Communication: Mean-field theory of water-water correlations in electrolyte solutions

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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 ...

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

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 ...

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 ...

The pyroresistive response of conductive polymer composites (CPCs) has attracted much interest because of its potential applications in many electronic devices requiring a significant responsiveness to changes in external physical parameters such as temper ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

X-rays have been observed in natural downward cloud-to-ground lightning for over 20 years and in rocket-triggered lightning for slightly less. In both cases, this energetic radiation has been detected during the stepped and dart leader phases of downward n ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

The Poisson-Nernst-Planck equations have been used to model species transport in electrochemical CO2 reduction, where the surface charge boundary condition accounts for the potential drop across the Stern layer. A direct comparison of the published models ...

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

Polarimetric angle-resolved second-harmonic scattering (AR-SHS) is an all-optical tool enabling the study of unlabeled interfaces of nano-sized particles in an aqueous solution. As the second harmonic signal is modulated by interference between nonlinear c ...

Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...

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 ...

Fluorination of solvents, useful for non-aqueous lithium-based batteries, improves the electrochemical stability but decreases the ionic conductivity. Here, the authors report a targeted functionalization of an ether solvent to balance the electrolyte ioni ...

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...

The unique properties of water are critical for life. Water molecules have been reported to hydrate cations and anions asymmetrically in bulk water, being a key element in the balance of biochemical interactions. We show here that this behavior extends to ...

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 ...

Communication: Mean-field theory of water-water correlations in electrolyte solutions

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

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

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

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

Pyroresistive response of percolating conductive polymer composites

Efficient and insightful descriptors for representing molecular and material space

Direct observations of X-rays produced by upward positive lightning

Automated all-functionals infrared and Raman spectra

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

Surface Charge Boundary Condition Often Misused in CO2 Reduction Models

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Size dependence of second-harmonic scattering from nanoparticles: Disentangling surface and electrostatic contributions

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

Computational Studies for the Design of Metalloenzyme Mimics

Electrolyte engineering via ether solvent fluorination for developing stable non-aqueous lithium metal batteries

Universal machine learning for the response of atomistic systems to external fields

Effect of a temperature gradient on the screening properties of ionic fluids

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

Advancing first principle-based molecular dynamics of biological systems with machine learning