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    MAX (MAterials design at the eXascale) is a European Centre of Excellence which enables materials modelling, simulations, discovery and design at the frontiers of the current and future High Performance Computing (HPC), High Throughput Computing (HTC) and data analytics technologies.

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    MAX is committed in supporting data stewardship by adhering to the FAIR-sharing principles. High-quality data is provided both in the format of curated scientific results and raw data, focusing on the tracking of provenance to ensure the full reproducibility of results.

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June 3, 2020

Plasma-Treated Ultrathin Ternary FePSe3 Nanosheets as a Bifunctional Electrocatalyst for Efficient Zinc-Air Batteries

Y.A. Hao, A.J. Huang, S.L. Han, H.J. Huang, J.N. Song, X.L. Sun, Z.G. Wang, L.L. Li, F. Hu, J.J...


June 1, 2020

Andrea Marini

Andrea Marini is the coordinator of the ab-initio Yambo project, head of the Division of Ultrafast...


June 1, 2020

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase

S. Ossicini, I.Marri, M. Amato, M. Palummo, E. Canadell, and R. Rurali


June 1, 2020

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase

Silicon nanocrystals and nanowires have been extensively studied because of their novel properties...


June 1, 2020

Biomimetic micro cell cathode for high performance lithium-sulfur batteries

S.Y. Zhou, J.Y. Hu, S.G. Liu, J.X. Lin, J. Cheng, T. Mei, X.B. Wang, H.G. Liao, L. Huang, and S.G...


June 1, 2020

Ultrastable Sodium-Sulfur Batteries without Polysulfides Formation Using Slit Ultramicropore Carbon Carrier

Q.B. Guo, S. Li, X.J. Liu, H.C. Lu, X.Q. Chang, H.S. Zhang, X.H. Zhu, Q.Y. Xia, C.L. Yan, and H. Xia


May 29, 2020

Cross-plane transport in a single-molecule two-dimensional van der Waals heterojunction

Two-dimensional van der Waals heterojunctions (2D-vdWHs) stacked from atomically thick 2D materials...


May 29, 2020

Control of zeolite pore interior for chemoselective alkyne/olefin separations

Y. C. Chai, X. Han, W.Y. Li, S.S. Liu, S.K. Yao, C. Wang, W. Shi, I. Da-Silva, P. Manuel, Y.Q...


May 29, 2020

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


May 28, 2020

AiiDA Webinar - Highlights and Takeaways

Last 27th of May, the second webinar of the M A X series on Flagship codes entitled “ Managing,...


May 28, 2020

Daniele Varsano

Daniele Varsano obtained the PhD title in 2006 from University of Basque Country (Spain), then he...


May 28, 2020

Newly-engineered Materials Cloud Archive unveiled

We would like to announce the launch of a newly engineered Materials Cloud Archive , now powered by...


May 27, 2020

Cross-plane transport in a single-molecule two-dimensional van der Waals heterojunction

S.Q. Zhao, Q.Q. Wu, J.C. Pi, J.Y. Liu,J.T. Zheng, S.J. Hou, J.Y. Wei, R.H. Li, H. Sadeghi, Y. Yang...


May 26, 2020

Andrea Ferretti

Andrea Ferretti is a developer of scientific software (Yambo and Quantum ESPRESSO) and author of 50...


May 26, 2020

Maurizia Palummo

Maurizia Palummo is Associate professor of Theoretical Condensed Matter Physics at the University...


May 26, 2020

Myrta Grüning

Myrta Grüning , Senior Lecturer at the Queen’s University Belfast, is one of the developer of the...


May 26, 2020

MaX Webinar on Yambo code

On 16 June 2020 at 3 PM CEST, the third webinar of a series presenting the most recent developments of the MAX flagship codes entitled " Quasiparticle Band Structures and Excitons in Novel Materials using the Yambo Code " will be held featuring the Yambo code.


May 26, 2020

Quasiparticle Band Structures and Excitons in Novel Materials using the Yambo Code

Thank you for joining us on our webinar on " Quasiparticle Band Structures and Excitons in Novel...


May 25, 2020

MaX Webinars

MaX is organizing a series of webinars presenting the most recent developments of the MaX flagship...


May 25, 2020

On the van der Waals Epitaxy of Homo-/Heterostructures of Transition Metal Dichalcogenides

W. Mortelmans, A.N. Mehta, Y. Balaji, S. Sergeant, R. Meng, M. Houssa, S. De Gendt, M. Heyns, and C...


May 22, 2020

Nicola Spallanzani


May 20, 2020

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D.N. Dirin, O. Nazarenko, R. De Gennaro, G...


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MaX - Materials design at the Exascale has received funding from the European High Performance Computing Joint Undertaking and Participating Countries in Project (Czechia, France, Germany, Italy, Slovenia and Spain) under grant agreement no. 101093374.

Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European High Performance Computing Joint Undertaking. Neither the European Union nor the granting authority can be held responsible for them.

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