Results 81 to 90 of about 5,414 (187)
International Journal of Quantum Chemistry, Volume 126, Issue 10, May 15, 2026.At infinite separation, a diatomic molecule reduces to two noninteracting subsystems. The electron density decomposes into atomic densities, while the Rényi entropy functional reveals both additive atomic contributions and nonadditive terms. None of these terms contains any trace of the presence of static correlation effects, particularly important in ...
Diogo J. L. Rodrigues +2 more
wiley +1 more source
Química Nova, 2016 The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms ...
Gabriel J. Buralli +2 more
doaj +1 more source
Angewandte Chemie, Volume 138, Issue 19, 4 May 2026.Der bimetallische M14‐Cluster [Co3Ga2]H(μ2‐GaTMP)9 wurde durch einen ko‐reduktiven Ansatz erzielt. Dieser Ansatz nutzt Mg und H2, um den Ga‐TMP‐Liganden selektiv zu entschützen und das TMP abzufangen, was zur Bildung eines gemischtmetallischen Co/Ga Clusterkerns führt, was diesen zu einem strukturellen Vertreter eines vergleichbaren Gegenstücks der ...
Fabrizio E. Napoli +6 more
wiley +1 more source
Angewandte Chemie International Edition, Volume 65, Issue 19, 4 May 2026.The bimetallic M14 cluster [Co3Ga2]H(μ2‐GaTMP)9 was achieved by a co‐reductive approach utilizing Mg and H2 to selectively deprotect and capture the Ga‐TMP metallo‐ligands, forming a Co/Ga alloyed cluster kernel, making it a structural representative of a related solid‐state counterpart.
Fabrizio E. Napoli +6 more
wiley +1 more source
QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides
ToxicsHighly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena +3 more
doaj +1 more source
Relativistic-dft study of the electronic structure, bonding and energetic of the [ref8]־ and [uf8]2- ions [PDF]
, 2013 Indexación: ScieloABSTRACT In this study we evaluated the importance of the relativistic effects (scalar and spin-orbit) on the description of the electronic structure, bonding and the energetic of the [ReF8]- and [UF8]2- ions.
Rabanal-León, Walter A.
core
Real-Time Propagation TDDFT and Density Analysis for Exciton Couplings Calculations in Large Systems [PDF]
, 2019 Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.
Jornet-Somoza, Joaquim, Lebedeva, Irina
core +5 more sources
2-(methylamido)pyridine–borane : a tripod κ3N,H,H-ligand in trigonal bipyramidal rhodium(I) and iridium(I) complexes with an asymmetric coordination of its BH3 group [PDF]
, 2016 The complexes [M(κ3N,H,H-mapyBH3)(cod)] (M = Rh, Ir; HmapyBH3 = 2-(methylamino)pyridine–borane; cod = 1,5-cyclooctadiene), which contain a novel anionic tripod ligand coordinated to the metal atom through the amido N atom and through two H atoms of the ...
Brugos, Javier +5 more
core +4 more sources
Crystals, 2016 The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data.
Boaz G. Oliveira +2 more
doaj +1 more source
MoleculesThe current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. The structural and textural properties of the kaolinite clay are extensively characterized through a range of ...
Karima Rouibah +10 more
doaj +1 more source