Results 211 to 220 of about 5,401,847 (247)

Morphology, Transport, and Dynamics of Protein Adsorption in Open‐Cell Metal Foam

Advanced Engineering Materials, EarlyView.
Stainless steel (SS) open‐cell foams are shown to adsorb more protein per unit area than previously reported 316L SS and chromium oxide surfaces under static and flow conditions. An integrated approach combining 3D pore imaging, flow simulation, and protein adsorption experiments characterizes the foam’s performance.
Chinmaya Prerana Inguva, Joseph Lavoie, Afsaneh Rabiei   +2 more
wiley   +1 more source

Controllable molecular generation with fine-tuned flow-matching model. [PDF]

Commun Chem
Wang K, Janet JP, Tibo A.
europepmc   +1 more source

Investigating the Low‐Temperature Phase Stability of the Binary Ta–W System

Advanced Engineering Materials, EarlyView.
Atomistic simulations show that the binary Ta–W system forms ordered intermetallic phases, B2‐TaW and D03‐TaW3, as 0 K ground states. Configurational entropy, however, lowers the free energy of the disordered bcc solid solution, which becomes the stable phase above about 400 K.
Klemens Lechner, Anna Sophie Jelinek, Velislava Terziyska, Peter Wagatha, Wolfram Knabl, Christian Mitterer, Helmut Clemens, David Holec   +7 more
wiley   +1 more source

Assessment of the variational quantum eigensolver (VQE) for bond dissociation of H 2 , H 3 + , and CH 5 +. [PDF]

J Mol Model
Marques de Lima A, Darlivam Rodrigues de Aguiar Silva E, Souza Teixeira E, Luiz Longo R.   +3 more
europepmc   +1 more source

Toward Full Interoperability in Materials Science: Integrating Workflows With Knowledge Graphs

Advanced Engineering Materials, EarlyView.
The connection of conceptual workflow design, portable execution, and ontology‐based semantics leading to provenance‐rich knowledge graphs are main contributors to interoperability in materials science and a prerequisite to AI‐assisted orchestration and for interoperable Materials Acceleration Platforms.
Jan Janssen, Osamu Waseda, Bernd Bayerlein, Simon Stier, Steffen Brinckmann, Abril Azócar Guzmán, Sarath Menon, Matthias A. Popp, Jesper R. Pedersen, Ivano E. Castelli, Jörg Waitelonis, Wolfgang Wenzel, Jörg Neugebauer, Jörg Schaarschmidt, Tilmann Hickel   +14 more
wiley   +1 more source

PockLigGPT: Pocket-Sequence-Conditioned Molecular Generation with GPTs and RL. [PDF]

J Chem Inf Model
Varas Pardo P, Marcos-Ayuso G, Ulzurrun E, Ríos Insua D, Campillo NE.   +4 more
europepmc   +1 more source

Supporting AI Readiness Through Digital Workflows in Materials Science

Advanced Engineering Materials, EarlyView.
Digitalization drives innovation in materials science by connecting data silos and turning heterogeneous processes into reusable research pipelines. Across 13 MaterialDigital projects, digital workflows reveal complementary pathways toward AI‐ready materials research, founded on structured data, persistent artifacts, executable orchestration, and ...
Marian Bruns, Lateef Abdul, Stephan Barth, Martin Glauer, Manuel Günther, Fabian Neuhaus, Jan‐Ole Perschewski, Thomas Bjarsch, Henrik Abel, Johannes Bosch, Niklas Meyer, Peter Hofmann, Marc Drechsler, Alexander Dyck, Dhanunjaya Kumar Nerella, Marvin Tegeler, Oleg Shchyglo, Ingo Steinbach, Timo Klecker, Henk Birkholz, Ehsan Borzabadi Farahani, Bernard Fedelich, Cetin Haftaoglu, Tarakeshwar Lakshmipathy, Elena Garcia Trelles, Christoph Schweizer, Reza Darvishi Kamachali, Lukas Koschmieder, Janin Eiken, Markus Apel, Sung‐Min Wi, Jiangdong Zhao, Andreas Fezer, Nicolas Christ, Patrick Schneider, Eldor Urinov, Veit Königer, Volker Knoblauch, Janik Harter, Thomas Seifert, Thitichai Janpheng, Florian Fuchs, Fabian Teichert, Jörg Schuster, Anke Bardehle, Andreas Limper, Ulrich Giese, Carlos Lucke, Mario Beiner, Christoph Gögelein, Lisa Leuchtenberger‐Engel, Christian Hopmann, Felix Wentzien, Heike Wittek, Benjamin Klie, Alexander Röhrs, Ludger Overmeyer, Achraf Atila, Marcel Sadowski, Leopold Talirz, Jan Janssen, Jesper R. Pedersen, Peter Beck, Tejs Vegge, Ivano E. Castelli, Wolfgang Wenzel, Tilmann Hickel, Jörg Schaarschmidt   +67 more
wiley   +1 more source

Integrating Coupled-Cluster Theory Within AI Workflows for Accurate Molecular Geometries. [PDF]

J Comput Chem
Akram S, Vogiatzis KD.
europepmc   +1 more source

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

Ultrasound-Assisted Deep Eutectic Solvent Extraction of Polysaccharides: Mechanistic Foundations, Structural Consequences, and Process Optimization. [PDF]

Polymers (Basel)
Cheong KL, Xu S, Yao W, Abdul Hafeez F, Sabir A, Aziz A, Cao Z, Veerabagu U.   +7 more
europepmc   +1 more source