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Reversible dehalogenation in on-surface aryl-aryl coupling
The record contains the data to support the findings of our recent work on reversibility of the dehalogenation process in on-surface aryl-aryl coupling. In the emerging field of... -
Enlisting potential cathode materials for rechargeable Ca batteries.
The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical and... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady... -
Donor-acceptor-donor “hot exciton” triads for high reverse intersystem crossi...
Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high Reversed InterSystem Crossing (hRISC)... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical... -
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... -
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... -
Optimizing accuracy and efficacy in data-driven materials discovery for the s...
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of... -
Anti-symmetric Compton scattering in LiNiPO4: Towards a direct probe of the m...
We present a combined theoretical and experimental investigation of the anti-symmetric Compton profile in LiNiPO4 as a possible probe for magneto-electric toroidal moments.... -
How to extract adsorption energies, adsorbate-adsorbate interaction parameter...
We present a scheme to extract the adsorption energy, adsorbate interaction parameter and the saturation coverage from temperature programmed desorption (TPD) experiments. We... -
Radial spin texture of the Weyl fermions in chiral tellurium
Trigonal tellurium, a small-gap semiconductor with pronounced magneto-electric and magneto-optical responses, is among the simplest realizations of a chiral crystal. We have... -
Ab initio electron-phonon interactions in correlated electron systems
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and... -
Multicellularity of delicate topological insulators
Being Wannierizable is not the end of the story for topological insulators. We introduce a family of topological insulators that would be considered trivial in the paradigm set... -
Zeo-1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... -
Investigating finite-size effects in computer simulations of superionic mater...
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types,... -
Interplay between ferroelectricity and metallicity in BaTiO3
We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium... -
Revealing hidden magneto-electric multipoles using Compton scattering
Magneto-electric multipoles, which are odd under both space-inversion 𝓘 and time-reversal 𝓣 symmetries, are fundamental in understanding and characterizing magneto-electric... -
Optimizing the thermodynamics and kinetics of the triplet-pair dissociation i...
Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF)... -
Elucidating the structure-dependent selectivity towards methane and ethanol o...
Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this...