Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase
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Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...
The geometric and electronic structure of two structurally similar metal organic networks grown on the Au(111) surface is investigated by scanning tunnelling microscopy (STM) and spectroscopy (STS) combined with density functional theory (DFT) calculations ...
Structural and electronic properties of the lambda-MnO2(001) surface are investigated applying density functional theory approach. The calculations show that all Mn ions at unreconstructed smooth surface preserve the +4 oxidation state observed in the bulk ...
Designing microstructure for damage tolerance requires a detailed understanding of how an advancing crack interacts with the microstructure (and sometimes modifies it locally) at multiple length scales. Advances in experimental techniques, such as the avai ...
Using low-temperature scanning tunneling spectroscopy at 5 and 50 K, we studied the linewidth of unoccupied quantum-well states in ultrathin Pb islands, grown on Si(111) on two different Pb/Si interfaces. A quantitative analysis of the differential conduct ...
Wurtzite GaN/AlN quantum dots (QDs) are studied by time-resolved photoluminescence. Careful measurements allow us to reach the regime of a single electron-hole pair per dot, evidenced by a monoexponential decay of the luminescence and a stop of the time-de ...
We present optical absorption and fluorescence spectra in the UV-visible range of size selected neutral Ag-n clusters (n = 1-9) in solid neon. Rich and detailed optical spectra are found with linewidths as small as 50 meV. These spectra are compared to tim ...
The electrophilic addition of benzeneselenyl chloride to the alkene moiety of 7-azabicyclo[2.2.1]hept-5en-2-yl derivatives has been studied. With camphanates 8 and 9 N-Boc-5-endo-chloro-6-exo-phenylseleno-7-azanorborn-2-yl camphanates 10 and 11 are obtaine ...
Starting from the quantum statistical master equation derived in [1] we show how the connection to the semi-classical Boltzmann equation (SCBE) can be established and how irreversibility is related to the problem of separability of quantum mechanics. Our p ...
The double-arom. character of selected monocyclic carbon, boron, and borocarbon rings is demonstrated by refined nucleus-independent chem. shift (NICS) analyses involving the contributions of individual canonical MOs and their out-of-plane NICS tensor comp ...