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Uranyl-water-containing complexes: solid-state UV-MALDI mass spectrometric and IR spectroscopic approach for selective quantitation.On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2.Ligand size dependence of U-N and U-O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysis.Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles.In silico prediction of drug-target interaction networks based on drug chemical structure and protein sequences.Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models.A computational study on the complexation of Np(V) with N,N,N',N'-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs.Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy.Synthesis, structure and bonding of actinide disulphide dications in the gas phase.An efficient implementation of two-component relativistic exact-decoupling methods for large molecules.Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl(VI) hydroxide in aqueous solution.Defect-induced strong localization of uranium dicarbide on the graphene surface.The separation mechanism of Am(iii) from Eu(iii) by diglycolamide and nitrilotriacetamide extraction reagents using DFT calculations.Reliable modeling of the electronic spectra of realistic uranium complexes.Magnetic circular dichroism of UCl6- in the ligand-to-metal charge-transfer spectral region.Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUOEmission spectroscopy of uranium(iv) compounds: a combined synthetic, spectroscopic and computational study
P2860
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P2860
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
Recent advances in computational actinoid chemistry.
@en
type
label
Recent advances in computational actinoid chemistry.
@en
prefLabel
Recent advances in computational actinoid chemistry.
@en
P2860
P356
P1476
Recent advances in computational actinoid chemistry
@en
P2093
Wilfred F van Gunsteren
Zhifang Chai
P2860
P304
P356
10.1039/C2CS15354H
P50
P577
2012-07-09T00:00:00Z