Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning's cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the exc...

We study the ground-state structures and singlet- and triplet-excited states of the nucleic acid bases by applying the coupled cluster model CC2 in combination with a resolution-of-the-identity approximation for electron interaction integrals. Both basis set effects and the influence of dynamic electron correlation on the molecular structures are elucidated; the latter by comparing CC2 with Har...

Motivation Spectra of fMRI functional graph Spectra of functional graphs in neural models APPENDIX Motivation Motivation Eguiluz et al. graph-theoretical analyses of Brain networks Schreiber, Piekniewski spectral properties of large graphs and ANN aim: to investigate spectral properties of functional networks

The solution structure of a synthetic DNA mini-hairpin possessing a stilbenediether linker and three G:C base pairs has been obtained using (1)H NMR spectral data and constrained torsion angle molecular dynamics. Notable features of this structure include a compact hairpin loop having a short stilbene-guanine plane-to-plane distance and approximate B-DNA geometry for the three base pairs. Compa...

A detailed study of spin dynamics in a 6 nm Fe3O4 ferrofluid using a substantially improved selective excitation double Mossbauer (SEDM) experimental technique has led to the unambiguous separation of static disorder, collective excitations, and moment reversals. Superparamagnetic spin flips have been observed through the appearance of an additional line in the SEDM spectrum, defining the energ...

In the first known kinetic application of the technique, synchrotron Fe-Mössbauer spectroscopy was used to follow the rate of heterogeneous electron transfer between aqueous reagents and a solid phase containing Fe. The solid, a synthetic Fe-enriched Fe(III)-bearing pyroaurite-like phase having terephthalate (TA) in the interlayer [Mg3Fe(OH)8(TA)0.5 2H2O], was reduced by Na2S2O4 and then reoxid...

We report on high-temperature crystallographic structure, magnetic and physical properties of chemically B-site disordered lead-bismuth iron tungstate, (PFW)1?x(BFO)x (which can be written as Pb0.8Bi0.2Fe0.728W0.264O3 (0.8PFW–0.2BFO) for x = 0.2 Pb0.7Bi0.3Fe0.762W0.231O3 (0.7PFW–0.3BFO) 0.3) or PBFW), solid solutions through neutron diffraction (ND), magnetization, electron paramagnetic resonan...