Now showing items 31-40 of 45
Nonadiabatic Transition State Theory: Application to Intersystem Crossings in the Active Sites of Metal-Sulfur Proteins
Nonadiabatic transition state theory (NA-TST) is a powerful tool to investigate the nonradiative transitions between electronic states with different spin multiplicities. The statistical nature of NA-TST provides an elegant ...
Ultraviolet ﬂuorescence of coelenteramide and coelenteramide-containing ﬂuorescent proteins. Experimental and theoretical study
Coelenteramide-containing ﬂuorescent proteins are products of bioluminescent reactions of marine coelenter- ates. They are called ‘discharged photoproteins’. Their light-induced ﬂuorescence spectra are variable, ...
Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry
First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential ...
Buckminsterfullerene's movability on the Fe(001) surface
Organic-based spintronics is one of the most fast-developing ﬁelds in nanoelectronics. Buckmin- sterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned ...
Characterization of LSMO/C60 spinterface by ﬁrst-principle calculations
Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density func- tional theory. Co-existence of many different conﬁgurations was shown, and probabilities of their appearance were estimated. ...
Hard X-ray photoelectron and X-ray absorption spectroscopy characterization of oxidized surfaces of iron sulfides
Hard X-ray photoelectron spectroscopy (HAXPES) using an excitation energy range of 2 keV to 6 keV in combination with Fe K- and S K-edge XANES, measured simultaneously in total electron (TEY) and partial fluorescence yield ...