Photophysics and Photochemistry from First Principles
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The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...
Disordered oxides, such as vitreous silica (v-SiO2) and vitreous germania, (v-GeO2) and chalcogenide glasses, such as vitreous germanium diselenide (v-GeSe2) are currently key materials in many technological fields, ranging from Si-based microelectronic to ...
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...
The conformation of circular DNA molecules of various lengths adsorbed in a 2D conformation on a mica surface is studied. The results confirm the conjecture that the critical exponent ν is topologically invariant and equal to the self-avoiding walk value ( ...
We present a combined experimental and theoretical study of the CO2 interaction with the Ni(110) surface. Photoelectron spectroscopy, temperature-programmed desorption, and high-resolution electron energy loss spectroscopy measurements are performed at dif ...
D. functional theory methods in combination with vibrational spectroscopy are used to investigate possible variants of mol. structure of the ion pairs of several imidazolium-based ionic liqs. (ILs). Multiple stable structures are detd. with the anion posit ...
Absorption spectra of silane in the region of the first overtone of the Si-H stretch vibration have been recorded in a seeded supersonic jet expansion by cavity ring-down spectroscopy as well as in a static gas cell at room temperature by photoacoustic spe ...
During the last decades, weakly coordinating anions (WCAs) have become a field of great interest both in basic and applied chemistry, as – if compared to "normal" classical anions like Cl- or SO42- – they have a lot of unique and unusual properties, such a ...
Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...
