Results 61 to 70 of about 753,984 (343)

Preparing and Assessment of Biocidal La Nano-complex Treated Filter Capacity against Isolated Microbes from Air Conditioning Systems in COVID-19 Rehabilitation Rooms

Journal of Pure and Applied Microbiology
Mucormycosis 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, Tarak A. Yousef, Rania H. Taha   +2 more
doaj   +1 more source

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
doaj   +1 more source

Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT [PDF]

, 2019
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew.
Jan M. L. Martin, Golokesh Santra
semanticscholar   +1 more source

On the Performance of Turbo Signal Recovery with Partial DFT Sensing Matrices [PDF]

, 2015
This letter is on the performance of the turbo signal recovery (TSR) algorithm for partial discrete Fourier transform (DFT) matrices based compressed sensing.
Ma, Junjie, Ping, Li, Yuan, Xiaojun
core   +1 more source

An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials

Advanced Engineering Materials, EarlyView.
An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut, Pierre Le Berre, Hamdi Jaballah, Lukas Fink, Victor Poline, Richard Haettel, Stéphane Grenier, Gilbert Chahine, Ewen Bellec, Guillaume Buatier, Wilfried Hortschitz, Santa Pile, Thomas Schrefl, Nils Blanc, Yuan Hong, Thibaut Devillers, Nora M. Dempsey   +16 more
wiley   +1 more source

Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy

Journal of Synchrotron Radiation
Accurate 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, Victor Rogalev, Nigel Wilson, Mihai Duta, Christopher J. Reynolds, Jacob Filik, Thomas J. Penfold, Sofia Diaz-Moreno   +7 more
doaj   +1 more source

Experimental and Theoretical Studies of 1,3-diaminopropylene Derivatives as Potential Antioxidative Agents for Copper Nanoparticles in Hydrothermal System

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, Xueqing Zhang, Kan Wang, Lili Feng, Peng Huang, Yixia Zhang, Chunlei Zhang, Meng He, Xiao Zhi   +8 more
doaj   +1 more source

ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BYDEHYDROGENATION OF CH4IN PRESENCE OF O2OVER Cr2O3(0001)

Anales (Asociación Física Argentina), 2021
In this work we perform a theoretical study of dehydrogenation process of CH4on O2– in both molecular and dis-sociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT).
S. N. Hernández Guiance, I. D. Coria, I. M. Irurzun   +2 more
doaj   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

DFT Insights into the Structural, Mechanical, Electronic and Optical Properties of Novel InZnCl₃ and InCdCl₃ Chloro-Perovskites

Indonesian Journal of Chemistry
The ABX3 perovskite materials have recently emerged as one of the most promising materials for optoelectronic applications. In the present study, novel perovskites in the form of InZnCl3 and InCdCl3 are computationally investigated to determine their key
Redi Kristian Pingak, Zakarias Seba Ngara, Albert Zicko Johannes, Minsyahril Bukit, Jehunias Leonidas Tanesib, Fidelis Nitti, Hery Leo Sianturi, Bartholomeus Pasangka   +7 more
doaj   +1 more source