Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional
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Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
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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 ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an e ...
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Dimethylaminonitrene complexes of IMesM+ (IMes = 1,3-bis(2,4,6-trimethylphenyl)- imidazol-2-ylidene; M = Cu, Ag, Au) were prepared in the gas phase and structurally characterized by high-resolution infrared spectroscopy of the cold species, ion-molecule re ...