July 16, 2020
Detecting Chirality in Two-Terminal Electronic Nanodevices
X. Yang, C.H. van der Wal, and B.J. van Wees
July 14, 2020
The CECAM electronic structure library and the modular software development paradigm
M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de...
July 14, 2020
Interstitial Lithium Doping in BiVO4 Thin Film Photoanode for Enhanced Solar Water Splitting Activity
C.Y. Zhou, Z. Sanders-Bellis, T.J. Smart, W.R. Zhang, L.H. Zhang, Y. Ping, and M.Z. Liu
July 13, 2020
The CECAM Electronic Structure Library and the modular software development paradigm
M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de...
July 13, 2020
The CECAM Electronic Structure Library and the modular software development paradigm
First-principles electronic structure calculations are now accessible to a very large community of...
July 13, 2020
Achieving Fast and Durable Lithium Storage through Amorphous FeP Nanoparticles Encapsulated in Ultrathin 3D P-Doped Porous Carbon Nanosheets
Conversion-type transition-metal phosphide anode materials with high theoretical capacity usually...
July 13, 2020
Achieving Fast and Durable Lithium Storage through Amorphous FeP Nanoparticles Encapsulated in Ultrathin 3D P-Doped Porous Carbon Nanosheets
Z.M. Zheng, H.H. Wu, H.D. Liu, Q.B. Zhang, X. He, S.C. Yu, V. Petrova, J. Feng, R. Kostecki, P. Liu...
July 12, 2020
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
The methanol-to-hydrocarbon process is known to proceed autocatalytically in H-ZSM-5 after an...
July 12, 2020
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
S.A.F. Nastase, P. Cnudde, L. Vanduyfhuys, K. De Wispelaere, V. Van Speybroeck, C.R.A. Catlow, and...
July 10, 2020
Tuning Electrical Conductance in Bilayer MoS2 through Defect-Mediated Interlayer Chemical Bonding
Interlayer interaction could substantially affect the electrical transport in transition metal...
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...