Related papers: Accurate biomolecular simulations account for elec…
We outline a general formalism for treating vacuum polarization phenomena within an effective field expansion. The coupling between source charges and virtual fields is examined from the perspectives of electrostatic potentials, induced…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
We consider emission of a photon by an electron in the field of a strong laser wave. Polarization effects in this process are important for a number of physical problems. A probability of this process for circularly or linearly polarized…
The properties of molecule-optical elements such as lenses or prisms based on the interaction of molecules with optical fields depend in a crucial way on the molecular quantum state and its alignment created by the optical field. However,…
New polarization potentials have been determined based on: 1) the latest photo-neutron cross section evaluation and a missing factor of two in previous work, and 2) the mass dependency of the symmetry energy, $a_{sym}(A)$. The magnitude of…
Although ligand-binding sites in many proteins contain a high number density of charged side chains that can polarize small organic molecules and influence binding, the magnitude of this effect has not been studied in many systems. Here, we…
A cell is polarised when it has developed a main axis of organisation through the reorganisation of its cytosqueleton and its intracellular organelles. Polarisation can occur spontaneously or be triggered by external signals, like gradients…
Electrostatic correlations play an important role in physics, chemistry and biology. In plasmas they lead to thermodynamic instability similar to the liquid-gas phase transition of simple molecular fluids. For charged colloidal suspensions…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
We consider collisions of electric and magnetic polar molecules, taking the OH radical as an example, subject to combined electric and magnetic static fields. We show that the relative orientation of the fields has an important effect on…
Polyelectrolytes under confinement are crucial for energy storage and for understanding biomolecular functions. Using molecular dynamics simulations, we analyze a polyelectrolyte solution confined between two oppositely charged planar…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Future high-energy $\textrm{e}^+\textrm{e}^-$ colliders will provide some of the most precise tests of the Standard Model. Statistical uncertainties on electroweak precision observables and triple gauge couplings are expected to improve by…
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,…
In a molecular semiconductor, the carrier is dressed with a polarization cloud that we treat as a quantum field of Frenkel excitons coupled to it. The consequences of the existence of this electronic polaron on the dynamics of an extra…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to…