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    About MAX

    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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    The software developed by MAX is made available to the whole community in open-source form. In this section you can find our main software output and how to obtain it.
     

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    MAX addresses the challenges of porting, scaling, and optimising material science application codes for the peta- and exascale platforms in order to deliver best code performance and improve users productivity on the upcoming architectures.

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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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    SCIENCE & MAX

    MAX codes enable about 3500 publications throughout the globe every year. A selection of the scientific papers produced by the community using the MAX flagship codes can be found in this area. “Highlights” contains the publications produced by MAX consortium members to develop and validate MAX codes towards the exascale (red frame) and a subset of the scientific works produced by the materials science community (gray frame). “Lists of publications” collects selected papers produced by the scientific community at large and using MAX flagship codes.

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May 5, 2021

Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation

H. Elgabarty, T. Kampfrath, D. J. Bonthuis, V. Balos, N. K. Kaliannan, P. Loche, R. R. Netz, M...


May 5, 2021

Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface

J. B. Le, Q. Y. Fan, J. Q. Li, and J. Cheng


May 5, 2021

Lone Pair Rotational Dynamics in Solids

R. C. Remsing and M. L. Klein


May 5, 2021

How Can Protons Migrate in Extremely Compressed Liquid Water?

S. Imoto and D. Marx


May 5, 2021

Thin-film composite membrane breaking the trade-off between conductivity and selectivity for a flow battery

Q. Dai, Z. Q. Liu, L. Huang, C. Wang, Y. Y. Zhao, Q. Fu, A. M. Zheng, H. M. Zhang, and X. F. Li


May 5, 2021

Edge stabilization in reduced-dimensional perovskites

L. Quan, D. X. Ma, DY. B. Zhao, O. Voznyy, H. F. Yuan, E. Bladt, J. Pan, F. P. G. de Arquer, R...


May 5, 2021

Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold

V. V. Welborn, W. T. Li, and T. Head-Gordon


May 5, 2021

Charge transfer as a ubiquitous mechanism in determining the negative charge at hydrophobic interfaces

E. Poli, K. H. Jong, and A. Hassanali


May 5, 2021

Van der Waals interfacial reconstruction in monolayer transition-metal dichalcogenides and gold heterojunctions

R. C. Luo, W. W. Xu, Y. Z. Zhang, Z. Q. Wang, X. D. Wang, Y. Gao, P. Liu, and M. W. Chen


May 5, 2021

Molecular elucidating of an unusual growth mechanism for polycyclic aromatic hydrocarbons in confined space

N. Wang, Y. C. Zhi, Y. X. Wei, W. N. Zhang, Z. Q. Liu, J. D. Huang, T. T. Sun, S. T. Xu, S. F. Lin...


May 5, 2021

Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions

A. Riss, M. Richter, MA. P. Paz, X. Y. Wang, R. Raju, Y. Q. He, J. Ducke, E. Corral, M. Wuttke, K...


May 5, 2021

Introducing the crystalline phase of dicalcium phosphate monohydrate

B. Q. Lu, T. Willhammar, B. B. Sun, N. Hedin, J. D. Gale, and D. Gebauer


May 5, 2021

Structure and chemistry of graphene oxide in liquid water from first principles

F. Mouhat, Fì. X. Coudert, and M. L. Bocquet


May 5, 2021

Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory

E. Garlatti, L. Tesi, A. Lunghi, M. Atzori, D. J. Voneshen, P. Santini, S. Sanvito, T. Guidi, R...


May 5, 2021

Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding

J. Lawrence, G. C. Sosso, L. Dordevic, H. Pinfold, D. Bonifazi, and G. Costantini


May 5, 2021

Ab initio phase diagram and nucleation of gallium

H. Y. Niu, L. Bonati, P. M. Piaggi, and M. Parrinello


May 4, 2021

Spherical trihedral metallo-borospherenes

T. T. Chen, W. L. Li, W. J. Chen, X. H. Yu, X. R. Dong, J. Li, and L. S. Wang


May 4, 2021

Charge transport in semiconductors assembled from nanocrystal quantum dots

N. Yazdani, S. Andermatt, M. Yarema, V. Farto, M. H. Bani-Hashemian, S. Volk, W. M. M. Lin, O...


May 4, 2021

Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks

P. Tholen, C. A. Peeples, R. Schaper, C. Bayraktar, T. S. Erkal, M. M. Ayhan, B. Cosut, J. Beckmann...


May 4, 2021

The dynamics of overlayer formation on catalyst nanoparticles and strong metal-support interaction

A. Beck, X. Huang, L. Artiglia, M. Zabilskiy, X. Wang, P. Rzepka, D. Palagin, M. G. Willinger, and...


May 4, 2021

Chelating-agent-assisted control of CsPbBr3 quantum well growth enables stable blue perovskite emitters

Y. K. Wang, D. X. Ma, F. L. Yuan, K. Singh, J. M. Pina, A. Johnston, Y. T. Dong, C. Zhou, B. Chen,...


May 4, 2021

Orthogonal colloidal quantum dot inks enable efficient multilayer optoelectronic devices

S. Lee, M. J. Choi, G. Sharma, M. Biondi, B. Chen, S. W. Baek, A. M. Najarian, M. Vafaie, J. Wicks...


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© Copyright 2019 – MaX - Materials design at the Exascale has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 824143. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.