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The authors present a method to calc. NMR chem. shielding tensors in condensed phases by a hybrid quantum mech./mol. mech. (QM/MM) approach. The authors propose a modification of the conventional QM/MM technique, adding a general repulsive potential to the ...
The interface between two immiscible electrolyte solutions (ITIES), or liquid|liquid interface, provides a defect-free junction for fundamental studies of adsorption phenomena, heterogeneous charge transfer reactions, and phase-formation processes. Recent ...
A review. The theor. modeling of chem. active transition metal (TM) centers is a notoriously difficult task. The metal-ligand interactions in these complexes are often highly directional and the concoction of suitable analytic interaction potentials can be ...
We present a fully Hamiltonian and computationally efficient scheme to include the electrostatic effects due to the classical environment in a Car-Parrinello mixed quantum mechanics/mol. mechanics (QM/MM) method. The polarization due to the MM atoms close ...
Using a series development of the integral solution, a formal backing of the presence of image sources in geometrical acoustics methods has been shown. Furthermore, the existence of "invisible" sources is suggested, especially in the vicinity of obtuse ang ...
This Ph.D. thesis is focused on the development of novel models for calculation of AC losses, current and magnetic field profiles in high-temperature superconductors (HTS). The thesis is concentrated on the modelling of Bi-2223 conductors at 77 K, which fo ...
We have fabricated nanometer-scate gold dipole antennas designed to be resonant at optical frequencies. On resonance, strong field enhancement in the antenna feed gap leads to white-light supercontinuum generation. The antenna length at resonance is consid ...
Technical education in classical fields like electrical engineering is confronted in western countries with on one side a high demand for engineers coming from industry and on the other side by the reduced interest from younger generation, whose interest i ...
The adsorption of ions at the interface between two immiscible electrolyte solutions (ITIES) is primarily controlled by the potential distribution across the interface, which in turn is influenced by the adsorption process. In the present paper, we simulat ...
Supercapacitors represent one of the newest innovations in the field of electrical energy storage, and will find their place in many applications where energy storage is needed, or can help to the smoothing of strong and short-time power solicitations of a ...
