Results 201 to 210 of about 534,393 (266)

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

SCF Framework, HF Stability, and RPA Correlation for Jordan-Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies. [PDF]

J Chem Theory Comput
Tabrizi SG, Henderson TM, Kühne TD, Scuseria GE.   +3 more
europepmc   +1 more source

Electrochemical Behavior of Flame‐Sprayed Sc‐Doped AlCoCrFeMo High‐Entropy Alloy Coatings in 3.5% Sodium Chloride Solution

Advanced Engineering Materials, EarlyView.
Scandium (Sc)‐doped AlCoCrFeMo HEA coatings are fabricated via flame spraying with 0.1, 0.3, and 0.5 wt% Sc additions. Among these, the HEA‐Sc0.3 coating exhibits the highest corrosion resistance, indicated by a more positive corrosion potential and lower current density.
Pankaj Kumar, Akash Vyas, Mohammad Aatif Qazi, Nashit Jalal, Maria Ophelia Jarligo, Mostafa Yakout, Jing Liu, André McDonald   +7 more
wiley   +1 more source

Strong exciton coupling: a practical toolbox for computing interaction energies, wavefunctions, and optical spectra.

Chem Soc Rev
Ringström R, Hashemi SR, Liang Y, Hestand NJ, Börjesson K.   +4 more
europepmc   +1 more source

Tailoring Interfacial Bonding in PEEK Composites via Custom Macromolecular Silane Coupling Agents: From Synthesis to Enhanced Thermomechanical Properties. [PDF]

Materials (Basel)
Li J, Li X, Liang Z, Fan H, Ma Q.
europepmc   +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 complex interplay of various intracellular motifs determines G protein binding and activation of muscarinic receptors. [PDF]

Sci Rep
Kirchhofer SB, Jelinek V, Klingelhöfer K, Krett AL, Bünemann M.   +4 more
europepmc   +1 more source

Natural Bone‐Derived Ceramic Scaffolds Functionalized with Chitosan‐Gold, Chitosan‐Magnesium, and Chitosan‐Zinc for Enhanced Antibacterial Activity

Advanced Engineering Materials, EarlyView.
This study reports the development of antibacterial ceramic scaffolds derived from natural bovine bone. The bones were processed through sequential boiling and hydrogen peroxide treatment to remove organic matter, producing porous, mineral‐rich scaffolds.
Mohamad Hassan Taherian, Anh Thi Le, Anh Thi Van Le, Dung My Thi Dang, Tin Chanh Duc Doan, Chien Mau Dang, Martin Bolduc   +6 more
wiley   +1 more source

Photoinduced Cross-Metal Charge Transfer over Dual-Atom Z‑Scheme Catalysts Governing Cooperative Urea Synthesis from CO₂ and N₂. [PDF]

JACS Au
Lin CB, Sun FL, Chen WX, Zhao J, Wong MW, Zhuang GL.   +5 more
europepmc   +1 more source

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source