Multi-configurational quantum chemical studies of the Tc2X8n- (X = Cl, Br; n=2, 3) anions. Crystallographic structure of octabromoditechnetate(3(-))
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The floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the state-averaged complete active space self-consistent field (SA-CASSCF) method. We have formulated the analytic f ...
The aim of this project is to compute the spin wave dispersion of the Sr2Cu3O4Cl2 like lattice. After having introduced the necessary theoretical elements and the crystallographic structure of Sr2Cu3O4Cl2, we will first calculate the couplings between two ...
We report growth of single crystals of the nonmagnetic metallic delafossite PdRhO2, comparing the results from three different methods. Complete crystallographic data were obtained from single crystal X-ray diffraction, and electronic structure calculation ...
This study reports on a Cu-sputtered film on polystyrene (PS) leading to the discoloration/degradation of methylene blue (MB) under low intensity solar simulated irradiation. Direct current magnetron sputtering (DCMS) was used to graft uniform, adhesive Cu ...
A combined resistivity and hard x-ray diffraction study of superconductivity and charge ordering in Ir Ir1−xPtxTe2, as a function of Pt substitution and externally applied hydrostatic pressure, is presented. Experiments are focused on samples near the crit ...
The lack of structural information on hepatitis C virus (HCV) surface proteins has so far hampered the development of effective vaccines. Recently, two crystallographic structures have described the core portion (E2c) of E2 surface glycoprotein, the primar ...
The solid solution of (x)Ba0.7Ca0.3TiO3-(1-x)BaZr0.2Ti0.8O3 is known to exhibit high piezoelectric constants. Discrepancies in the reported phase transitions and structure around room temperature, however, have complicated the understanding of the enhanced ...
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...