Results 61 to 70 of about 10,775,451 (214)

Comparative assessment of crystallographic and cryo‐EM models in the Protein Data Bank

FEBS Open Bio, EarlyView.
Raw data obtained by X‐ray crystallography or cryo‐EM result in experimental maps, ultimately fitted by atomic models. Although the physical principles are different, the final results can be viewed, compared, and evaluated in the same way. With cryogenic electron microscopy (cryo‐EM) on track to surpass X‐ray crystallography as the preferred method ...
Alexander Wlodawer, Pawel Rubach, Zbigniew Dauter, Wojciech Dec, Dariusz Brzezinski, Marta Kulik, Wladek Minor, Mariusz Jaskolski   +7 more
wiley   +1 more source

Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1

FEBS Open Bio, EarlyView.
The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn, Artur Osyczka, Marcin Sarewicz   +2 more
wiley   +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

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Molecular modeling for physical property prediction [PDF]

, 2006
Multiscale modeling is becoming the standard approach for process study in a broader framework that promotes computer aided integrated product and process design.
Joulia, Xavier, Gerbaud, Vincent
core  

From molecules to data: the emerging impact of chemoinformatics in chemistry

Journal of Cheminformatics
Chemoinformatics is a rapidly advancing field that integrates chemistry, computer science, and data analysis to enhance the study and application of chemical systems.
Anup Basnet Chetry, Keisuke Ohto
doaj   +1 more source

The PRIMA Thesaurus for Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa, Alexey Boubnov, Dario De Angelis, Catriona Eschke, Maximilian Kabbe, Felix Kraus, Mirco Panighel, Richard Thelen, Davide Valentinis   +8 more
wiley   +1 more source

Thermal transport in Ag 8 T S 6 ( T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study

Journal of Materials Chemistry A
Published by RSC, London ˜[u.a.]œ
Bustamante, Joana, Ghata, Anupama, Naik, Aakash A., Ertural, Christina, Ueltzen, Katharina, Zeier, Wolfgang G., George, Janine   +6 more
openaire   +4 more sources

FastNano Liquid: An Automated Platform for Small‐Angle X‐ray Scattering‐Based Materials Discovery

Advanced Engineering Materials, EarlyView.
We present FastNano Liquid, an automated small‐ and wide‐angle X‐ray scattering platform for the combined synthesis and characterization of (nano)materials. The platform is coupled to varied reactor workflows for both in situ studies of reaction kinetics and ex situ screening of synthesis conditions to support machine learning‐guided exploration ...
Pierre‐Baptiste Flandrin, Émeline Cournède, Jens Krarup, Michael Lesa, Foyzul Hasan, Amandine Séné, Arnaud Lahouati, David Benhaiem, Jérémie‐Luc Sanchez, Simon Delacroix, Thierry Gacoin, Fabienne Testard, Damien Faivre, David Carriere, Corinne Chevallard, Olivier Taché, Mark A. Levenstein   +16 more
wiley   +1 more source

A Review on Vehicle Tire Elastomers and Tire Wear Particles: Composition, Degradation Mechanisms, Analytical Methods, and Predictive Multiscale Computational Modeling

Advances in Polymer Technology
The study of the properties, chemical composition, and degradation patterns of rubber materials used in vehicle tires remains a complex and interdisciplinary task.
Roman Tangalychev, Vasilii Korotenko, Valentin Ivanov   +2 more
doaj   +1 more source