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Showing 1 to 20 of 108 for “"lumo"”.
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Molecular orbital calculations of the activities of a series of CNS drugs
… charge densities, E<sub>HOMO</sub>, E<sub>LUMO</sub>, the difference between E<sub>HOMO</sub> and E<sub>LUMO</sub>, the electrophilic superdelocalizabillty using only the HOMO and also by summation over the occupied orbitals, and the nucleophilic superdelocalizabilities using only the LUMO …
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Borafluorenes and polyborafluorenes boron doped varients of fluorene
… (P9BF) was synthesized. HOMO and LUMO levels of P9BF were estimated by cyclic voltammetry. As predicted in prior DFT studies, P9BF has a reduced band gap and a lower lying LUMO compared with polyfluorene. To examine how the HOMO and LUMO levels of borafluorene systems could be …
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Theoretical Investigation of the structures and stability of gas phase neutral and cationic TixOy clusters.
… removal energy, binding energy per atom and HOMO-LUMO gap have been used to examine the relative stability of TixO2x-1+ clusters. After analyzing the above criteria, we find that the ionization potential and HOMO-LUMO gap are more reliable, as the low ionization potential of the 2x-1 series …
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Density functional theory study of the conductivity of the biphenalenyl radical dimer
… by investigating the ground state energy, HOMO-LUMO gap, charge localization, and reorganization energies, as these are the main contributing factors to crystal conduction. We find that there is only a slight difference between the singlet state and triplet state HOMO-LUMO gaps. In addition, the …
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Towards Combined Computational and Experimental Studies on Toxicity of Silver Nanoparticles
… potentials (HOMO), reduction potentials (LUMO), and absorption spectra that can be used in studying toxicity mechanism of AgNPs through the oxidation pathway. Thus, computational methods for cyclic voltammetry and absorption spectroscopy that use DFT and TD-DFT, respectively, were improved …
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Electronic Properties of Transition Metal Doped Silicon Clusters
… dem niedrigsten unbesetzten Molekülorbital (HOMO-LUMO gap) in Abhängigkeit der Clustergröße zeigt eine gute Übereinstimmung mit theoretischen Berechnungen desselben. Eine besondere Stellung hat hierbei das hochsymmetrische VSi16+ mit einem gemessenen HOMO-LUMO gap von (1.9 ± 0.2) eV. [1] M. B. …
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A theoretical investigation in heterogeneous gold catalysis
… (HOMO) and lowest unoccupied molecular orbital (LUMO) with cluster size in this small size range, the adsorption energies depend very strongly on the number of gold atoms present, i.e. each atom makes a difference. For H adsorption, there is a very marked oscillation in adsorption energies, with …
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Small molecules based on novel electron-deficient acceptor units for organic electronic applications
… polymers requires measures to shorten the HOMO-LUMO gap. A common approach is the incorporation of electron-deficient acceptor units into the donor molecule, lowering the LUMO level and therefore the HOMO-LUMO gap.Chapter 1 reviews band theory, the development of organic semiconductors, …
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Estudo de SAR para quinoxalinas ativas frente ao Trypanossoma Brucei
… mapas de potencial eletrostático, de HOMO e de LUMO. A partir dos estudos de SAR, concluiu-se que as energias de HOMO e LUMO, polarizabilidade, área, volume, PSA e os mapas de potencial eletrostático foram propriedades que se relacionaram com a atividade biológica observada. Assim, analisou-se 6 …
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Chemoselective Oxidation of 6,13-Bis(decylthio) Pentacene
… electronic structures possess small HOMO- LUMO gaps and high field effect mobility. Whereas there is much potential in devices made from pentacenes they do however undergo short lifetimes and poor processability due to photodegradation and poor solubility of pentacene. Previous research has …
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Synthesis and X-ray Diffraction Structure of 8,9-Dichloropyrrolo[1,2-a]perimidin-10-one
… crystallography. The nature of the HOMO and LUMO levels of 8,9-dichloropyrrolo[1,2-a]perimidin-10-one has been studied by extended Hückel molecular orbital calculations.
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A study of food insecurity and rural development in the Gambia: the impact of rural weekly markets (Lumos)
… with participants in the weekly rural markets/ Lumo(s), underscore the crucial role this indigenous marketing system plays. This marketing system embeds socioeconomic activities in rural territories through the utilization of social and cultural capital that reduce transaction costs involved in …
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Reactions of a super-electron donor with diarylcyclopropanes and epoxides
… conditions depend on the energy level of the LUMO of the molecule. The higher the LUMO is, the harsher the conditions are. The use of UV-light was necessary to achieve reductive cleavage of the unsubstituted 2,3-diphenyloxiranes. In the case of 2,3-bis(4- chlorophenyl)oxirane, partial …
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Dioxygen Electroreduction on Electrode Surfaces
… to the lowest unoccupied molecular orbital (LUMO).
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Theoretical investigations of the electronic processes in organic photovoltaics
… that the the simple picture of constant HOMO and LUMO levels throughout an organic photovoltaic device is only qualitatively accurate at best. At the organic/organic interface effects such as change in the dielectric constant, decreased packing efficiency, and molecular multipole moments all can …
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Chemistry of acenes, [60]fullerenes, cyclacenes and carbon nanotubes
… benchmark organic semiconductor due to low HOMO-LUMO gap and high charge carrier mobilities in its thin film. Its poor solubility and instability, however, limit its utility and overall cost effectiveness. We successfully synthesized several sulfur-functionalized acene derivatives that overcome …
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High pressure spectroscopic studies of organic device materials
… and absorption spectra reveal that the LUMO band-edge off-set increases with pressure. Raman studies under pressure show that the molecular ordering is barely affected by pressure in the pristine P3HT, whereas the ordering decreases with pressure in PCBM blended P3HT beyond 3.0 GPa.
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Quantum Chemical Studies for the Engineering of Metal Organic Materials
… cross-section was found to be caused by a HOMO-LUMO+2 transition. This transition is strongly coupled to 1PA allowed Q-band HOMO-LUMO states by large transition dipoles. Alkyl carboxyl substituents delocalize the LUMO+2 orbital due to their strong ?-acceptor effect, enhancing transition dipoles …
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From Hartree Product to Kohn-Sham and Beyond: Exploring Self-Interaction in Self-Consistent Field Methods
… are known to be the result of a vanishing HOMO-LUMO gap, which is further the result of SIE. A major motivation for developing QUOTR came from our desire to understand the "true" (albeit unphysical) ground state solutions in cases where KS-DFT could not be converged by a traditional …
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Stabilising Semiconducting Polymers Using Solid State Molecular Additives
… to prevent the trapping of electrons in the LUMO of the semiconductor by atmospheric species. Improvements with the solid state molecular additives are achieved by controlling the LUMO and morphology of the additive polymer blend. Secondly, improvements in the environmental and negative bias …
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