Optical gap in herringbone and pi-stacked crystals of [1]benzothieno[3,2-b]benzothiophene and its brominated derivative
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Over the past decade, lead halide perovskites (LHPs) have received considerable attention thanks to their impressive optoelectronic properties. Today, LHP-based devices are one of the most efficient single-junction solar cells, with power-conversion effici ...
Molecular spectroscopy is an essential experimental technique in both fundamental physical sciences and applied research. For example, electronic spectroscopy, in which light induces a change in the electronic state of a molecule, is a powerful tool for st ...
Yacora on the Web (www.yacora.de ) is a web application providing access to collisional radiative models based on the flexible solver Yacora. The main application range is plasma diagnostics in low-pressure plasmas. Available online are three collisional r ...
Detachment, an important mechanism for reducing target heat deposition, is achieved through reductions in power, particle and momentum; which are induced through plasma-atom and plasma-molecule interactions. Experimental research in how those reactions pre ...
Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...
Plasma wind tunnel experiments have been performed simulating a Hayabusa reentry trajectory point at 78.8km altitude with a velocity of 11.7km/s corresponding to a local mass-specific enthalpy of 68.4MJ/kg and a stagnation pressure of 2.44kPa. Ablation-rad ...
American Institute of Aeronautics and Astronautics2017
Proteins and even small peptides play crucial role in almost any biological. Biological activity and functionality of these building blocks of life are determined not only by their primary structure, but also by their 3D orientation â secondary, tertiary ...
We present a fully-implicit electromagnetic Particle-In-Cell Monte Carlo collision code, called NINJA, written for the simulation of inductively coupled plasmas. NINJA employs a kinetic enslaved Jacobian-Free Newton Krylov method to solve self-consistently ...
A series of tris-heteroleptic iridium complexes of the form [Ir(CN-1)(CN-2)(acac)] combining 2-phenyl pyridine (ppy), 2-(2,4-difluorophenyl)pyridine (dFppy), 1-phenylpyrazole (ppz), and 1-(2,4-difluorophenyl)pyrazole (dFppz) as the CAN ligands have b ...
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...
