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Quantum size effect and visible light activity of anatase nanosheet quantum dots
(Journal of Photochemistry and Photobiology a Chemistry, 2020)
Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
Quantum size effect and visible light activity of anatase nanosheet quantum dots
(Journal of Photochemistry and Photobiology a Chemistry, 2020)
Nuclear Fukui functions from nonintegral electron number calculations
(2007)
Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
Electronic and optical properties of [Au(CH3CSS)]4cluster. A quantum chemistry study
(Royal Society of Chemistry, 2020-09)
The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
Quantum chemistry study on small molecules adsorption and reactivity of Ga/SAPO-11 catalyst
(Facultad Experimental de Ciencias de la Universidad del Zulia, 2011)
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...