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...

Measured single-photon zero-kinetic-energy pulsed field ionization ~ZEKE-PFI! photoelectron spectra of the sodium–water complex are presented and compared with the results of rotationally resolved ab initio calculations. The very nonatomiclike behavior of the photoionization of this Na~H2O! complex is essential in accounting for several significant features in these spectra. Agreement between t...