相关论文: Polyhalogenated Molecules in the Polarizable Ellip…

Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…

Bismuth perovskites ABiO$_3$ (A = Sr, Ba) host a variety of peculiar phenomena including bond-disproportionated insulating phases and high-temperature superconductivity upon hole doping. While the mechanisms underlying these phenomena are…

The physics potential of an e+e- linear collider can be significantly enhanced if both the electron and positron beams are polarised. Low energy running at the Z-resonance or close to the W-pair threshold is particularly attractive with…

We numerically and analytically calculate the properties of the bipolaron in an extended Hubbard Holstein model, which has a longer range electron-phonon coupling like the Fr\" ohlich model. In the strong coupling regime, the effective mass…

Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…

We briefly review recent theoretical and simulation studies of charged colloidal dispersions in alternating electric fields (AC fields). The response of single colloid to an external field can be characterized by a complex polarizability,…

Development of spintronic and quantum computing devices increases demand for efficient, energy saving method of spin manipulation at molecular scale. Polyoxovanadate molecular magnets being susceptible to both electric and magnetic fields…

Recently, we have used, pulsar polarisation datasets, on circular polarisation degree & linear polarisation position angle, to relate with well established theories, on ellipticity parameter and linear polarisation position angles, accrued…

A model for ionization and recombination collisions in a multifluid plasma is formulated using the framework introduced in previous work [{Phys. Plasmas} \textbf{22}, 093512 (2015)]. The exchange source terms for density, momentum and…

Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking into account of the…

The interaction between two co-propagating electromagnetic pulses in a magnetized plasma is considered, from first principles, relying on a fluid-Maxwell model. Two circularly polarized wavepackets by same group velocities are considered,…

Hydrogen bonds are a common feature in protein folding and aggregation. Due to their chemical peculiarities in terms of strength and directionality, a particular attention must be paid to the definition of the hydrogen bond potential…

We investigate the anisotropic hybrid plasmon-SO phonon dispersion relations in monolayer and double-layer phosphorene systems located on the polar substrates, such as SiO2, h-BN and Al2O3. We calculate these hybrid modes with using the…

Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…

We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…

We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect-ratio and packing fraction . We compare the molecular orientational-dependent structure factors…

The ground-state electron density of a polaron bound to a Coulomb potential in a homogeneous magnetic field--the transverse coordinates integrated out--converges pointwise and weakly in the strong magnetic field limit to the square of a…

Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…

Polarizable force fields are gradually becoming a common choice for ionic soft matter, in particular for molecular dynamics (MD) simulations of ionic liquids (ILs) and deep eutectic solvents (DESs). The CL&Pol force field introduced in 2019…

We report results from a molecular dynamics (MD) simulation on the conformations of a long flexible polyelectrolyte complexed to a charged sphere, \textit{both negatively charged}, in the presence of neutralizing counterions in the strong…