The benzene and benzene dimer cations are studied using the equation-of-motion coupled-cluster model with single and double substitutions for ionized systems. The ten lowest electronic states of the dimer at t-shaped, sandwich, and displaced sandwich configurations are described and cataloged based on the character of the constituent fragment molecular orbitals. The character of the states, bon...

Time-resolved two-dimensional (2D) electronic spectra (ES) tracking the evolution of the excited state manifolds of the retinal chromophore have been simulated along the photoisomerization pathway in bovine rhodopsin, using a state-of-the-art hybrid QM/MM approach based on multiconfigurational methods. Simulations of broadband 2D spectra provide a useful picture of the overall detectable 2D sig...

An unexpected doubling in redox storage emerging from a new pincer ligand upon bis-ligation of iron(ii) is described. When tetrazine arms are present at the two ortho positions of pyridine, the resulting bis-tetrazinyl pyridine (btzp) pincer ligand displays a single one-electron reduction at ca. -0.85 V vs. Ag/AgCl. Complexation to iron, giving the cation Fe(btzp)2(2+), shows no oxidation but f...

We conducted an experiment to determine whether the rhythm with which imagined syllables are produced may be decoded from EEG recordings. High density EEG data were recorded for seven subjects while they produced in imagination one of two syllables in one of three different rhythms. We used a modified second-order blind identification (SOBI) algorithm to remove artefact signals and reduce data ...

The influence of the choice of the exchange-correlation functional (semilocal gradient corrected or hybrid functionals) on the electronic properties of metal-exchanged zeolites has been investigated for Cu- and Co-exchanged chabazite. The admixture of exact exchange in hybrid functionals increases the fundamental gap of purely siliceous chabazite, leading to better agreement with experiment and...

The electronic spectra of cold protonated aromatic amines: anilineH(+) C6H5-NH3(+), benzylamineH(+) C6H5-CH2-NH3(+) and phenylethylamineH(+) C6H5-(CH2)2-NH3(+) have been investigated experimentally in a large spectral domain and are compared to those of their hydroxyl homologues. In the low energy region, the electronic spectra are similar to their neutral analogues, which reveals the ππ* chara...

The Interferometric Monitor for Greenhouse Gases (IMG) operated aboard the polar-orbiting Advanced Earth Observing Satellite from October 1996 through June 1997. The IMG measured upwelling infrared radiance at fine spectral resolution. This paper identifies previously undocumented issues with IMG interferograms and describes procedures for correcting the majority of the affected data. In partic...

The existence and stability of travelling waves are typically investigated on unbounded domains even though the domains in experiments or numerical simulations are bounded. We are interested in the eeects that the truncation of the unbounded to a large but bounded domain has on the stability properties of a nonlinear wave. These eeects depend upon the boundary conditions that are imposed on the...

The crystallinity of epitaxial graphene (EG) grown on a Hexagonal-SiC substrate is found to be enhanced greatly by capping the substrate with a molybdenum plate (Mo-plate) during vacuum annealing. The crystallinity enhancement of EG layer grown with Mo-plate capping is confirmed by the significant change of measured Raman spectra, compared to the spectra for no capping. Mo-plate capping is cons...

Shell-model calculations for the s-d shell nuclei and Sn isotopes are performed using Hartree-Fock wave functions and two-body matrix elements based upon the SGII Skyrme-type density-dependent interaction. We reproduce the spectra of several nuclei from the beginning to the end of the s-d shell. The experimental pairing gaps for the Sn isotopes are also obtained from calculations in the general...