Results 261 to 270 of about 174,741 (346)

Hexagonal Zn_1-xMg_xS sheds light on the lattice dynamics of atomic alloys. [PDF]

Sci Rep
Elmahjoubi A, Rao MN, Ivanov A, Postnikov AV, Polian A, Alhaddad T, Chaplot SL, Piovano A, Diliberto S, Michel S, Maillard A, Strzałkowski K, Pagès O.   +12 more
europepmc   +1 more source

Electride‐Induced Electronic Modulation of Ruthenium Catalyst for Highly Efficient Alkaline Hydrogen Evolution

Advanced Science, EarlyView.
Electrides offer unique opportunities as catalyst supports for hydrogen evolution reactions. This study presents an electride‐supported Ru/Nd2ScSi2 catalyst exhibiting outstanding hydrogen evolution reaction performance and excellent stability. Anionic Ru species on the electride surface facilitate water dissociation and optimize hydrogen adsorption ...
Zhiqi Wang, Jianan Su, Cheng Li, Yutong Gong, Hideo Hosono, Junjie Wang   +5 more
wiley   +1 more source

The First Principal Calculation of the Temperature-Dependent Crystalline Defect Evolution in UN. [PDF]

Materials (Basel)
Lu Y, Sun T, Li Z, Qian Y, Chen C, Yu L, Pan Z, Wang J, Yang K.   +8 more
europepmc   +1 more source

A compilation of ab-initio calculations of embrittling potencies in binary metallic alloys

, 2015
Michael A. Gibson, Christopher A. Schuh
openalex   +1 more source

Machine Learning for Designing Perovskites and Perovskite‐Inspired Solar Materials: Emerging Opportunities and Challenges

Advanced Science, EarlyView.
This review offers a comprehensive comparison between perovskites and perovskite‐inspired materials (PIMs), focusing on their crystal structures, electronic properties, and chemical compositions. It evaluates the applicability of machine learning (ML) descriptors and models across both material classes.
Yangfan Zhang, Yiming Xia, Ali Shakiba, Hongrui Zhang, Xiaojing Hao, Priyank V. Kumar, Mahesh P. Suryawanshi   +6 more
wiley   +1 more source

Chemical Bonding in Monosubstituted Aromatic Molecules from Full-Valence Modern Ab Initio Valence Bond Calculations. [PDF]

J Phys Chem A
Barbosa AGH, Monteiro JGS.
europepmc   +1 more source

Ab initio calculation of the Zn isotope effect in phosphates, citrates, and malates and applications to plants and soil. [PDF]

PLoS One, 2012
Fujii T, Albarède F.
europepmc   +1 more source

Quantifying Strain and Its Effect on Charge Transport in Ge/Si Core/Shell Nanowires

Advanced Science, EarlyView.
This work demonstrates strain engineering in Ge/Si core–shell nanowires (CS NWs) by tuning the Ge core‐Si shell dimensions. Polarization‐resolved µ‐Raman and geometrical phase analysis quantify the resulting strain. Electronic transport measurements demonstrate record hole mobilities up to 25 400 cm2/Vs, highlighting these Ge/Si CS NWs as a promising ...
Aswathi K. Sivan, Nicolas Forrer, Aakash Shandilya, Yang Liu, Janica Böhler, Alexander Vogel, Arianna Nigro, Pierre Chevalier Kwon, Artemii Efimov, Ilya Golokolenov, Gerard Gadea, Riccardo Rurali, Andreas Baumgartner, Dominik M. Zumbühl, Ilaria Zardo   +14 more
wiley   +1 more source

Effect of Disorder on the Emission Spectra of Er³⁺, Tm³⁺, and Yb³⁺-Doped β‑NaYF₄: Quantum Chemical and Experimental Results. [PDF]

J Phys Chem C Nanomater Interfaces
Conrad CS, Behnle S, Hemmer E, Fink RF.
europepmc   +1 more source

Unsaturated Coordination Oxygen in Zn─V─O Vacancy Clusters Enables Superb Zinc Storage Capability

Advanced Science, EarlyView.
Zn3(VO4)2 with Zn─V─O vacancy clusters was synthesized and innovatively applied as cathode material in aqueous Zn‐ion batteries. In‐situ XRD, HRTEM and ab initio molecular dynamics simulations unveil the double reaction mechanism of zinc ions. Adsorption of zinc ions on unsaturated coordination O and H+ on O in ‐VO4 contributes to the main capacity. It
Yulong Chi, Fulong Li, Yangxian Wang, Longwei Li, Haolin Li, Xiaodong Shi, Xinlong Tian, Yihui Zou, Dongjiang Yang   +8 more
wiley   +1 more source