Results 81 to 90 of about 1,035,532 (286)

Cathodic Cage Plasma Deposition of Nanostructured Cu–Fe–Se Coatings on Poly(methyl Methacrylate)

Advanced Engineering Materials, EarlyView.
Nanostructured Cu–Fe–Se coatings are deposited on PMMA by a modified cathodic cage plasma process, enabling low‐temperature deposition on polymer substrates. A transition from discontinuous to compact morphology is observed with temperature, with optimal properties at 200°C, where improved CuFeSe2‐type bonding, lowest sheet resistance, and favorable ...
V. S. S. Sobrinho, M. Naeem, T. H. C. Costa, M. S. Libório, J. C. A. Queiroz, C. B. B. Luna, R. R. M. Sousa, P. S. Vieira, E. M. Araújo   +8 more
wiley   +1 more source

Automated chemical resonance generation and structure filtration for kinetic modeling

, 2019
© 2019 Wiley Periodicals, Inc. This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and
Green, William H., Liu, Mengjie, Grinberg Dana, Alon, Green, William H, Mengjie Liu, Alon Grinberg Dana, William H. Green   +6 more
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

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

Scientific Data, 2023
Fast and accurate calculation of intermolecular interaction energies is desirable for understanding many chemical and biological processes, including the binding of small molecules to proteins.
Steven A. Spronk, Zachary L. Glick, Derek P. Metcalf, C. David Sherrill, Daniel L. Cheney   +4 more
doaj   +1 more source

A Dislocation Perspective on Strength and Toughness in Ceramics

Advanced Engineering Materials, EarlyView.
Dislocations in ceramics enjoy a long but yet under‐appreciated history. The three research waves for dislocations in ceramics highlight the topic evolution over the last 90 years. This review focuses on the impact of dislocation on strength and toughness in ceramics.
Xufei Fang
wiley   +1 more source

Investigation of the process of polymer stabilization of mixed iron oxide with amylopectin

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this work, samples of mixed nanoscale iron oxide stabilized with amylopectin were obtained by chemical precipitation in an aqueous medium. This compound has a wide range of applications in biomedical technologies, energy storage and conversion ...
A.A. Nagdalian, P.S. Leontiev, A.B. Golik, A.S. Askerova, A.M. Serov, A.V. Tatov   +5 more
doaj   +1 more source

Quantum Chemical Modeling of Binuclear Zinc Enzymes [Elektronisk resurs]

, 2008
In the present thesis, the reaction mechanisms of several di-zinc hydrolases have been explored using quantum chemical modeling of the enzyme active sites. The studied enzymes are phosphotriesterase (PTE), aminopeptidase from Aeromonas proteolytica (AAP),
Chen, Shilu,, Himo, Fahmi,, De Gioia, Luca,   +2 more
core  

Machine learning quantum-chemical bond scission in thermosets under extreme deformation

, 2023
Despite growing interest in polymers under extreme conditions, most atomistic molecular dynamics simulations cannot describe the bond scission events underlying failure modes in polymer networks undergoing large strains.
Nicholas, Jackson, Zheng, Yu
core   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Real-time chiral dynamics at finite temperature from quantum simulation

Journal of High Energy Physics
In this study, we explore the real-time dynamics of the chiral magnetic effect (CME) at a finite temperature in the (1+1)-dimensional QED, the massive Schwinger model.
Kazuki Ikeda, Zhong-Bo Kang, Dmitri E. Kharzeev, Wenyang Qian, Fanyi Zhao   +4 more
doaj   +1 more source