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We introduce a new experiment, which makes use of Spin State Selective manipulations to perform sensitive and resolved through-bond correlations in organic and biological solids at high-fields and under ultra-fast MAS. The scheme is the shortest and most s ...
The charge-flipping algorithm in its band-flipping variant is capable of ab initio reconstructions of scattering densities with positive and negative values. It is shown that the method can be applied to reconstructions of difference electron densities of ...
Carrier and collective mode dynamics in the quasi one-dimensional charge density wave (CDW) system (TaSe4)(2)I have been investigated by means of time-resolved optical pump-probe spectroscopy. In the low excitation, linear, regime we focus on the temperatu ...
The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...
Among the efficient numerical methods based on atomistic models, the quasi-continuum (QC) method has attracted growing interest in recent years. The QC method was first developed for crystalline materials with Bravais lattice and was later extended to mult ...
We present magnetization and Se-77 Nuclear Magnetic Resonance (NMR) measurements in single crystals of the magnetoelectric compound Cu2OSeO3. The temperature and field dependence of the magnetization suggest a ferrimagnetic ordering at T-c similar or equal ...
It is demonstrated that for classical perovskites, such as BaTiO3; SrTiO3, and PbTiO3, electrostrictive strain induced by an electric field may not obey traditionally considered "extension along the field and contraction perpendicular to it" behavior if th ...
We have carried out electron energy-loss investigations of the lowest singlet excitons in pentacene at 20 K. Our studies allow to determine the full exciton band structure in the a*, b* reciprocal lattice plane. The lowest singlet exciton can move coherent ...
We address the lattice deformation of 1T-TiSe2 within the exciton condensate phase. We show that, at low temperature, condensed excitons influence the lattice through electron-phonon interaction. It is found that at zero temperature, in the exciton condens ...
We investigate the dominant phonon wavevectors q* and the associated dominant phonon-assisted electronic transitions implied by the 2D Raman mode of graphene by combining ab initio calculations with a full two-dimensional integration over the graphene Bril ...