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8 articles for “density functional theory”
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Research ArticleOpen accessPhrase in the titleQuantum Mechanical Calculation of the Optical Absorption of Silver and Gold Nanoparticles by Density Functional TheoryElham Gharibshahi, Elias SaionProblem statement: Metal nanoparticles confine the motion of conduction electrons and exhibit a strong optical absorption of electromagnetic radiation in the UV-vis-NIR region. The absorption is classically derived from the collective oscillations of free electrons in a metallic nanostructure as a consequence of incident electromagnetic radiation polarizing the particle optically embedded in a dielectric matrix. These oscillations, known as the … …Physics International, Vol. 1, Issue 1 · 31 Mar 2010 · 16,181 accessesView PDFCite
Research ArticleOpen accessPhrase in the titleDensity Functional Theory Based Quantitative Structure Activity Relationship Study of 2,5-Bis(1-Aziridinyl)-p-Benzoquinones with Lymphoid LeukemiaBahjat A. Saeed, Rita S. EliasProblem statement: QSAR techniques increase the probability of success and reduce time and coast in drug discovery process. The study presented QSAR investigation on 32 bioactive aziridinylbenzoquinones that have activity against lymphoid leukemia. Approach: Molecular descriptors, molecular weight, total energy, hardness, chemical potential, electrophilicity index, HOMO and LUMO energies were calculated. Initial geometry optimizations were carried out with the AM1 … …American Journal of Applied Sciences, Vol. 7, Issue 7 · 31 Jul 2010 · 7,211 accessesView PDFCite
Research ArticleOpen accessIn the keywordsIntrahydrogen Bonding and Transition States Between Enol and Enethiol Tautomers in β-ThioxoketonesBahjat A. Saeed, Rita S. Elias, Ebraheem Abdu MusadProblem statement: Hydrogen bonding is one of the most important concepts in chemistry because it is crucial to understand many different interactions both in gas phase and in condensed media. A particular subset is presented by the intramolecular hydrogen bonds where two ends of the same molecule interact, resulting in a ringlike structure. Approach: The study involved theoretical investigation of … …American Journal of Applied Sciences, Vol. 8, Issue 8 · 18 Jul 2011 · 7,452 accessesView PDFCite
Research ArticleOpen accessIn the abstractThermodynamic Inference of the Antioxidant Process of Malic Acid and Its Structural AnalogsHan Wu, Wenhao Dong et al.Two structural analogs of Malic Acid (MA), 2-isopropylmalic Acid (2-IPMA), and 3-isopropylmalic Acid (3-IPMA) were recently identified and separated from wine. Although they have been shown to have antioxidant activity, the mechanism of their actions is still unclear. Antioxidant activities of 2-IPMA and MA were tested through DPPH, ABTS, and PTIO methods and the antioxidant-related thermodynamic properties were evaluated using … …American Journal of Biochemistry and Biotechnology, Vol. 20, Issue 4 · 30 Oct 2024 · 4,824 accessesView PDFCite
Research ArticleOpen accessIn the abstractMetabolic Potential Versus Genome SizeAtanas Todorov Atanasov, Dimitar Todorov ValevAlberch, P. (1983). Development and Evolution: Embryos, Genes, and Evolution. The Developmental-Genetic Basis of Evolutionary Change. Science, 221(4607), 257–258. https://doi.org/10.1126/science.221.4607.257 Andrews, C. B., Mackenzie, S. A., & Gregory, T. R. (2009). Genome size and wing parameters in passerine birds. Proceedings of the Royal Society B, 276(1654), 55–61. https://doi.org/10.1098/rspb.2008.1012 Atanasov, A. T. (2005). The linear alometric relationship between total metabolic energy … …Physics International, Vol. 13, Issue 1 · 15 Jun 2022 · 7,229 accessesView PDFCite
Research ArticleOpen accessIn the abstractTheoretical Investigation of Two Antiemetic Drugs at DFT LevelKhalil Errahmane Kanouni, Yacine BenguerbaThe geometries and the bonding properties have been predicted for two antiemetic drugs using Density Functional Theory method (DFT). Mulliken population and frontier molecular orbital analysis with the determination of the physicochemical properties was performed using the Amsterdam Density Functional package (ADF). To calculate the exchange-correlation energy, the Generalized Gradient Approximation of Becke-Perdew (GGA-BP) was used. The most important finding … …Current Research in Bioinformatics, Vol. 9, Issue 1 · 14 May 2020 · 11,496 accessesView PDFCite
Review ArticleOpen accessIn the abstractMulti-Timescale Microscopic Theory for Radiation Degradation of Electronic and Optoelectronic DevicesDanhong Huang, Fei Gao, D.A. Cardimona et al.A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultra-fast displacement cascade, intermediate defect stabilization and cluster formation, as well as slow defect reaction and migration. Realistic interatomic potentials are employed in molecular-dynamics calculations for the first two stages up to 100 ns as well … …Space Science International, Vol. 3, Issue 1 · 15 Jun 2015 · 10,235 accessesView PDFCite
Research ArticleOpen accessIn the abstractMass Spectrometry/Mass Spectrometry Study on the Degradation of B-Aflatoxins in Maize with Aqueous Citric AcidA. Méndez-Albores, I. Nicolás-Vázquez, R. Miranda-Ruvalcaba, E. Moreno-MartÍnezDegradation of B-aflatoxins in maize by means of 1N aqueous citric acid was confirmed by the AFLATEST immunoaffinity column method, High Performance Liquid Chromatography (HPLC), tandem mass spectrometry (MS/MS) and computational information. The AFLATEST and HPLC assays showed that 96.7% degradation occurred in maize contaminated with 93 ng g-1 when treated with the aqueous citric acid. Two major products, produced … …American Journal of Agricultural and Biological Sciences, Vol. 3, Issue 2 · 30 Jun 2008 · 8,049 accessesView PDFCite