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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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    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 4, 2021

Vibron-assisted spin excitation in a magnetically anisotropic molecule

N. Bachellier, B. Verlhac, L. Garnier, J. Zaldivar, C. Rubio-Verdu,P. Abufager, M. Ormaza, D. J...


May 4, 2021

Machine learning accurate exchange and correlation functionals of the electronic density

S. Dick and M. Fernandez-Serra


May 4, 2021

Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy

V. Shukla, A. Grigoriev, and R. Ahuja


May 4, 2021

Edge induced band bending in van der Waals heterojunctions: A first principle study

Y. Ou, Z. Kang,Q. L. Liao, Z. Zhang, and Y. Zhang


May 4, 2021

Chevron-type graphene nanoribbons with a reduced energy band gap: Solution synthesis, scanning tunneling microscopy and electrical characterization

X. M. Liu, G. Li, A. Lipatov, T. Sun, M. M. Pour, N. R. Aluru, J. W. Lyding, and A. Sinitskii


May 4, 2021

Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences

L. O. Jones, M. A. Mosquera, G. C. Schatz, and M. A. Ratner


May 4, 2021

Cation Engineering in Two-Dimensional Ruddlesden-Popper Lead Iodide Perovskites with Mixed Large A-Site Cations in the Cages

Y. P. Fu, X. Y. Jiang, X. T. Li, B. Traore, I. Spanopoulos, C. Katan, J. Even, M. G. Kanatzidis,...


May 4, 2021

Three-Dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse

X. T. Li, Y. H. He, M. Kepenekian, P. J. Guo, W. J. Ke, J. Even, C. Katan, C. C. Stoumpos, R. D...


May 4, 2021

Single-Molecule Conductance through an Isoelectronic B-N Substituted Phenanthrene Junction

Z. H. Zhao, L. Wang, S. Li, W. D. Zhang, G. He, D. Wang, S. M. Hou, and L. J. Wan


May 4, 2021

Proton removal-induced positive and negative magnetoresistance in cobalt heme analogs

J. Zeng and K. Q. Chen


May 4, 2021

Black arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation

J. J. Mao and Y. Chen


May 4, 2021

Spin-dependent Seebeck effect, and spin-filtering and diode effects in magnetic boron-nitrogen nanotube heterojunctions

D. D. Wu, G. F. Du, and H. H. Fu


May 3, 2021

Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study

J. Q. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T. D. Kuehne, K. Ohno, Y. Kawazoe, and Y. Y. Liang


May 3, 2021

Electrical properties and spintronic application of carbon phosphide nanoribbons with edge functionalization

L. M. Cao, X. B. Li, Y. Li, and G. H. Zhou


May 3, 2021

Asymmetrically flexoelectric gating effect of Janus transition-metal dichalcogenides and their sensor applications

K. P. Dou, H. H. Ku, X. H. Wang, X. Y. Wang, H. Jin, G. P. Zhang, X. Q. Shi, and L. Z. Kou


May 3, 2021

Graphene hetero-multilayer on layered platinum mineral jacutingaite (Pt2HgSe3): van der Waals heterostructures with novel optoelectronic and thermoelectric performances

A. Bafekry, M.M. Obeid, C. V. Nguyen, M. Ghergherehchi, and M. B. Tagani


May 3, 2021

Engineering the hydrogen evolution reaction of transition metals: effect of Li ions

A: Guha, N. M. Kaley, J. Mondal, and T. N. Narayanan


May 3, 2021

Water-induced formation of an alkali-ion dimer in cryptomelane nanorods

S. B. Cheng, V. Sharma, A. S. Poyraz, L. J. Wu, X. Li, A. Marschilok, E. S. Takeuchi, K. J...


May 3, 2021

Tuning the thermoelectrical properties of anthracene-based self-assembled monolayers

A. Ismael, X. T. Wang, T. L. R. Bennett, L. A. Wilkinson, B. J. Robinson, N. J. Long, L. F. Cohen,...


May 3, 2021

A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet

A. Bafekry, C. Stampfl, M. Ghergherehchi, and S. F. Shayesteh


May 3, 2021

The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing

E. D. Martins, R. G. Amorim, G. T. Feliciano, R. H. Scheicher, and A. R. Rocha


May 3, 2021

Catalytic formation of narrow Nb nanowires inside carbon nanotubes

D. Liu and D. Tomanek


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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.