Related papers: Polyhalogenated Molecules in the Polarizable Ellip…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
We consider a polaron model where molecular \emph{rotations} are important. Here, the usual hopping between neighboring sites is affected directly by the electron-phonon interaction via a {\em twist-dependent} hopping amplitude. This model…
The bound state in the system of three protons and an electron (pppe) under a homogeneous strong magnetic field where the protons are situated in the vertices of an equilateral triangle perpendicular to the magnetic field lines is found. It…
Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near the morphotropic phase boundary and under an electric field are simulated using an ab-initio based approach. Applying an electric field of [111] orientation to tetragonal PZT…
A light-matter hybrid quasiparticle, called a polariton, is formed when molecules are strongly coupled to an optical cavity. Recent experiments have shown that polariton chemistry can manipulate chemical reactions. Polariton chemistry is a…
Motivated by the gigantic nonlinear optical response in the halogen-bridged Ni-compounds, the underlying electronic states of the compounds are examined in the one-dimensional two-band Hubbard model, by studying the current-current…
Beam polarization at e+ e- linear colliders will be a powerful tool for high precision analyses. Often it is assumed that the full information from polarization effects is provided by polarization of the electron beam and no further…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Molecular self-assembly plays a very important role in various aspects of technology as well as in biological systems. Governed by the covalent, hydrogen or van der Waals interactions - self-assembly of alike molecules results in a large…
This work aims at providing a mathematical and numerical framework for the analysis on the effects of pulsed electric fields on biological media. Biological tissues and cell suspensions are described as having a heteregeneous permittivity…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
We have proposed an efficient parameterization method for a recent variant of the Gay-Berne potential for dissimilar and biaxial particles and demonstrated it for a set of small organic molecules. Compared to the previously proposed…
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…
The mesoscopic modeling of three polysiloxanes in solution is reported in this work, with the purpose of predicting their physicochemical properties as functions of the quality of the solvent, so that a judicious choice of polymer/solvent…
Ellipsometry is a powerful and well-established optical technique used in the characterisation of materials. It works by combining the components of elliptically polarized light in order to draw information about the optical system. We…
Conjugated polymers are experiencing a surge of renewed interest due to their promising applications in various organic electronic devices. These include organic light-emitting diodes (OLEDs), field-effect transistors (FETs), and organic…
The advent of back-scattered laser beams for electron-positron colliders will allow detailed studies of a large array of high energy photon-photon and photon-electron collision processes with polarized beams. These include tests of…
We investigate the structural properties of a two-dimensional system of ellipsoidal particles carrying a linear quadrupole moment in their center. These particles represent a simple model for a variety of uncharged, non-polar conjugated…
The nature of electrostatic interactions involving polyanions modulate the properties of both synthetic and biological macromolecules. Although intensely studied for decades the interplay of many length scales has prevented a complete…
We perform simulations to compute the effective potential between the centers-of-mass of two polymers with reversible bonds. We investigate the influence of the topology of the unbonded precursor (linear or ring) and the specific sequence…