Related papers: Accurate biomolecular simulations account for elec…
The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently,…
The cosmic microwave background polarization is rich of cosmological information complementary to those from temperature anisotropies. Linear polarization can be decomposed uniquely in two components of opposite parities, called E and B.…
Classical electrodynamics uses a dielectric constant to describe the polarization response of electromechanical systems to changes in an electric field. We generalize that description to include a wide variety of responses to changes in the…
Radiative corrections to electronic structure are characterized by perturbative expansions in $\alpha$ and $Z\alpha$, where $\alpha$ is the fine-structure constant and $Z$ is the nuclear charge. A formulation of the leading-order…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
Several cellular activities, such as directed cell migration, are coordinated by an intricate network of biochemical reactions which lead to a polarised state of the cell, in which cellular symmetry is broken, causing the cell to have a…
A nanocomposite film containing highly polarizable inclusions in a fluid background is explored when an external electric field is applied perpendicular to the planar film. For small electric fields, the induced dipole moments of the…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Quantum interference between multiple pathways in molecular photodissociation often results in angular momentum polarization of atomic products and this can give deep insight into fundamental physical processes. For dissociation of diatomic…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
Applying electric fields is an attractive way to control and manipulate single particles or molecules, e.g., in lab-on-a-chip devices. However, the response of nanosize objects in electrolyte solution to external fields is far from trivial.…
We present a theory to investigate electro-kinetic behavior, namely, electrorotation and dielectrophoresis under alternating current (AC) applied fields for a pair of touching inhomogeneous colloidal particles and biological cells. These…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
A detailed theoretical investigation of polarization effects in superdeformed nuclei is performed. In the pure harmonic oscillator potential it is shown that when one particle (or hole) with the mass single-particle quadrupole moment q_{nu}…
Oriented external electric fields are ubiquitous in chemistry; however, the effects of fields applied in different directions on molecular systems remain underexplored. A major challenge is that an applied field exerts a torque on a…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
Polarization effects are included exactly in a model for a quantum dot in close proximity to a planar interface. Efficient incorporation of this potential into the Schr\"{o}dinger equation is utilized to map out the influence of the image…
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the…
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…