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...
January 22, 2020
Synthesis of a Hybrid Nanostructure of ZnO-Decorated MoS2 by Atomic Layer Deposition
I.K. Oh, W.H. Kim, L. Zeng, J. Singh, D. Bae, A.J.M. Mackus, J.G. Song, S. Seo, B. Shong, H. Kim,...
January 20, 2020
Fatigue of graphene
T. Cui, S. Mukherjee, P.M. Sudeep, G. Colas, F. Najafi, J. Tam, P.M. Ajayan, C.V. Singh, Y. Sun,...
January 17, 2020
NEXT Automated in Silico Design of Homogeneous Catalysts
Catalyst discovery is increasingly relying on computational chemistry, and many of the...