Global ETD Search
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Showing 1 to 8 of 8 for “"QTAiM"”.
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Advancing solvent extraction technology for improved management of contaminated liquors
… and the Quantum Theory of Atoms in Molecules (QTAIM) to investigate the structure, stabilities and covalency of complexes of the lanthanides and minor actinides with several nitrogen donor ligands which have been developed for the difficult task of AnIII/LnIII separation. A systematic QTAIM …
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Quantum Crystallography of Hydronium Cations
… with the Quantum Theory of Atoms in Molecules (QTAIM). The results of our investigations yielded the first reports of stable conformations of cyclic dihydronium cationic clusters. In a second investigation we reported the first theoretically confirmed transition state of a H7O3+conformer …
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Multifaceted computational modelling in pharmaceutical research and development
… using density functional theory methods (DFT), QTAIM, and NCI analysis. Furthermore, a comparative analysis of transition structures of Ortho vinyl and ortho alkynyl benzaldehyde substrates was studied.
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Computational Studies Of Enzymatic Reactions And Inorganic Compounds
… between it and another EDA method CSOV and QTAIM provides a deep understanding of the components of the interactions between monomers from different perspectives.</p>
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A COMPUTATIONAL INSIGHT OF C-H BOND ACTIVATION BY TRANSITION METAL COMPLEXES AND THE NATURE OF LANTHANIDE-TRANSITION METAL BONDS
… (NBO), quantum theory of atoms in molecules (QTAIM), and energy decomposition analysis (EDA) were used to understand the nature of the bond between the lanthanide and transition metal in recently synthesized PyCp2Ln-TMCp(CO)2 (DyPyCp22- = [2,6-(CH2C5H3)2C5H3N]2-, TM = Fe, Ru) complexes. This …
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Complejos metálicos con ligandos tridentados derivados de borano y de tetrilenos pesados
… M–H–B se han estudiado mediante DRX y QTAIM. Mientras que los compuestos 1.2 y 1.3 son estereoquímicamente no rígidos en disolución a temperatura ambiente (los procesos involucrados en su fluxionalidad se han estudiado por DFT y RMN), los compuestos 1.4 y 1.5 no presentan procesos …
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Molecular Engineering of Dipolar and Octupolar Non-Linear Optical Materials for Next-Generation Telecommunications
… using the quantum theory of atoms in molecules (QTAIM), from which the structural and chemical origins of their NLO properties are assessed. Complementary theoretical methods were also used in this work, including calculations undertaken via density functional theory, as well as the relatively …