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Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…
In this work we developed a method for simulating polar species in the dissipative particle dynamics (DPD) method. The main idea behind the method is to treat each bead as a dumb-bell, i.e. two sub-beads (the sub-beads can bear charges)…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
Because it is easily switched from insulator to metal either via chemical doping or electrical gating, silicon is at the core of modern information technology and remains a candidate platform for quantum computing. The metal-to-insulator…
We investigate the mobility of nanometer-size solutes in water in a uniform external electric field. General arguments are presented to show that a closed surface cutting a volume from a polar liquid will carry an effective non-zero surface…
We develop of a field-theoretic approach for the treatment of both the non-local and the non-linear response of structured liquid dielectrics. Our systems of interest are composed of dipolar solvent molecules and simple salt cations and…
In the classical model of atomic polarizability, atomic charges are displaced by an applied electric field, assuming the electron cloud remains spherically symmetric but with its center shifted from the nucleus, thereby inducing an electric…
Polarizable particle systems, including charged colloids, polarizable ions, biomolecular assemblies, and soft nanomaterials, can exhibit contact electrostatic interactions that depart strongly from Coulomb behavior when dielectric mismatch…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
We develop a model of interacting zwitterionic membranes with rotating surface dipoles immersed in a monovalent salt, and implement it in a field theoretic formalism. In the mean-field regime of monovalent salt, the electrostatic forces…
In nanophotonics, multipole framework has become an indispensable theoretical tool for analyzing subwavelength meta-atoms and their radiation properties. This work presents higher-order exact dynamic polarizability (alpha) tensors, which…
We propose and solve a simple model describing secondary structure formation in random hetero-polymers. It describes monomers with a combination of one-dimensional short-range interactions (representing steric forces and hydrogen bonds) and…
We study the direct incoherent energy transfer from an immobile excited donor molecule to acceptor molecules, which are all attached to polymer chains, randomly arranged in a viscous solvent. The decay forms are found explicitly, in terms…
Particle models for streamer ionization fronts contain correct electron energy distributions, runaway effects and single electron statistics. Conventional fluid models are computationally much more efficient for large particle numbers, but…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We analyze the magnetic dipole contribution to atom-surface dispersion forces. Unlike its electrical counterpart, it involves small transition frequencies that are comparable to thermal energy scales. A significant temperature dependence is…
Recently we have developed a robust, basis-space implementation of the iterated stockholder atoms (BS-ISA) approach for defining atoms in a molecule. This approach has been shown to yield rapidly convergent distributed multipole expansions…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
Membrane-metasurfaces, formed by periodic arrangements of holes in a dielectric layer, are gaining attention for their easier manufacturing via subtractive techniques, unnecessity of substrates, and access to resonant near-fields. Despite…
The development of high-performance multifunctional polymer-based electronic circuits is a major step towards future flexible electronics. Here, we demonstrate a tunable approach to fabricate such devices based on rationally designed…