Publications associées à Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

Publications associées (31)

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Strong coupling between a microwave photon and a singlet-triplet qubit

Pasquale Scarlino

Combining superconducting resonators and quantum dots has triggered tremendous progress in quantum information, however, attempts at coupling a resonator to even charge parity spin qubits have resulted only in weak spin-photon coupling. Here, we integrate ...

Nature Portfolio2024

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Oleg Boyarkine, Andrei Zviagin

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Amer Chemical Soc2024

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Bruce Normand

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 ...

Amer Physical Soc2024

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Sylvain Alexandre Marie Sudan

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

EPFL2024

Pore size estimation in axon-mimicking microfibers with diffusion-relaxation MRI

Jean-Philippe Thiran, Erick Jorge Canales Rodriguez, Muhamed Barakovic, Marco Pizzolato

Purpose: This study aims to evaluate two distinct approaches for fiber radius estimation using diffusion-relaxation MRI data acquired in biomimetic microfiber phantoms that mimic hollow axons. The methods considered are the spherical mean power-law approac ...

Wiley2024

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

Functionalization of harmonic nanoparticles for drug release and multimodal imaging applications

Adrian Stefan Gheata

Cancer is among the leading causes of death worldwide, and as knowledge of the disease continues to grow there is an increasing interest towards precision medicine: more specifically towards the theranostics field, i.e the development of targeted molecular ...

EPFL2024

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

Ksenia Briling

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 ...

EPFL2024

Gaia's brightest very metal-poor (VMP) stars Metallicity catalogue of a thousand VMP stars from Gaia's radial velocity spectrometer spectra

Nicolas Lawrence Etienne Longeard

Context. Gaia DR3 has offered the scientific community a remarkable dataset of approximately one million spectra acquired with the radial velocity spectrometer (RVS) in the calcium II triplet region, which is well suited to identify very metal-poor (VMP) s ...

Edp Sciences S A2024

Terahertz emission from diamond nitrogen-vacancy centers

László Forró, Ferenc Simon

Coherent light sources emitting in the terahertz range are highly sought after for fundamental research and applications. Terahertz lasers rely on achieving population inversion. We demonstrate the generation of terahertz radiation using nitrogen-vacancy c ...

Amer Assoc Advancement Science2024

Re-design of EU DEMO with a low aspect ratio

Xabier Sarasola Martin

The design point that had been chosen for EU DEMO in 2016 is reviewed here and a modification is proposed with a lower aspect ratio. Previously the same aspect ratio, A, was chosen for EU DEMO as in major tokamak experiments including ITER (A = 3.1), and, ...

Elsevier2024

Technical note: Two-component electrical-conductivity-based hydrograph separation employing an exponential mixing model (EXPECT) provides reliable high-temporal-resolution young water fraction estimates in three small Swiss catchments

Jana Freiin von Freyberg

The young water fraction represents the portion of water molecules in a stream that have entered the catchment relatively recently, typically within 2-3 months. It can be reliably estimated in spatially heterogeneous and nonstationary catchments from the a ...

Copernicus Gesellschaft Mbh2024

A lunar reconnaissance drone for cooperative exploration and high-resolution mapping of extreme locations

Hippolyte Pierre Antoine Gustave Charles Rauch, David Rodriguez Martinez

An efficient characterization of scientifically significant locations is essential prior to the return of humans to the Moon. The highest resolution imagery acquired from orbit of south-polar shadowed regions and other relevant locations remains, at best, ...

Pergamon-Elsevier Science Ltd2024

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO4

Paola Caterina Forino, Ellen Fogh, Sofie Janas

We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...

Amer Physical Soc2024

Single-Photon Avalanche Diode Image Sensors for Harsh Radiation Environments

Ming-Lo Wu

The space industry has experienced substantial growth in recent years, leading to rapid advancements in space exploration and space-based technologies. Consequently, the study of electronics and sensor performance in extreme environments has become crucial ...

EPFL2024

Magnon-Assisted Magnetization Reversal of Ni81Fe19 Nanostripes on Y3Fe5O12 with Different Interfaces

Dirk Grundler, Andrea Mucchietto, Korbinian Baumgärtl

Magnetic bit writing by short-wave magnons without conversion to the electrical domain is expected to be a game-changer for in-memory computing architectures. Recently, the reversal of nanomagnets by propagating magnons was demonstrated. However, experimen ...

2024