The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...
Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...
Bound-states of particles are an interesting problem in quantum mechanics dating back to 1931 Bethe's solution of spin-1/2 Heisenberg chain. These exotic composite states are realized in quantum magnets and are detectable in inelastic neutron scattering (I ...
A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...
We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5d1 transition-metal double perovskite Cs2TaCl6 using a combination of computational and experimental techniques. Our heat ca ...
At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...
The continuous reduction of the structural size in nanotechnology slowed down over the last decade, approaching the natural limit of single atoms as building blocks of matter. Therefore, intensive research is directed toward exploring new frontiers, in par ...
Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...
The dynamics of the S = 3/2 kagome antiferromagnet chromium jarosite, KCr3(OD)(6)(SO4)(2), was studied using high-resolution neutron time-of-flight spectroscopy on a polycrystalline sample with a nearly stoichiometric magnetic lattice [2.8(2)% Cr vacancies ...
Random spin models play a key role in our understanding of disorder and complex many-body systems. Two all-to-all interacting, disordered models have now been realized using a cavity quantum electrodynamics platform. ...
Under magnetic fields, quantum magnets often undergo exotic phase transitions with various kinds of order. The discovery of a sequence of fractional magnetization plateaus in the Shastry-Sutherland compound SrCu2(BO3)(2) has played a central role in the hi ...
