Results 211 to 220 of about 8,482,913 (303)

Assessing Constrained Nuclear-Electronic Orbital Theory for the Floppy CH5+ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra. [PDF]

J Phys Chem A
Wang Y, Chen Z, Zhang Y, Sibert EL, Yang Y.   +4 more
europepmc   +1 more source

Impact of MgO Additions on the Oxidation Resistance and Compression Behavior of Vanadium Alloys

Advanced Engineering Materials, EarlyView.
An increase in oxidation resistance at 600 °C is achieved for alloys containing more than 2.5 wt.% MgO. It has been established that, along with V2O5, MgO6V2, and Mg2O7V2 are formed, which are presumed to enhance oxidative stability. Furthermore, the possible transformation of Mg‐vanadates through reaction with CO2, which presumably occurs in this ...
Ievgen Solodkyi, Mathias Galetz, Georg Hasemann, Fabian Lanoy, Emma White, Manja Krüger   +5 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

Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy

Advanced Engineering Materials, EarlyView.
Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang, Jianxiang Zhao, Zhaoqi Chen, Hao Gong, Yinsen Yan, Junlei Tao, Yong Yang   +6 more
wiley   +1 more source

Exact-Factorization Framework for Electron-Nuclear Dynamics in Electromagnetic Fields. [PDF]

J Chem Theory Comput
Nazarov VU, Gross EKU.
europepmc   +1 more source

Influence of TiC and TiN Ceramic Reinforcements on the Microstructure, Thermal Expansion Behavior, and Tensile Properties of Invar 36 Manufactured by Laser Powder Bed Fusion

Advanced Engineering Materials, EarlyView.
This study examines Invar composites reinforced with titanium carbide (TiC) and titanium nitride (TiN) using laser powder bed fusion (LPBF). It presents the influence of reinforcements on microstructure, tensile properties, and thermal expansion. Results show that TiC effectively strengthens Invar while maintaining low thermal expansion, whereas TiN ...
Ayodeji Nathaniel Oyedeji, Natasha Sacks, Johannes Pötschke, Björn Matthey   +3 more
wiley   +1 more source

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

Leveraging Symbolic Artificial Intelligence and Fuzzy Logic for Materials Science: A Review of Methods, Challenges, and Applications to Scarce and Imperfect Experimental Data

Advanced Engineering Materials, EarlyView.
This article explores the transformative potential of symbolic artificial intelligence (AI) in the field of materials science, particularly in leveraging experimental data. The article presents several symbolic AI models and discusses their applications in materials science.
Ahmed Amrani, Mohamed‐Ali Belloum, Laurence Boudet, Valentin Fouillard, Edwin Friedmann, Guillaume Lacharme, Ali Mahmoud, Jean‐Philippe Poli   +7 more
wiley   +1 more source

Complexity of Nuclear States for ⁴⁸Ca. [PDF]

Entropy (Basel)
López-Hernández L, Bustillos DAL, Vargas CE, Velázquez V.   +3 more
europepmc   +1 more source