Results 211 to 220 of about 21,300,669 (261)

Charge Transport in Solvated Donor-Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory. [PDF]

J Chem Theory Comput
Huang Z, Harris BS, Bakenhaster ST, Khatri R, Cheung MS, Dunietz BD, Baer MD, Geva E.   +7 more
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

Electronic structure reconstruction and low-energy optical response in La/Co-codoped BaTiO₃: a first-principles study. [PDF]

RSC Adv
Qiu J, Li C, Zhang C, Luo X.
europepmc   +1 more source

Materials‐Driven Additive Manufacturing for Electrical Machines: Qualification‐Oriented Design Beyond Geometric Freedom

Advanced Engineering Materials, EarlyView.
This perspective reframes additive manufacturing for electrical machines as a qualification‐limited materials and architecture design problem. It links process–structure–property–performance relationships to magnetic, conducting, dielectric, and thermal property windows, highlighting where AM can enable segmented magnetic circuits, permanent magnet ...
Dénes Fodor, Loránd Szabó
wiley   +1 more source

Boosting CO₂ Hydrogenation to Formic Acid Through Secondary Metal Promotion in Fe₃O-Based MOF Catalysts. [PDF]

J Comput Chem
Apilardmongkol P, Ratanasak M, Kongkaew S, Santiwarodom W, Kuamit T, Chokbunpiam T, Mulya F, Rungrotmongkol T, Hasegawa JY, Shigeta Y, Parasuk V.   +10 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

Learning Work Function via Implicit Reasoning on Electrostatic Potential Landscapes. [PDF]

Adv Sci (Weinh)
Wan H, Wu Y, Su T, Pan D.
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

Trajectory-Dependent Electronic Stopping in Simulations of Self-Ion Ranges in Elemental Semiconductors

Nuñez-Palacio R, Kiely G, Tamm A, Sand A.   +3 more
europepmc   +1 more source

Near Resonant Raman Optical Activity Study of the Complex Cation Tris(ethylenediamine)cobalt(III) in Water: Experiment and DFT Calculation. [PDF]

Chirality
Raju MS, Kordestani N, Duverger-Nédellec E, Danten Y, Rosa P, Hillard EA, Daugey N.   +6 more
europepmc   +1 more source