Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity
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The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to des ...
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FMRI time course processing is traditionally performed using linear regression followed by statistical hypothesis testing. While this analysis method is robust against noise, it relies strongly on the signal model. In this paper, we propose a non-parametri ...
Spie-Int Soc Optical Engineering, Po Box 10, Bellingham, Wa 98227-0010 Usa2007
Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via (a) the local-density approximation (LDA) and (b) the generalized-gradient approximation (GGA) of Perdew and Wang (GGA-PW) for exchange and co ...
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