February 16, 2021
Transition Metal Dichalcogenide monolayers investigated through Many-Body Perturbation Theory
Ultrathin layered 2D materials are next generation candidates for electronics and functional...
February 15, 2021
AiiDAlab, an intuitive infrastructure for computational workflows
Cloud services and platforms have revolutionized all the fields in which they have found...
February 15, 2021
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling...
February 12, 2021
How EU projects work on supercomputing applications to help contain the corona virus pandemic - MaX contribution
The Centres of Excellence in high-performance computing are working to improve supercomputing...
February 12, 2021
MaX CoE Workshop @EHPCSW21
The EuroHPC Summit Week (EHPCSW) 2021 will gather the main European HPC stakeholders from...
February 9, 2021
Optical Signatures of Defect Centres in Transition Metal Dichalcogenide Monolayers
P. M. M. C. de Melo, Z. Zanolli, and M. J. Verstraete
February 9, 2021
Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework
A. Schneemann, L.F. Wan, A.S. Lipton, Y.S. Liu, J.L. Snider, A.A. Baker, J.D. Sugar, C.D. Spataru,...
February 3, 2021
Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers
Even the best quality 2D materials have non‐negligible concentrations of vacancies and impurities...
January 29, 2021
Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide
The structures of the ion-pairs formed in aqueous NaOH and LiOH solutions are elucidated by...
January 28, 2021
Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
Vibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and...
January 18, 2021
Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure
C. Cardoso, G. Avvisati, P. Gargiani, M. Sbroscia, M. S. Jagadeesh, C. Mariani, D. A. Leon, D...
January 14, 2021
CNR Nano researchers investigate new graphene-iron interfaces
After more than 15 years of intense exploration, graphene, a prototypical bidimensional material,...
January 12, 2021
Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure
We investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between...
January 11, 2021
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows
A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D...
January 8, 2021
Interlayer Exciton Transport in MoSe2/WSe2 Heterostructures
A moiré superlattice formed by stacking two lattice mismatched transition metal dichalcogenide...
January 8, 2021
Conduction Band Control of Oxyhalides with a Triple-Fluorite Layer for Visible Light Photocatalysis
The discovery of building blocks offers new opportunities to develop and control properties of...
January 5, 2021
Bandgap Engineering of Graphene Nanoribbons by Control over Structural Distortion
Y. Hu, P. Xie, M. De Corato, A. Ruini, S. Zhao, F. Meggendorfer, L. Arnt Straas, L. Rondin, P...
January 5, 2021
Multiwavelength Raman spectroscopy of ultranarrow nanoribbons made by solution-mediated bottom-up approach
D. Rizzo, D. Prezzi, A. Ruini, V. Nagyte, A. Keerthi, A. Narita, U. Beser, F. Xu, Y. Mai, X. Feng,...
January 5, 2021
Wannier90 as a community code: new features and applications
G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C...
January 5, 2021
Gauge optimization of time series for thermal-transport simulations
A. Marcolongo, L. Ercole, and S. Baroni
January 5, 2021
Real-space multiple scattering theory for superconductors with impurities
T. G. Saunderson, Z. Győrgypál, J. F. Annett, G. Csire, B. Újfalussy, and M. Gradhand
January 5, 2021
Oxidation states, Thouless' pumps, and anomalous transport in non-stoichiometric ionic conductors
P. Pegolo, F. Grasselli, and S. Baroni