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17 articles for “DFT”

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Research ArticleOpen accessEvery word in the titleTheoretical 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
Research ArticleOpen accessEvery word in the titleDFT Based Electrophilicity Index and QSAR study of Phenols as Anti Leukaemia AgentFarhan A. Pasha, Hemant K. Srivastava, Yakoob Beg, Pashupati P. singhDensity Functional reactivity indices based QSAR study of 49 phenol derivatives is presented in this paper. Two different models to describe the anti leukaemia activity of phenols have been made. First QSAR model includes molecular properties like molecular weight (Mw), hardness (η), chemical potential (μ), total energy, and electrophilicity index (ω). Various regression models have been made and regression quality … …American Journal of Immunology, Vol. 2, Issue 1 · 31 Mar 2006 · 7,587 accessesView PDFCite
Research ArticleOpen accessIn the keywordsThermodynamic 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 keywordsDesign For Test Technique for Leakage Power Reduction in Nanoscale Static Random Access MemoryN. M. Sivamangai, GunavathiProblem statement: As technology scales down, the integration density of transistors increases and most of the power is dissipated as leakage. Leakage power reduction is achieved in Static Random Access Memory (SRAM) cells by increasing the source voltage (source biasing) of the SRAM array. Another promising issue in nanoscaled devices is the process parameter variations. Due to these variations, higher … …Journal of Computer Science, Vol. 7, Issue 8 · 15 Jul 2011 · 6,505 accessesView PDFCite
Research ArticleOpen accessIn the keywordsSpeech Enhancement Using Minimum Mean-Square Error Amplitude Estimators Under Normal and Generalized Gamma DistributionChabane Boubakir, Daoud BerkaniProblem statement: In this study, DFT-based speech enhancement via Minimum Mean-Square Error (MMSE) amplitude estimators was considered. Approach: Several variants of the basic approach (MMSE-STSA) have been proposed over the years to address certain shortcomings, chiefly the quality of the remnant noise and its trade-off with speech distortion. In this study, we presented a comparative study between the MMLSA and … …Journal of Computer Science, Vol. 6, Issue 7 · 31 Jul 2010 · 7,106 accessesView PDFCite
Research ArticleOpen accessIn the keywordsDensity 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 keywordsLow Transition Test Pattern Generator Architecture for Built-in-Self-TestP. Sakthivel, A. NirmalKumar, T. MayilsamyProblem statement: In Built-In Self-Test (BIST), test patterns are generated and applied to the Circuit-Under-Test (CUT) by on-chip hardware; minimizing hardware overhead is a major concern of BIST implementation. In pseudorandom BIST architectures, the test patterns are generated in random nature by linear feedback shift registers. This normally requires more number of test patterns for testing the architectures which need … …American Journal of Applied Sciences, Vol. 9, Issue 9 · 21 Jul 2012 · 7,357 accessesView PDFCite
Research ArticleOpen accessIn the keywordsLow Transition-Generalized Linear Feedback Shift Register Based Test Pattern Generator Architecture for Built-in-Self-TestP. Sakthivel, A. Nirmal KumarProblem statement: In Built-In Self-Test (BIST), test patterns are generated and applied to the Circuit-Under-Test (CUT) by on-chip hardware; minimizing hardware overhead is a major concern of BIST implementation. In pseudorandom BIST architectures, the test patterns are generated in random nature by Linear Feedback Shift Registers. This normally requires more number of test patterns for testing the architectures which need … …Journal of Computer Science, Vol. 8, Issue 6 · 13 Mar 2012 · 7,765 accessesView PDFCite
Research ArticleOpen accessIn the keywordsNew Mersenne Number Transform Diffusion Power AnalysisM. F. Al-Gailani, S. BoussaktaProblem statement: Due to significant developments in the processing power and parallel processing technologies, the existing encryption algorithms are increasingly susceptible to attacks, such as side-channel attacks, for example. Designing new encryption algorithms that work efficiently on different platforms and security levels to protect the transmitted data from any possible attacks is one of the most important issues in today’s … …American Journal of Engineering and Applied Sciences, Vol. 4, Issue 4 · 12 Jan 2012 · 7,448 accessesView PDFCite
Research ArticleOpen accessIn the keywordsAn Analysis and Overview of Modern Digital WatermarkingY. Arockia Raj, P. AlliProblem statement: The major growth of information technology is based on the growth of computer networks. The computer network diminished the entire global in a nutshell, via the internet and the intranet capabilities. Approach: In the recent year, communicating information within authenticated groups in the text, image and video formats are highly unavoidable one. And in the same manner, there … …American Journal of Applied Sciences, Vol. 9, Issue 1 · 5 Nov 2011 · 7,718 accessesView PDFCite