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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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February 20, 2020

Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration

F. Lin, Y. Chen, L. Zhang, D.H. Mei, L. Kovarik, B. Sudduth, H.M. Wang, F. Gao, and Y. Wang


February 18, 2020

Integration of ESL modules into electronic-structure codes

Event: Integration of ESL modules into electronic-structure codes Where: CECAM-HQ-EPFL, Lausanne, Switzerland Who: Stefano De Gironcoli, Alberto garcia, Emilio Artacho What: Workshop When: 17-28 February 2020 More info, speakers and program are available here


February 17, 2020

Integration of ESL modules into electronic-structure codes

Event: Integration of ESL modules into electronic-structure codes Where: CECAM-HQ-EPFL, Lausanne,...


February 17, 2020

Hackathon: AiiDA plugins and workflows

Event: Hackathon: AiiDA plugins and workflows Where: CINECA (Bologna, IT) Who (in-charge): ICN2,...


February 12, 2020

Room Temperature Commensurate Charge Density Wave on Epitaxially Grown Bilayer 2H-Tantalum Sulfide on Hexagonal Boron Nitride

W. Fu, J.S. Qiao, X.X. Zhao, Y. Chen, D.Y. Fu, W. Yu, K. Leng, P. Song, Z. Chen, T. Yu, S.J...


February 11, 2020

Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary

Graphene nanoribbons (GNRs) have attracted much interest due to their largely modifiable electronic...


February 10, 2020

Metal-Organic Frameworks for the Adsorptive Removal of Gaseous Aliphatic Ketones

K. Vikrant, K.H. Kim, S. Kumar, and D.W. Boukhvalov


February 7, 2020

Polarization Screening Mechanisms at La0.7Sr0.3MnO3-PbTiO3 Interfaces

J.J.P. Peters, N.C. Bristowe, D. Rusu, G. Apachitei, R. Beanland, M. Alexe, and A.M. Sanchez


February 5, 2020

OPEN POSITION @ CNR IOM

A post-doctoral position in the field of electronic-structure software development is available at...


February 5, 2020

Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride

I. Errea, F. Belli, L. Monacelli, A. Sanna, T. Koretsune, T. Tadano, R. Bianco, M. Calandra, R...


February 4, 2020

High on/off Current Ratio in Dual in-Plane Gate Spin Transistor Based on the V-B Defect Hexagonal BN

H.L. Yu, X.F. Jiang, Y.J. Dong, Z.G. Shao, X.F. Yang, Y.M. Tao, and Y.S. Liu


January 31, 2020

What Changes on the Inverse Catalyst? Insights from CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics

Gold-supported ceria nanoparticles (CeO x /Au), constituting an inverse system with respect to the...


January 31, 2020

What Changes on the Inverse Catalyst? Insights from CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics

Y. Li, S.K. Li, M. Baumer, E.A. Ivanova-Shor, and L.V. Moskaleva


January 30, 2020

Summer of HPC 2020

PRACE Summmer of HPC 2020 application period is open! Applications open on 10 January until 26 February 2020 .


January 30, 2020

Band Depopulation of Graphene Nanoribbons Induced by Chemical Gating with Amino Groups

The electronic properties of graphene nanoribbons (GNRs) can be precisely tuned by chemical doping...


January 30, 2020

Band Depopulation of Graphene Nanoribbons Induced by Chemical Gating with Amino Groups

J.C. Li, P. Brandimarte, M. Vilas-Varela, N. Merino-Diez, C. Moreno, A. Mugarza, J.S. Mollejo, D...


January 29, 2020

MaX Meeting

PLEASE NOTE THAT THE MEETING WON'T BE HELD IN PERSON IN MODENA, BUT WE ARE REORGANIZING IT VIA...


January 27, 2020

Single-Atom Pt-N-3 Sites on the Stable Covalent Triazine Framework Nanosheets for Photocatalytic N-2 Fixation

The commercial Haber-Bosch process for NH 3 production not only requires large amounts of energy...


January 27, 2020

Single-Atom Pt-N-3 Sites on the Stable Covalent Triazine Framework Nanosheets for Photocatalytic N-2 Fixation

J. Li, P. Liu, Y.Z. Tang, H.L. Huang, H.Z. Cui, D.H. Mei, and C.L. Zhong


January 26, 2020

Probing the Magnetism of Topological End States in 5-Armchair Graphene Nanoribbons

We extensively characterize the electronic structure of ultranarrow graphene nanoribbons (GNRs)...


January 23, 2020

Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes

R.A. House, U. Maitra, M.A. Pérez-Osorio, J.G. Lozano, L. Jin, J.W. Somerville, L.C. Duda, A. Nag,...


January 23, 2020

Kinetic Control of Morphology and Composition in Ge/GeSn Core/Shell Nanowires

S. Assali, R. Bergamaschini, E. Scalise, M.A. Verheijen, M. Albani, A. Dijkstra, A. Li, S. Koelling...


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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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