AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, and C. A. Pignedoli

Computational Materials Science 188, 110165 (2021) DOI:10.1016/j.commatsci.2020.110165

Optical Signatures of Defect Centres in Transition Metal Dichalcogenide Monolayers

P. M. M. C. de Melo, Z. Zanolli, and M. J. Verstraete

Advanced Quantum Technologies (2021) DOI:10.1002/qute.202000118

Narrowing of d bands of FeCo layers intercalated under graphene

D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti

Appl. Phys. Lett. 118, 121602 (2021) DOI: 10.1063/5.0047266

Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors

V. Smejkal, F. Libisch, A. Molina-Sanchez, L. Wirtz, and A. Marini

ACS Nano 15, 1, 1179–1185 (2021) DOI: 10.1021/acsnano.0c08173

Solution to the Modified Helmholtz Equation for Arbitrary Periodic Charge Densities

M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel

Front. Phys. (2021) DOI: 10.3389/fphy.2020.618142

A systematic approach to generating accurate neural network potentials: the case of carbon

Y. Shaidu, E. Kucukbenli, R. Lot, F. Pellegrini, E. Kaxiras, and S. de Gironcoli

npj Computational Materials 7, 52 (2021) DOI: 10.1038/s41524-021-00508-6

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

E. S. Penev, N. Marzari, and B. I. Yakobson

ACS Nano 2021, 15, 4, 5959–5976 (2021) DOI: 10.1021/acsnano.0c10504