Results 21 to 30 of about 176,963 (294)
, 2012 Comment: 57 pages, to appear in the proceedings of the ECT* school on "Renormalization Group and Effective Field Theory Approaches to Many-Body Systems", Springer Lecture Notes in Physics; acknowledgment ...
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Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies [PDF]
Chemical Review and Letters, 2020 < p>In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations.
Mohammad Reza Jalali Sarvestani +2 more
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In vitro antioxidant activity of nicotinic acid hydrazides: experimental and theoretical study [PDF]
Journal of the Serbian Chemical SocietyThe formation of reactive oxygen species (ROS) in the human body can lead to cell damage. Despite the body’s natural defences, including the enzyme superoxide dismutase, novel antioxidant small molecules are needed.
Anić-Marković Bojana +6 more
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Non Mechanically Scanned DFTS [PDF]
Advances in Imaging, 2009 Non-mechanically scanned dispersive Fourier transform spectrometry (DFTS) is reported for dispersion-insensitive measurements of thermally-induced change in dispersive group delay; optical path scan lengths of 260 microns yield 0.5fs resolution for a dispersive optical sample.
D.F. Murphy, D.A. Flavin
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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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Journal of Pure and Applied MicrobiologyMucormycosis is a severe fungal infection which mainly caused by filamentous fungi of the Absidia sp., Rhizopus sp., Cunninghamella sp, Mucor sp., and Rhizomucor sp. Moreover, the pandemic of the SARS-CoV-2 virus expands the need to interfere with spread
Shaima M. N. Moustafa +2 more
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Simulation Study of Li Doped Carbon Nanotube as a Carrier System for Aspirin in Aqueous Media
Nano Biomedicine and Engineering, 2015 Potential application of CNT in medical science is the essence of this research. Interaction of CNT and Li doped CNT with Aspirin as a drug was studied in gas phase and in aqueous solution.
Ketabi Yasaman, Ketabi Sepideh
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Recent Progress in Oxide‐Based Na‐Ion Conductors
Advanced Engineering Materials, EarlyView.Recent advances in oxide‐based sodium‐ion conductors are reviewed, focusing on β/β″‐alumina, NASICON‐type compounds, and Na5YSi4O12‐type (N5) silicates, together with emerging perovskite and layered oxides. Improvements in ionic conductivity, compositional tuning, and processing are highlighted.
Bowei Xun +3 more
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Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy
Journal of Synchrotron RadiationAccurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations ...
Joshua D. Elliott +7 more
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Nano Biomedicine and Engineering, 2011 Novel 1,3-diamino-propylene derivatives as potential corrosion inhibitors for copper nanoparticles has been studied by density functional theory (DFT) calculations, Fourier transform infrared spectra (FTIR), thermogravimetric and Zeta potential analysis.
Guo Gao +8 more
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