Found in translation: Quantum chemical tools for grasping non-covalent interactions
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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 ...
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 ...
Iridium adsorption on gamma-Al2O3 (001) surface has been studied using the ab initio calculation method and the electronic structures of the bare and the Ir adsorbed gamma-Al2O3 (001) surfaces have been analyzed. By modeling different adsorption sites, one ...
The electronic structure of the selectivity filter of KcsA K(+) channel is investigated by density functional theory (DFT/BLYP) and QM/MM methods. The quantum part includes the selectivity filter, which is polarized by the electrostatic field of the enviro ...
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from first principles at pressures up to 2500 GPa - soon within reach of ...
Abstract Generalized extreme value (GEV) models provide a convenient way to model choice behavior that is consistent with utility maximization theory, but the development of specific new models within the GEV family has been slow, due to the difficulty of ...
By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires d ...
We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic po ...
Traditional media, such as text, image, audio and video, have long been the main media resources and granted full support of standard desktop tools and applications. Interactive rich multimedia documents, adding resources such as video or synthetic animati ...
The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular interactions between ...