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Electronic Structure and X-Ray Absorption Near Edge Spectroscopy of Copper Oxides
Abstract—In this paper, we report a theoretical study of the electronic structure of copper oxides. The band structure of the copper oxides Cu 2 O and...
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Evolution of the Impurity Sites and Electronic Spectra of Aluminum Phthalocyanine in a Silicate Nanoreactor
AbstractThe evolution of the electronic absorption spectra of substituted aluminum phthalocyanine incorporated into a nanoporous silicate gel matrix...
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Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents
ContextPush–pull compounds are model systems and have numerous applications. By changing their substituents, properties are modified and new...
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Quantum-Chemical Calculations for the Electronic Absorption Spectra of Certain Anthocyanidins
AbstractSemi-empirical PM3 calculations are made for the electronic absorption spectra of colored forms of nonmethylated anthocyanidins...
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Investigation of the Spectra of Electronic Transitions in Small Clusters of the Pigment Yellow 3
AbstractElectronic absorption spectra were calculated in the visible region for clusters of the pigment Yellow 3 that comprise one, two, and four...
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Absorption spectra of neptunium and plutonium in spent fuel reprocessing active test
The recovery of neptunium and plutonium play an important role in the spent nuclear fuel reprocessing process. Neptunium and plutonium are multiple...
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Successive Protonation of Decaniobate, [Nb10O28]6−: Electronic Properties and Spectra
Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in...
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Spectra, Energy Levels and Energy Transfer in High Symmetry Lanthanide Compounds
The Ln3+ ion is situated at a site of octahedral symmetry in crystals of the lanthanide elpasolites, M2ALnX6. The syntheses and crystal structures of...
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Atomic Absorption Spectroscopy
Atoms which cannot rotate or vibrate show only electronic transitions. Since these transitions are discrete or quantized, i.e. a fixed amount of...
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Specific Features in the Triplet–Triplet Absorption Spectra of Multi-Chromophoric Molecules: a Computational Study
AbstractSinglet–singlet (S–S) and triplet–triplet (T–T) absorption spectra of multi-chromophoric molecules containing polyphenyl fragments are...
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Absorption spectra of coumarin and its derivatives
Natural compounds are very much important as they can cure diseases naturally without harmful effects from natural sources. Coumarin is also a...
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Study of optical absorption cross-section spectra and high-order harmonic generation of thymine, thymine glycol, and thymine dimer molecules
The last two decades have witnessed advances in femtosecond and sub-femtosecond physics which have made accessible the study of phenomena with atomic...
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ELECTRONIC ABSORPTION SPECTRA AND INTERMOLECULAR HYDROGEN BONDING IN MESOGEN–NONMESOGEN SYSTEMS
AbstractThe TD-DFT/B97-D/6-311G ** method is used to calculate the electronic absorption spectra of А ⋯ Х ⋯ А supramolecules with intermolecular hydrogen...
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Solvatochromic Effects in Absorption and Luminescence Spectra and Stability of the Emission Quantum Yield of Carbon Nanoparticles: Part I
AbstractWe studied the features of the solvatochromic effects of absorption and photoluminescence spectra and the emission quantum yield of carbon...
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Possibility of Determining the Characteristics of Fractional Composition of Heavy Oils from Optical Absorption Spectra
It is shown that the fractional composition for heavy oils and gas oils of catalytic cracking can be estimated from the parameters of the optical...
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Photoinduced Absorption Spectra of Donor–Acceptor Systems Based on Cobalt(II) and Manganese(III) Phthalocyanine Complexes with Femtosecond Time Resolution
AbstractResults of studying the ultrafast dynamics of excited states of cobalt(II) and manganese(III) octakis(3,5-di- tert -butylphenoxy)phthalocyanine...
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Electronic Properties of PAEs
Poly(arylene ethynylene)s (PAEs) represent an important family of conjugated polymers with interesting optical and electronic properties. A great...
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Electronic Structure and Optical Properties of the Adducts of Er3+ and Yb3+ Thenoyltrifluoracetonate with TPPO
AbstractAdducts of Er 3+ and Yb 3+ tris-thenoyltrifluoroacetonate with triphenylphosphine oxide OP(C 6 H 5 ) 3 (TPPO) are studied by X-ray photoelectron...
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Electronic structure, cationic, and excited states of nitrogen-containing spiroborates
ContextThis paper presents the results of the study of the electronic structure and cationic and excited states of three spiroborate complexes...
