相关论文: Developing a Molecular Theory of Electromechanical…

A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…

We develop a recursive computational procedure to efficiently calculate the macroscopic dielectric function of multi-component metamaterials of arbitrary geometry and composition within the long wavelength approximation. Although the…

We study the molecular mode coupling theory for a liquid of diatomic molecules. The equations for the critical tensorial nonergodicity parameters ${\bf F}_{ll'}^m(q)$ and the critical amplitudes of the $\beta$ - relaxation ${\bf…

Molecular communication emerges as a promising communication paradigm for nanotechnology. However, solid mathematical foundations for information-theoretic analysis of molecular communication have not yet been built. In particular, no one…

The design of communication systems capable of processing and exchanging information through molecules and chemical processes is a rapidly growing interdisciplinary field, which holds the promise to revolutionize how we realize computing…

This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…

Micro emulsions (MEs) offer an exceptionally broad spectrum of applications covering sensing, electrosynthesis, supercapacitors and redox-flow batteries. Herein, we develop the theory for a sophisticated electrochemical characterizion of…

In this article, microscopic understanding of the surface tension are provided, which needs basic knowledge of thermodynamics, statistical mechanics as well as continuum mechanics. By introducing the intermolecular interaction potential and…

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…

The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…

When the sizes of photonic nanoparticles are much smaller than the excitation wavelength, their optical response can be efficiently described with a series of polarizability tensors. Here, we propose a universal method to extract the…

Investigations of molecular magnets are driven both by prospective applications in future storage technology or quantum computing as well as by fundamental questions. Nowadays numerical simulation techniques and computer capabilities make…

The usual approach to the development of new nonlinear dielectric materials focuses on the search for materials in which the components possess an inherently large nonlinear dielectric response. In contrast, based on thermodynamics, we have…

Cellular functions crucially depend on the precise execution of complex biochemical reactions taking place on the chromatin fiber in the tightly packed environment of the cell nucleus. Despite the availability of large data sets probing…

In current molecular communication (MC) systems, performing computational operations at the nanoscale remains challenging, restricting their applicability in complex scenarios such as adaptive biochemical control and advanced nanoscale…

The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…

The macroscopic behavior of the solution of a coupled system of partial differential equations arising in the modeling of reaction-diffusion processes in periodic porous media is analyzed. Our mathematical model can be used for studying…

In this work we introduce an effective approach to quantize the electromagnetic response of plasmonic metallic nanostructures. Their shape is arbitrary and they feature a realistic description of the frequency-dependent metal dielectric…

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…