Browsing by Title
Now showing items 32354-32373 of 92768
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(1991)The electron-phonon interaction in mixed-valence systems is modeled on the basis of an Anderson-like Hamiltonian that describes a cluster of one metallic rare-earth cation surrounded by six anions. Coupling between the ...
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(MDPI, 2021)The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known ...
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(Elsevier, 2015)Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and ...
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(2004)A series of dinuclear iron (III) complexes with carboxylate bridges, of the type [Fe2L2(H20)4](NO 3)2(H2O)m (m=1-3), where L=Schiff base derived from L-α-amino acids and salicylaldehyde have been prepared and characterised ...
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(Royal Society of Chemistry, 2020)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. ...
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(Royal Society of Chemistry, 2017)Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of the LD13 ([5,15-bis(2,6-(1,1-dimethylethyl)-phenyl)-10-4-dimethylaminophenylethynyl-20-4-carboxy ...
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(American Chemical Society, 2019)The direct reaction of a series of substituted (1H-pyrazol-1-yl)pyridazine (L I : 6-(1H-pyrazolyl)pyridazine; L II : 3-chloro-6-(1H-pyrazole-1-yl)-pyridazine; L III : 6-(1H-3,5-dimethylpyrazolyl)pyridazine-3-carboxylic ...
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(Institute of Physics Publishing, 2018)The electronic, vibrational and thermal properties of stoichiometric and non-stoichiometric cobalt antimonide CoSb x (x = 2.81, 2.875, and 3) are investigated by means of first principle calculations and thermal measurements. ...
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(Elsevier, 2020)We examine a model of supply chain contracting with a purchaser that desires to acquire as much of a product as possible at as low a price as possible. The supplier in our model has private information about its limited ...
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(2012)Excitation properties of the isolated C 60 and (C 60) N model clusters (N = 2, 3, 4, 6 and 13) are studied using an a priori parameterized and self-consistent Hamiltonian, the Complete Neglect of Differential Overlap ...
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(Elsevier, 1999)Electronic ion energy loss calculations on the basis of the binary encounter approximation are presented for protons in oxygen, nitrogen and silicon. Calculations using both an analytical approach as well as a Monte Carlo ...
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(Lippincott Williams and Wilkins, 2014)
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(1972)The model recently proposed by Ramírez and Falicov is generalized by the incorporation of the spin-orbit splitting of the 4f shell. This generalization provides an understanding of the fractional valence and magnetic ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2006-06-19)Mixed valence dinuclear iron(II,III) complexes of the type [Fe2L2(H2O)(4)](NO3)(H2O)(3), where L is the dianion of a Schiff base ligand derived from alpha-amino acids (glycine and L-isolecine) and 5-bromosalicylaldehyde, ...
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(2005)The electronic structure and geometry of clusters of the type Li nCum, LinCum+1 (n, m ≤ 4), Lin, and Cun (n ≤ 8) were theoretically investigated using density functional methods. The LinCum bimetallic system is important ...
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Electronic spectra of d-ph-d’ systems. 1.aminophenol cations as isoelectronic structures of cresols (1990)The electronic absorption spectra and luminescent properties in the first singlet π-π* excited states of aminophenol cations in aqueous solutions are studied from a theoretical and experimental point of view. Lifetime and ...
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Electronic structure and bonding of the ground state of alkaline-earth-metal monoxides and carbides (American Chemical Society, 2000)The electronic structure of the ground state of monoxides MO and carbides MC2 with M an alkaline-earthmetal atom (Be to Ba) has been investigated. Bond energies, vibrational frequencies, dipole moments and equilibrium bond ...
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(AMER CHEMICAL SOC, 2006-06-26)We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)(7)](3-) and Re(CN)(7)(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
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(American Chemical Society, 2006)We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)7]3- and Re(CN) 7 4- complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
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(ELSEVIER, 2006-04-28)We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)(8)](2-) and [Re(CN)(8)](3-) complexes. The relativistic calculations predict that the molecular g-tensor of the ...
