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Processing–structure–property relations of chemically bonded phosphate ceramic composites
(Grupo Cementos, Cerámicos y CompuestosIndia, 2017)
Photoredox catalytic activation of carbon-halogen bonds: C-H functionalization reactions under visible light
(Wiley-VCH, 2018)
In the past decade, visible light mediated photoredox catalytic methods have gained enormous attention for the activation of challenging chemical bonds under very mild and ecologically benign conditions. In thisbook chapter, ...
One-pot synthesis, quantum chemical calculations and X-ray diffraction studies of thiazolyl-coumarin hybrid compounds
(Pergamon-Elsevier Science Ltd, 2018-06)
Two closely related hybrid species containing both, thiazolyl and coumarin groups, were synthesized by using two different one-pot procedures from a common precursor. The reaction of α-bromoacetylcoumarin with thioacetamide ...
A theoretical study of c-C5H8 adsorption on Ge (0 0 1)-2 × 1 and on dimer vacancies on the surface: Electronic structure and bonding
(Elsevier Science, 2010-08)
In this work we analyzed the geometry and the chemical interactions for c-C5H8 adsorption on Ge (0 0 1), using density functional theory calculations (DFT). We examined the changes in the atomic interactions using a slab ...
Covalent bond orders revisited: The open-shell case
(Royal Society of Chemistry, 2008-06)
This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general ...
Quantum chemical calculations in the structural analysis of phloretin
(Elsevier Science, 2009-07)
In this work, a conformational search on the molecule of phloretin [2′,4′,6′-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone] has been performed. The molecule of phloretin has eight dihedral angles, four of them taking part ...