Results 11 to 20 of about 515,767 (328)
Intramolecular hydrogen bonds in 1,4-dihydropyridine derivatives [PDF]
Royal Society Open Science, 2018 1,4-Dihydropyridine (1,4-DHP) derivatives have been synthesized and characterized by 1H, 13C, 15N nuclear magnetic resonance (NMR) spectroscopy, secondary proton/deuterium 13C isotope shifts, variable temperature 1H NMR experiments and quantum-chemical ...
M. Petrova +4 more
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Eclética Química, 2022 Advanced computational tools allowed to study a pure commercial sample of dichlorodiphenyltrichloroethane (DDT) prepared in liquid phase in KBr pellets and characterized using FT-IR and GC-MS followed by the application of DDT for molecular docking ...
Tabe Ntui Ntui +8 more
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Indonesian Journal of Chemistry, 2021 Computational research based on the Density Functional Theory (DFT) has been performed to explore the electronic structure of monolayer material Transition Metal Dichalcogenides (TMDCs) Molybdenum Dichalcogenides MoXY (X; Y = S; Se) in the first ...
Salsabila Amanda Putri +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
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Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2021 Despite several studies towards anti-HIV therapy, HIV infections remain a challenge due to the resistivity of developed drugs. The emergence of new HIV-1 PR mutations has led to the drug resistance of the available FDA-approved drugs and lower activity ...
Collins Ugochukwu Ibeji +7 more
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Optimized Power Consumption for Intelligent Architecture with AI/ML and IoT Integration [PDF]
E3S Web of ConferencesThe overall attempt addresses the merging of Artificial Intelligence (AI), Machine Learning (ML) and Internet of Things (IoT) technologies to benefit power usage in intelligent buildings.
Swetha Priya A. +2 more
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Road maintenance planning using network flow modelling [PDF]
, 2015 This paper presents a road maintenance planning model that can be used to balance out maintenance cost and road user cost, since performing road maintenance at night can be convenient for road users but costly for highway agency. Based on the platform of
Chao Yang +5 more
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International Journal of Quantum Chemistry, 2012 AbstractThe purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not).
Kieron Burke, Lucas O. Wagner
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Approximating constant potential DFT with canonical DFT and electrostatic corrections
The Journal of Chemical Physics, 2023 The complexity of electrochemical interfaces has led to the development of several approximate density functional theory (DFT)-based schemes to study reaction thermodynamics and kinetics as a function of electrode potential. While fixed electrode potential conditions can be simulated with grand canonical ensemble DFT (GCE-DFT), various electrostatic ...
Melander +2 more
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Optimized Supervised ML for Medicinal Plant Detection - An FPGA Implementation [PDF]
International Journal of Electronics and TelecommunicationsMedicinal plants have a huge significance today as it is the root resource to treat several ailments and medical disorders that do not find a satisfactory cure using allopathy. The manual and physical identification of such plants requires experience and
Amrutha M. Raghukumar +2 more
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