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Modeling the Ga/As binary system across temperatures and compositions from fi...
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid... -
Asymmetric azide‐alkyne Huisgen cycloaddition on chiral metal surfaces
The record contains the data supporting our recent findings on asymmetric azide-alkyne Huisgen cycloaddition on chiral metal surfaces: Achieving fundamental understanding of... -
Electron-phonon calculations using a wannier-based supercell approach: applic...
We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited... -
Importance of surface oxygen vacancies for ultrafast hot carrier relaxation a...
Cu2O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at... -
On-surface synthesis of non-benzenoid nanographenes by oxidative ring-closure...
In this record we provide data supporting our recent results discussed in the fabrication of non-benzenoid nanographenes. Nanographenes (NGs) have gained increasing attention... -
Rare-earth magnetic nitride perovskites
We propose perovskite nitrides with magnetic rare-earth metals as novel materials with a range of technological applications. These materials appear to be thermodynamically... -
Theory of twin strengthening in fcc high entropy alloys
Twinning in fcc High Entropy Alloys (HEAs) has been implicated as a possible mechanism for hardening that enables enhanced ductility. Here, a theory for the twinning stress is... -
Efficient Kr/Xe separation from triangular g-C3N4 nanopores: density-function...
Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 × 10^14... -
Even–odd conductance effect in graphene nanoribbons induced by edge functiona...
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of... -
Massive Dirac fermion behavior in a low bandgap graphene nanoribbon near a to...
Graphene nanoribbons (GNRs) have attracted much interest due to their largely modifiable electronic properties. Manifestation of these properties requires atomically precise... -
Structure determination of an amorphous drug through large-scale NMR predictions
Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous... -
Predicting hot-electron free energies from ground-state data
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation... -
Intrinsic fracture behavior of Mg–Y alloys
Pure magnesium (Mg) is an attractive metal for structural applications due to its low density, but also has low ductility and low fracture toughness. Dilute alloying of Mg with... -
Local kernel regression and neural network approaches to the conformational l...
The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of... -
Moiré Flat Bands in Twisted Double Bilayer Graphene
We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our... -
Time-resolved ARPES at LACUS: band structure and ultrafast electron dynamics ...
This record contains the first experimental results obtained at the time-resolved ARPES endstation developed at the Lausanne Centre for Ultrafast Science. The use of VUV... -
Pyrene-based metal organic frameworks
Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for... -
Prediction of phonon-mediated superconductivity with high critical temperatur...
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of... -
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made... -
Analytical models of short-range order in FCC and BCC alloys
A statistical-mechanics analysis is used to create analytic estimates for the short-range order (SRO) parameters in FCC and BCC solid solution alloys as a function of...