Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud

G. Pizzi

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–24 DOI: 10.1007/978-3-319-42913-7_64-1

Materials Informatics: Overview

N. Marzari

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2019), 1–7 DOI: 10.1007/978-3-319-42913-7_92-1

CP2K: An Electronic Structure and Molecular Dynamics Software Package I. Quickstep: Efficient and Accurate Electronic Structure Calculations

T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, and J. Hutter

Improved understanding of metal–graphene contacts

F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, and D. Esseni

Microelectronic Engineering 216, 111035 (2019) DOI: 10.1016/j.mee.2019.111035

DFT study of graphene doping due to metal contacts

P. Khakbaz , F. Driussi , A. Gambi , P. Giannozzi , S. Venica, D. Esseni, A. Gahoi, S. Kataria, and M.C. Lemme

International Conference on Simulation of Semiconductor Processes and Devices - SISPAD (2019) DOI: 10.1109/SISPAD.2019.8870456

Designing a bioremediator: mechanistic models guide cellular and molecular specialization

M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese, and B. Momeni

Science Direct, Volume 62, 98-105 (2020) DOI: 10.1016/j.copbio.2019.09.006

Open Science Platform for Materials Science: AiiDA and the Materials Cloud

invited talk by G. Pizzi

Open Science Days 2019 (2019)

Hybrid quantum anomalous Hall effect at graphene-oxide interfaces

Z. Zanolli, C. Niu, G. Bihlmayer, Y. Mokrousov, P. Mavropoulos, M. J. Verstraete, and S. Blügel
Phys. Rev. B 98, 155404 (2018) DOI: 10.1103/PhysRevB.00.005400, 5/10/2018

Insights from Optimized Codes on Cineca’s Marconi

interview by C. Cavazzoni and A. Ferretti 

HPC Wire 15/02/2019

Transferable Machine-Learning Model of the Electron Density

A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, and M. Ceriotti

ACS Cent. Sci., 5 (1), 57–64 (2019) DOI: 10.1021/acscentsci.8b00551

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