July 10, 2020
Tuning Electrical Conductance in Bilayer MoS2 through Defect-Mediated Interlayer Chemical Bonding
L.L. Zhang, G. Wang, Y.B. Zhang, Z.P. Cao, Y. Wang, T.J. Cao, C. Wang, B. Cheng, W.Q. Zhang, X.G...
July 10, 2020
Simultaneous Evaluation of Reaction and Diffusion over Molecular Sieves for Shape-Selective Catalysis
J.F. Han, Z.Q. Liu, H. Li, J.W. Zhong, W.N. Zhang, J.D. Huang, A.M. Zheng, Y.X. Wei, and Z.M. Liu
July 10, 2020
A critical examination of compound stability predictions from machine-learned formation energies
C.J. Bartel, A. Trewartha, Q. Wang, A. Dunn, A. Jain, and Ceder
July 8, 2020
Services to the Industry
MaX develops personalised consultancy to industries for specific and targeted needs. The MaX expert...
July 8, 2020
Halide Pb-free Double–Perovskites: Ternary vs. Quaternary Stoichiometry
M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi
July 8, 2020
Halide Pb-free Double–Perovskites: Ternary vs. Quaternary Stoichiometry
In view of their applicability in optoelectronics, the authors review here the relevant structural...
July 8, 2020
Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application
We present the theory and the application of a first-principle transport model employing a basis...
July 7, 2020
AiiDA Virtual Tutorial
Due to the ongoing safety concerns related to the COVID-19 pandemic, the introductory tutorial to AiiDA from the 7th to the 10th of July 2020, originally planned to take place in Vilnius, will now be organised in a virtual format. Event: AiiDA Virtual Tutorial Who (in-charge): Giovanni Pizzi, EPFL What: School/Tutorial When: 7-10 July 2020 ONLINE/VIRTUAL EDITION
July 6, 2020
Symmetry Dictated Grain Boundary State in a Two-Dimensional Topological Insulator
Grain boundaries (GBs) are ubiquitous in solids and have been of central importance in...
July 6, 2020
Symmetry Dictated Grain Boundary State in a Two-Dimensional Topological Insulator
H.W. Kim, S.H. Kang, H.J. Kim, K. Chae, S. Cho, W. Ko, S. Jeon, S.H. Kang, H. Yang, S.W. Kim, S...
July 2, 2020
Siesta: Recent Developments and Applications
A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J...
July 1, 2020
Chemical gradients in human enamel crystallites
K.A. DeRocher, P.J.M. Smeets, B.H. Goodge, M.J. Zachman, P.V. Balachandran, L. Stegbauer, M.J...
June 30, 2020
European HPC Centre of Excellence at the heart of new materials discovery
Press Release 3 June 2020, Modena Italy, M A X (M A terials design at the eXascale) releases new...
June 30, 2020
Multi-Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic...
June 29, 2020
CP2K Webinar - Highlights and Insights
Last 24th of June, the 4th webinar of the MAX series on Flagship codes entitled “ HPC libraries for...
June 29, 2020
Chirality-induced relaxor properties in ferroelectric polymers
Y. Liu, B. Zhang, W.H. Xu, A. Haibibu, Z.B. Han, W.C. Lu, J. Bernholc, and Q. Wang
June 25, 2020
Job opportunity @ ICN2
The Theory and Simulation Group at ICN2 and the Electronic Structure of Materials' Lab at ICMAB, in...
June 24, 2020
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Routine applications of electronic structure theory to molecules and periodic systems need to...
June 23, 2020
Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath
G. Pizzi, A. Togo, and B. Kozinsky