Evidence from thermodynamic measurements for a singlet crystal-field ground state in pyrochlore Tb2Sn2O7 and Tb2Ti2O7

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More attention has been paid to integrating existing knowledge with data to understand the complex mechanical behaviour of geomaterials, but it incurs scepticism and criticism on its generalizability and robustness. Moreover, a common mistake in current da ...

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increas ...

Lanthanide atoms show long magnetic lifetimes because of their strongly localized 4f electrons, but electrical control of their spins has been difficult because of their closed valence shell configurations. We achieved electron spin resonance of individual ...

The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...

We investigate and characterise phase transitions driven by thermal fluctuations out of ordered phases into disordered ones on a series of two-dimensional models. We rely on tensor networks algorithms that approximate directly the partition function in the ...

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

Energy piles represent an innovative technology that can help provide sustainable geothermal heating or cooling energy for thermal conditioning purposes. In hot-dominated climates, the interest is to inject heat in the ground and extract energy for space-c ...

We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

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 ...

X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes o ...

We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...

We combine spin-polarized scanning tunneling microscopy with quantum master equation analysis to investigate the spin dynamics of the single atom magnet Dy on graphene/Ir(111). By performing reading and writing experiments, we show that the strongly spin p ...

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

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 ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

A new electrically driven gas booster is described as an alternative to the classical air-driven gas boosters known for their poor energetic efficiency. These boosters are used in small scale Hydrogen storage facilities and in refueling stations for Hydrog ...

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

Current thermal comfort models used in practice do not consider physiological and psychological differences of people. With this respect, human thermo-physiology models (HTPM) are useful tools to assess human thermal comfort at local and overall levels of ...

Evidence from thermodynamic measurements for a singlet crystal-field ground state in pyrochlore Tb2Sn2O7 and Tb2Ti2O7

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t-PiNet: A thermodynamics-informed hierarchical learning for discovering constitutive relations of geomaterials

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Direct Electrical Access to the Spin Manifolds of Individual Lanthanide Atoms

Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

Thermal melting in 2D classical and quantum systems: a tensor network study

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Performance of energy piles foundation in hot-dominated climate: A case study in Dubai

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

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

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

Valence Orbitals Driving the Spin Dynamics in a Rare-Earth Single-Atom Magnet

Many-body physics with strongly interacting fermions coupled to light

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Increasing the Energy Efficiency of Gas Boosters for Hydrogen Storage and for Refueling Stations

First-Principles Thermodynamics of CsSnI3

Validation of human thermo-physiology models for personalized predictions of thermal responses