Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory. [PDF]
, 2014 Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.
Altaf Hussain Pandith (625477) +1 more
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The Surface Properties of Calcite: An Adsorption Model with Orbital Control
Adsorption Science & Technology, 2001 The energies of unoccupied and occupied orbitals were used as the correlation parameters between the electronic and adsorptive properties of organic molecules.
Nikolai V. Nikolenko
doaj +1 more source
Al-Iraqia Journal for Scientific Engineering ResearchThe electronic structure and some thermodynamic properties of Carvacrol molecule were investigated in detail with calculations at MP2/6-311G(d,p) level in environments such as gas, n-octanol, acetone, ethanol, acetonitrile, DMF, water.
Fatma Genç +2 more
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A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS
Momento, 2020 Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer
Haci Baykara +3 more
doaj +1 more source
Substituent Effects in Pentacenes: Gaining Control over HOMO−LUMO Gaps and Photooxidative Resistances [PDF]
, 2008 A combined experimental and computational study of a series of substituted pentacenes including halogenated, phenylated, silylethynylated and thiolated derivatives is presented.
Kopreski, RP +7 more
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On construction of upper and lower bounds for the HOMO-LUMO spectral gap
Numerical Algebra, Control & Optimization, 2019 In this paper we study spectral properties of graphs which are constructed from two given invertible graphs by bridging them over a bipartite graph. We analyze the so-called HOMO-LUMO spectral gap which is the difference between the smallest positive and largest negative eigenvalue of the adjacency matrix of a graph.
Pavlíková, Soña, Ševčovič, Daniel
openaire +3 more sources
Substituent Effects in Pentacenes: Gaining Control over HOMO−LUMO Gaps and Photooxidative Resistances [PDF]
, 2016 A combined experimental and computational study of a series of substituted pentacenes including halogenated, phenylated, silylethynylated and thiolated derivatives is presented.
Chandrani Pramanik (1717537) +7 more
core +1 more source
HOMO–LUMO Gaps of Homogeneous Polycyclic Aromatic Hydrocarbon Clusters [PDF]
, 2019 Recent UV–visible absorption spectral analyses of a series of flame-formed carbon nanoparticles show that these particles exhibit behaviors that can be closely described by the quantum confinement effect (Liu, C.; et al. Proc. Natl. Acad. Sci. 2019, 116,
Dongping Chen (308711) +1 more
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Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]
مجلة جامعة الانبار للعلوم الصرفةDensity functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni.
Anhar alfahdawi, Alaa Al-Jobory
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Molecules, 2021 Synthesis of 5-aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides (4a–4n) by a Suzuki cross-coupling reaction of 5-bromo-N-(pyrazin-2-yl)thiophene-2-carboxamide (3) with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article.
Gulraiz Ahmad +9 more
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