Results 61 to 70 of about 764,877 (372)

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

Recent Advancements in Bulk Processing of Rare‐Earth‐Free Hard Magnetic Materials and Related Multiscale Simulations

Advanced Engineering Materials, EarlyView.
This article provides an overview of recent advancements in bulk processing of rare‐earth‐free hard magnetic materials. It also addresses related simulation approaches at different scales. The research on rare‐earth‐free magnetic materials has increased significantly in recent years, driven by supply chain issues, environmental and social concerns, and
Daniel Scheiber, Andrea Bachmaier
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

Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2020
In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan, M. Beemarao, K. Karthik, S. Ponnuswamy, K. Ravichandran   +4 more
doaj   +1 more source

Systematic beyond-DFT study of binary transition metal oxides [PDF]

npj Computational Materials, 2019
Various methods going beyond density functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated materials, but it
S. Mandal, K. Haule, K. Rabe, D. Vanderbilt   +3 more
semanticscholar   +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

Progress in Time-Dependent Density-Functional Theory

, 2011
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density ...
Casida M., Casida ME., Frenkel J., Gatti M, Li Z, M. Huix-Rotllant, M.E. Casida   +6 more
core   +2 more sources

Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities [PDF]

, 2010
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and
Adamo, Ahlrichs, Allen, Becke, Becke, Boese, Chai, Cybulski, Elstner, Grimme, Grzegorz Chałasiński, Grüning, Gutowski, Halkier, Hellmann, Heßelmann, Heßelmann, Janesko, Jansen, Jeziorski, Johnson, Jurečka, Korona, Lundqvist, Marcin Modrzejewski, Małgorzata M. Szczęśniak, Michał Hapka, Misquitta, Misquitta, Neumann, Peach, Perdew, Piotr S. Żuchowski, Rajchel, Rajchel, Rybak, Sadlej, Soldán, Stephens, Tawada, Toulouse, Tsuzuki, von Lilienfeld, Wu, Wu, Zhang, Zhao, Zimmerli, Ángyán, Łukasz Rajchel   +49 more
core   +3 more sources

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

Hybrid blind robust image watermarking technique based on DFT-DCT and Arnold transform [PDF]

Multimedia tools and applications, 2018
In this paper, a robust blind image watermarking method is proposed for copyright protection of digital images. This hybrid method relies on combining two well-known transforms that are the discrete Fourier transform (DFT) and the discrete cosine ...
Mohamed Hamidi, M. Haziti, H. Cherifi, M. Hassouni   +3 more
semanticscholar   +1 more source