Related papers: Accurate transferable polarization model derived f…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
A potential function is presented for describing a system of flexible H$_2$O molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the…
We present an extension to the Poisson-Boltzmann model where the dipolar features of solvent molecules are taken explicitly into account. The formulation is derived at mean-field level and can be extended to any order in a systematic…
Quite recently I have proposed a nonperturbative dynamical effective field model (DEFM) to quantitatively describe the dynamics of interacting ferrofluids. Its predictions compare very well with the results from simulations. In this paper I…
We develop a new quantitative molecular theory of liquid-phase dipolar polymer gels. We model monomer units of the polymer network as a couple of charged sites separated by a fluctuating distance. For the first time, within the random phase…
The rate of energy transfer in donor-acceptor systems can be manipulated via the common interaction with the confined electromagnetic modes of a micro-cavity. We analyze the competition between the near-field short range dipole-dipole…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
A mean-field monomer-dimer model which includes an attractive interaction among both monomers and dimers is introduced and its exact solution rigorously derived. The Heilmann-Lieb method for the pure hard-core interacting case is used to…
This theoretical study, deals with the effect of bi-particle interaction on the surface plasmon resonance (SPR) in a dimer which includes two identical metal nanoparticles (NPs). Considering the dipole-dipole interaction in a Drude-like…
This study considers electronic transitions within donor-acceptor complexes dissolved in media with macroscopic polarization. The change of the polarizability of the donor-acceptor complex in the course of electronic transition couples to…
Recent theoretical studies show that nanoscale contact on dielectric substrates can induce flexoelectric polarization large enough to drive electron transfer. This has been supported by experimental evidence, indicating that contact…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
I did off-lattice 3D Monte Carlo simulations for polymer translocation through a narrow pore at low external field, trying to be as close to a direct approach as possible. The process was found non equilibrium globally, but dynamics of the…
Experimental systems with power-law interactions have recently garnered interest as promising platforms for quantum information processing. Such systems are capable of spreading entanglement superballistically and achieving an asymptotic…
In this thesis, we develop a simple model potential for polar molecules that effectively and accurately represents the thermodynamics of dilute gases. This potential models dipolar interactions, with a nonpolar spherical component, as seen…
We present an explicit analytic calculation of the energy-level shift of an atom in front of a non-dispersive and non-dissipative dielectric slab. We work with the fully quantized electromagnetic field, taking retardation into account. We…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
We present a continuum level analytical model of a droplet of active contractile fluid consisting of filaments and motors. We calculate the steady state flows that result from a splayed polarisation of the filaments. We account for the…
For a molecule, the two-center interference and the molecular scattering phase of the electron are important for almost all the processes that may occur in a laser field. In this study, we investigate their effects in the transfer of linear…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…