Results 81 to 90 of about 390,156 (271)

Theoretical Investigation of the Magnetoelectric Properties of Bi2NiTiO6

, 2017
We report the first principle investigations on the structural, electronic, magnetic and ferroelectric properties of a Pb free double perovskite multiferroic Bi2NiTiO6 using density functional theory within the general gradient approximation (GGA) and ...
Patra, Lokanath, Ravindran, P.
core   +1 more source

Non-covalent interactions descriptor using experimental electron densities [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2011
Non covalent interactions (NCI) play a crucial role in biology (protein-drug recognition) and in the design of new materials (selfassembly). A novel electron density (ED) based descriptor of non covalent interaction was proposed in 2010 by Johnson et al.[1].
G. Saleh, C. Gatti, L. Lo Presti, J. Contreras Garcia   +3 more
openaire   +5 more sources

C2α‐carbanion‐protonating glutamate discloses tradeoffs between substrate accommodation and reaction rate in actinobacterial 2‐hydroxyacyl‐CoA lyase

FEBS Open Bio, EarlyView.
Enzymes of the 2‐hydroxyacyl‐CoA lyase group catalyze the condensation of formyl‐CoA with aldehydes or ketones. Thus, by structural adaptation of active sites, practically any pharmaceutically and industrially important 2‐hydroxyacid could be biotechnologically synthesized. Combining crystal structure analysis, active site mutations and kinetic assays,
Michael Zahn, Barbara Seroka, Ryszard Lazny, Zenon Lotowski, Thore Rohwerder   +4 more
wiley   +1 more source

Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: C$_{28}$C and (C$_{28})_{2}$

, 1995
We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure.
A. Antonelli, B. I. Dunlap, D. Bylander, E. Kaxiras, Efthimios Kaxiras, F. D. Murnaghan, G. Bachelet, H. J. Monkhorst, H. Kroto, J. Perdew, J. Perdew, K. Jackson, L. Kleinman, L. Sham, Linda M. Zeger, M. Hybertsen, M. Pederson, O. L. Anderson, O.D. Häberlen, P. Hohenberg, R. Car, R. Godby, T. Guo, T. Guo, W. Kohn, Yu-Min Juan   +25 more
core   +1 more source

Mechanochemical Synthesis and Characterization of Nanostructured ErB4 and NdB4 Rare‐Earth Tetraborides

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur, Faruk Kaya, Bora Derin, Mustafa Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları   +5 more
wiley   +1 more source

Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation

, 2011
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation.
Alfè, Allwardt, Ashbrook, B. Guillot, Bachelet, Bader, Becke, Benoit, Car, Charpentier, Clark, Clark, Courtial, de Koker, de Koker, Dirken, Guillot, Hawthorne, Heaton, Hohenberg, Hudon, Hutter, Ispas, Karki, Karki, Kleinman, Knoche, Kohn, Lee, Lee, Lee, Lee, Lee, Lee, Lee, Levien, Liu, Marzari, Mulliken, Mysen, N. Sator, Neuville, R. Vuilleumier, Resta, Rotenberg, Saksaengwijit, Saksaengwijit, Sarnthein, Silvestrelli, Silvestrelli, Silvestrelli, Stebbins, Stebbins, Stixrude, Taniguchi, Troullier, Vanderbilt, Vermillion, Vuilleumier, Wan, Wannier, Wu, Wu   +62 more
core   +1 more source

Is Young's Modulus a Critical Coating Property Determining Fouling‐Release Performance of Marine Coatings?

Advanced Engineering Materials, EarlyView.
The release of foulers from protective marine coatings is determined by several interrelated material properties, including the strength of Young's modulus, the flexibility of chain segments, the surface free energy, and the magnitude of hydrodynamic stress.
Johann C. Schaal, Andreas Brinkmann, Andreas Hartwig   +2 more
wiley   +1 more source

Biocompatible conjugation for biodegradable hydrogels as drug and cell scaffolds

Cogent Engineering, 2020
Biodegradable and biocompatible hydrogels have many different applications in the field of biomedicine. The hydrogels could be utilized as drug carriers and cell scaffolds for drug delivery and tissue engineering.
Ming Fan, Huaping Tan
doaj   +1 more source

Can Ti‐Based MXenes Serve as Solid Lubricants for Brake Applications? A Tribological Study

Advanced Engineering Materials, EarlyView.
This study explores the first implementation of Ti‐based MXenes materials in brake pad friction composite material. The resulting composite material exhibits a 48% reduction in the wear rate; alongside significant improvements are observed for thermal and mechanical properties.
Eslam Mahmoud, Jakob Gruber, Hakan Göçerler, Pierluigi Bilotto, Christian Gierl‐Mayer, Elham Loni, Michael Naguib, Carsten Gachot   +7 more
wiley   +1 more source

Eliashberg-type equations for correlated superconductors

, 1996
The derivation of the Eliashberg -- type equations for a superconductor with strong correlations and electron--phonon interaction has been presented.
A. Jezowski, Ch. M Tien, D. G. Hinks, D. M. Newns, D. N. Zubarev, F. Marsiglio, G. Kotliar, G. M. Eliashberg, H. A. Mook, H. J. Bornemann, H. Kim, H. Kim, H. Namatame, J. Chrzanowski, J. H. Kim, J. H. Nickel, J. K. Freericks, J. L. Cohn, J. Zielinski, J. Zielinski, J. Zielinski, K. Alex Muller, K. I. Wysokinski, K. I. Wysokinski, K. I. Wysokinski, Karol I. Wysokinski, L. Puig-Puig, M. Arai, M. E. Reeves, M. Grilli, M. Grilli, M. L. Kulić, M. Mierzejewski, N. M. Plakida, Piers Coleman, R. Zeyher, S. Barisic, S. L. Cooper, S. V. Vonskovsky, U. Trapper, V. L. Ginzburg, Y. Nambu, Z. K. Petru   +42 more
core   +1 more source