Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

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This dataset originates from the DCML corpus initiative and contains musicological research data. For more information, please refer to its documentation page https://dcmlab.github.io/debussy_piano Please cite this dataset as Laneve, S., Schaerf ...

Claude Debussy’s personal style is typically characterised as a departure from earlier diatonic tonality, including a greater variety of pitch-class materials organised in fragmented yet coherent compositions. Exploiting the music-theoretical interpretabil ...

We present a new setup for resonant inelastic hard x-ray scattering at the Bernina beamline of SwissFEL with energy, momentum, and temporal resolution. The compact R = 0.5 m Johann-type spectrometer can be equipped with up to three crystal analyzers and al ...

Chatter is a harmful self-excited vibration that commonly occurs during milling processes. Data -driven chatter detection and prediction is critical to achieve high surface quality and process efficiency. Most existing chatter detection approaches are base ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

A DFT+U-type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. Small, molecular test systems at the dissociated ...

It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Prismatic slip in magnesium at temperatures T

We introduce and derive the Fourier -enhanced 3D electrostatic field solver of the gyrokinetic full -f PIC code PICLS. The solver makes use of a Fourier representation in one periodic direction of the domain to make the solving of the system easily paralle ...

A combination of the results of several searches for the electroweak production of the supersymmetric partners of standard model bosons, and of charged leptons, is presented. All searches use proton-proton collision data at root s = 13 TeV recorded with th ...

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

The Schottky monitors of the Large Hadron Collider (LHC) can be used for non-invasive beam diagnostics to estimate various bunch characteristics, such as tune, chromaticity, bunch profile or synchrotron frequency distribution. However, collective effects, ...

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 ...

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 ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

Disentangling electronic and thermal effects in photoexcited perovskite materials is crucial for photovoltaic and optoelectronic applications but remains a challenge due to their intertwined nature in both the time and energy domains. In this study, we emp ...

Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

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Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

The Claude Debussy Solo Piano Corpus

The diachronic development of Debussy’s musical style: a corpus study with Discrete Fourier Transform

A setup for hard x-ray time-resolved resonant inelastic x-ray scattering at SwissFEL

Exploring the effectiveness of using internal CNC system signals for chatter detection in milling process

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

DFT plus U-type functional derived to explicitly address the flat plane condition

The convexity condition of density-functional theory

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

A low-temperature prismatic slip instability in Mg understood using machine learning potentials

Verification of the Fourier-enhanced 3D finite element Poisson solver of the gyrokinetic full-f code PICLS

Combined search for electroweak production of winos, binos, higgsinos, and sleptons in proton-proton collisions at √s=13 TeV

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

A recipe for cracking the quantum scaling limit with machine learned electron densities

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Disentangling Thermal from Electronic Contributions in the Spectral Response of Photoexcited Perovskite Materials