On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes
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We have investigated the infrared spectra of the quarter-filled charge-ordered insulators delta-(EDT-TTF-CONMe2)(2)X (X=AsF6, Br) along all three crystallographic directions in the temperature range from 300 to 10 K. DFT-assisted normal mode analysis of th ...
Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...
The optical gap of the organic semiconductor [1]benzothieno[3,2-b]benzothiophene and its 2,7-dibrominated analogue is measured in solution and in the crystalline state by means of UV-vis and emission spectroscopy. Bromination leads to a change in molecular ...
A detailed knowledge of the structures of the catalytic steps along the Kok-Joliot cycle of Photosystem II may help to understand the strategies adopted by this unique enzyme to achieve water oxidation. Vibrational spectroscopy has probed in the last decad ...
The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the co ...
The infrared absorption spectra of jennite, tobermorite 14 angstrom, anomalous tobermorite 11 angstrom, and normal tobermorite 11 angstrom are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized ...
We present a simple electron time of flight spectrometer for time resolved photoelectron spectroscopy of liquid samples using a vacuum ultraviolet (VUV) source produced by high-harmonic generation. The field free spectrometer coupled with the time-preservi ...
We use rotational excitation spectroscopy with a scanning tunneling microscope to investigate the rotational properties of molecular hydrogen and its isotopes physisorbed on the surfaces of graphene and hexagonal boron nitride (h-BN), grown on Ni(111), Ru( ...
We present here the design of a linear octupole ion trap, suitable for collisional cryogenic cooling and spectroscopy of large ions. The performance of this trap has been assessed using ultraviolet (UV) photofragmentation spectroscopy of protonated dipepti ...
In chemometrics, two very different classes of mathematical tools, self-modeling curve resolution and hard-modeling (first-principles) methods, have been developed to resolve pure component concentration profiles and spectra from mixture spectra recorded o ...