materials 8, no. 151, (2022).
W. Xu, K. Reuter, M. Andersen, Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation, Nature Computational Science 2, 443-450 (2022).
S. Vijay, G. Kastlunger, K. Chan, J. Nørskov, Limits to scaling relations between adsorption energies?, The Journal of Chemical Physics 156, (2022).
D. Marchand, W. Curtin, Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn, Physical Review Materials 6, no. 053803, (2022).
A. Lund, G. Manohara, A. Song, K. Jablonka, C. Ireland, L. Cheah, B. Smit, S. Garcia, J. Reimer, Characterization of Chemisorbed Species and Active Adsorption Sites in Mg–Al Mixed Metal Oxides for High-Temperature CO₂ Capture, Chemistry of Materials 34, 3893-3901 (2022).
D. Li, B. Zhu, D. Backes, L. Veiga, T. Lee, H. Wang, Q. He, P. Roy, J. Zhang, J. Shi, A. Chen, P. van Aken, Q. Jia, S. Dhesi, D. Scanlon, K. Zhang, W. Li, Manipulating the metal-to-insulator transition and magnetic properties in manganite thin films via epitaxial strain, Physical Review B 105, no. 165426, (2022).
M. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, C. Mariani, Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene, Nano Letters 22, 2971-2977 (2022).
H. Yang, N. Bansal, P. Rüßmann, M. Hoffmann, L. Zhang, D. Go, Q. Li, A. Haghighirad, K. Sen, S. Blügel, M. Le Tacon, Y. Mokrousov, W. Wulfhekel, Magnetic domain walls of the van der Waals material Fe₃GeTe₂, 2D Materials 9, 025022 (2022).
P. Rüßmann, S. Blügel, Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) surfaces, Physical Review B 105, no. 125143, (2022).
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, Microscopic picture of paraelectric perovskites from structural prototypes, Physical Review Research 4, no. L012042, (2022).
M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. Caldas, A. Ferretti, D. Varsano, Excitonic effects in graphene-like C₃n, Physical Review Materials 6, no. 034009, (2022).
H. Saßnick, C. Cocchi, Exploring cesium–tellurium phase space via high-throughput calculations beyond semi-local density-functional theory, The Journal of Chemical Physics 156, (2022).
Y. Wang, S. Kavanagh, I. Burgués-Ceballos, A. Walsh, D. Scanlon, G. Konstantatos, Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells, Nature Photonics 16, 235-241 (2022).
B. Zhu, D. Scanlon, Predicting Lithium Iron Oxysulfides for Battery Cathodes, ACS Applied Energy Materials 5, 575-584 (2022).

Publications from 2021

S. Vijay, H. Kristoffersen, Y. Katayama, Y. Shao-Horn, I. Chorkendorff, B. Seger, K. Chan, How to extract adsorption energies, adsorbate–adsorbate interaction parameters and saturation coverages from temperature programmed desorption experiments, Physical Chemistry Chemical Physics 23, 24396-24402 (2021).
R. Goodall, B. Zhu, J. MacManus‐Driscoll, A. Lee, Materials Informatics Reveals Unexplored Structure Space in Cuprate Superconductors, Advanced Functional Materials 31, (2021).
C. Cocchi, H. Saßnick, Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials, Micromachines 12, 1002 (2021).
A. Jain, D. Marchand, A. Glensk, M. Ceriotti, W. Curtin, Machine learning for metallurgy III: A neural network potential for Al-Mg-Si, Physical Review Materials 5, no. 053805, (2021).
T. Sohier, M. Gibertini, M. Verstraete, Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors, Physical Review Materials 5, no. 024004, (2021).

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 2024