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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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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


May 3, 2021

Hydrogen-dominated metal-free growth of graphitic-nitrogen doped graphene with n-type transport behaviors

J. Yang, W. Z. He, Q. Q. Jiang, Z. H. Chen, H.x. Ju, X. D. Xue, Z. P. Xu, P.A. Hu, and G. Yu


May 3, 2021

Electronic and magnetic properties of pentagonal nanoribbons

J. D. Correa, M. Pacheco, S. Bravo, and L. Chico


May 3, 2021

Role of knock-on in electron beam induced etching of diamond

M. Fronzi, J. Bishop, A. A. Martin, M. H. N. Assadi, B. Regan, C. Stampfl, I. Aharonovich, M. J...


May 3, 2021

Electronic and structural properties of tetragraphenes

F. M. de Vasconcelos, A. G. Souza, V. Meunier, and E. C. Girao


May 3, 2021

Oxygen intercalated graphene on SiC(0001): Multiphase SiOx layer formation and its influence on graphene electronic properties

I. Antoniazzi, T. Chagas, M. J. S. Matos, L. A. B. Marcal, E. A. Soares, M. S. C. Mazzoni, R. H...


May 3, 2021

Atomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-wave Infrared Photodetection

D. Saha, A. Varghese, and S. Lodha


May 3, 2021

DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N-Terminated Carbon Nanotube Electrodes

I. Djurisic, M. S. Drazic, A. Z. Tomovic, M. Spasenovic, Z. Sljivancanin, V. P. Jovanovic, and R...


May 3, 2021

First-Principles Investigation of the 1T-HfTe2 Nanosheet for Selective Gas Sensing

D. Chakraborty and P. Johari


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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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