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Recently, an extended version of magnetohydrodynamics that incorporates electron inertia, dubbed inertial magnetohydrodynamics, has been proposed. This model features a noncanonical Hamiltonian formulation with a number of conserved…
We investigate the role of nuclear motion and strong-field-induced electronic couplings during the double ionization of deuterated water using momentum-resolved coincidence spectroscopy. By examining the three-body dicationic dissociation…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In…
A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy…
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymorphs; a structural diversity that arises from a delicate…
We report Molecular Dynamics (MD) simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na+ concentrations, as in a biological cell. The nanopore is impermeable to water under equilibrium…
We study a two-level system coupled to two quantized electromagnetic modes within the Jaynes-Cummings framework. While the single-mode model is exactly solvable due to its conserved excitation number, yielding finite-dimensional invariant…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
Simulations of water near extended hydrophobic spherical solutes have revealed the presence of a region of depleted density and accompanying enhanced density fluctuations.The physical origin of both phenomena has remained somewhat obscure.…
In this paper we develop an analytical framework for the study of electrochemical impedance of mixed ionic and electronic conductors (MIEC). The framework is based on first-principles and it features the coupling of electrochemical…
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present formulation of linear response theory for such systems is…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
The hydrodynamic behavior of electron fluids in a certain range of temperatures and densities is well established in graphene and in 2D semiconductor heterostructures. The hydrodynamic regime is intrinsically based on electron-electron…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…
The venerable theory of electrokinetic phenomena rests on the hypothesis of a dilute solution of point-like ions near a weakly charged surface, whose potential relative to the bulk is of order the thermal voltage ($kT/e \approx 25$ mV at…
Atomic Force Microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity…
Multiscale finite element methods for 2D/1D problems have been studied in this work to demonstrate their excellent ability to solve real-world problems. These methods are much more efficient than conventional 3D finite element methods and…