Microscopic picture of paraelectric perovskites from structural prototypes

Michele Kotiuga, Samed Halilov, Boris Kozinsky, Marco Fornari, Nicola Marzari, and Giovanni Pizzi

Phys. Rev. Research 4, L012042 (2022) DOI: https://doi.org/10.1103/PhysRevResearch.4.L012042
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Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann

Front. Mater. 9:851458 (2022) DOI: https://doi.org/10.3389/fmats.2022.851458
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Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

M. G. 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, and C. Mariani

Nano Lett. 2022, 22, 7, 2971–2977 DOI: https://doi.org/10.1021/acs.nanolett.2c00162
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Atomic-Scale Control of Electronic Structure and Ferromagnetic Insulating State in Perovskite Oxide Superlattices by Long-Range Tuning of BO(6)Octahedra

W.W. Li, B.N. Zhu, R.X. Zhu, Q. Wang, P. Lu, Y.W. Sun, C. Cafolla, Z.M. Qi, A.P. Chen, P. Gao, H.Y. Wang, Q. He, K.H.L. Zhang, and J.L. MacManus-Driscoll

ADVANCED FUNCTIONAL MATERIALS 30, 40 (2020) DOI: 10.1002/adfm.202001984
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A critical examination of compound stability predictions from machine-learned formation energies

C.J. Bartel, A. Trewartha, Q. Wang, A. Dunn, A. Jain, and Ceder

NPJ COMPUTATIONAL MATERIALS 6, 97 (2020) DOI: 10.1038/s41524-020-00362-y
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Computational framework for a systematic investigation of anionic redox process in Li-rich compounds

A.S. Tygesen, J.H. Chang, T. Vegge, and J.M. Garcia-Lastra

NPJ COMPUTATIONAL MATERIALS 6, 65 (2020) DOI: 10.1038/s41524-020-0335-4
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In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

K.S. Deeg, D.D. Borges, D. Ongari, N. Rampal, L. Talirz, A.V. Yakutovich, J.M. Huck, and B. Smit

ACS APPLIED MATERIALS & INTERFACES 12, 19, 21559–21568 (2020) DOI: 10.1021/acsami.0c01659
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Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary

Q. Sun, O. Groning, J. Overbeck, O. Braun, M.L. Perrin, G.B. Barin, M. El Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C.A. Pignedoli, M. Calame, R. Fasel, and P. Ruffieux

ADVANCED MATERIALS 32, 12 (2020) DOI: 10.1002/adma.201906054
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Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

I. Cucchi, A. Marrazzo, E. Cappelli, S. Ricco, F.Y. Bruno, S. Lisi, M. Hoesch, T.K. Kim, C. Cacho, C. Besnard, E. Giannini, N. Marzari, M. Gibertini, F. Baumberger, and A. Tamai

PHYSICAL REVIEW LETTERS 124, 106402 (2020) DOI: 10.1103/PhysRevLett.124.106402
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A Critical Review of Machine Learning of Energy Materials

C. Chen, Y.X. Zuo, W.K. Ye, X.G. Li, Z. Deng, and S.P. Ong

ADVANCED ENERGY MATERIALS 10, 8 (2020) DOI: 10.1002/aenm.201903242
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Automated in Silico Design of Homogeneous Catalysts

M. Foscato and V.R. Jensen

ACS CATALYSIS 10, 3, 2354–2377 (2020) DOI: 10.1021/acscatal.9b04952
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Topological frustration induces unconventional magnetism in a nanographene

S. Mishra, D. Beyer, K. Eimre, S. Kezilebieke, R. Berger, O. Gruening, C.A. Pignedoli, K. Muellen, P. Liljeroth, P. Ruffieux, X.L. Feng, and R. Fasel

NATURE NANOTECHNOLOGY 15, 22–28 (2020) DOI: 10.1038/s41565-019-0577-9
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