Results 81 to 90 of about 176,963 (294)

Emergent Spin‐Glass Behavior in an Iron(II)‐Based Metal–Organic Framework Glass

Advanced Functional Materials, EarlyView.
A one‐pot, solvent‐free synthesis yields an Fe2+‐based metal‐organic framework (MOF) glass featuring a continuous random network structure. The material exhibits spin‐glass freezing at 14 K, driven by topological‐disorder and short‐range magnetic frustration, showcasing the potential of MOF glasses as a plattform for cooperative magnetic phenomena in ...
Chinmoy Das, Soma Salamon, Joachim Landers, Jan‐Benedikt Weiß, Wen‐Long Xue, Pascal Kolodzeiski, Roman Pallach, Heiko Wende, Sebastian Henke   +8 more
wiley   +1 more source

Unraveling the Mg Loss Mechanism and Degradation Kinetics in Thermoelectric n‐Type Mg2Si‐Mg2Sn Solid Solutions

Advanced Functional Materials, EarlyView.
Mg‐based thermoelectrics are among the most promising candidates for power generation applications but their performance is compromised by Mg loss at device operation temperatures due to the higher chemical potential of Mg (μMg${\mu}_{\mathrm{Mg}}$) inside the material compared to the environment.
Aryan Sankhla, Eckhard Mueller, Johannes de Boor   +2 more
wiley   +1 more source

‘Oxygen Bound to Magnesium’ as High Voltage Redox Center Causes Sloping of the Potential Profile in Mg‐Doped Layered Oxides for Na‐Ion Batteries

Advanced Functional Materials, EarlyView.
Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li, Konstantin Köster, Katherine A. Mazzio, Yanan Sun, Annica I. Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba San Jose Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm   +12 more
wiley   +1 more source

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

Beilstein Journal of Nanotechnology
High mechanical strength, excellent thermal and electrical conductivity, and tunable properties make two-dimensional (2D) materials attractive for various applications.
Kamal Kumar, Nora H. de Leeuw, Jost Adam, Abhishek Kumar Mishra   +3 more
doaj   +1 more source

Pyrazoline derivatives as possible corrosion inhibitors for mild steel in acidic media: A combined experimental and theoretical approach

Cogent Engineering, 2018
Various experimental and theoretical methods have been employed to study the effectiveness of two pyrazoline derivatives namely, 2-(4-(5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid (P1) and 2-(4-(5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3 ...
Hassane Lgaz, Rachid Salghi, Abdelkarim Chaouiki, Shubhalaxmi, Shehdeh Jodeh, K. Subrahmanya Bhat   +5 more
doaj   +1 more source

Tuning the Electronic Structure and Spin State of Fe─N─C Catalysts Using an Axial Oxygen Ligand and Fe Clusters for High‐Efficiency Rechargeable Zinc–Air Batteries

Advanced Functional Materials, EarlyView.
A FeN4─O/Clu@NC‐0.1Ac catalyst containing atomically‐dispersed FeN4─O sites (medium‐spin Fe2+) and Fe clusters delivered a half‐wave potential of 0.89 V for ORR and an overpotential of 330 mV at 10 mA cm−2 for OER in 0.1 m KOH. When the catalyst was used in a rechargeable Zn–air battery, a power density of 284.5 mW cm−2 was achieved with excellent ...
Yongfang Zhou, Yu Mao, Mengyao Chang, Ziyun Wang, Wenke Xie, Cuizhu Ye, Shanghai Wei, Lars Thomsen, Geoffrey I. N. Waterhouse   +8 more
wiley   +1 more source

DFT with NN

, 2021
DFT with NN, example neural networks as per "Discrete Fourier Transform with Neural Networks", VTC Fall 2021.
openaire   +2 more sources

DFT Optimised Structures

, 2021
Christopher Keegan
openalex   +1 more source

Synergistic Compatibilization of CsPbBr3 Perovskites and HfO2 Nanocrystals for Hybrid Sensitized Nanoscintillators

Advanced Functional Materials, EarlyView.
Lead halide perovskite nanocrystals are promising scintillators but suffer from reabsorption losses and limited compatibility with high‐Z additives. Hybridization of CsPbBr3 nanocrystals with PbBr2‐passivated HfO2 nanoparticle sensitizers, achieved during or after synthesis, produces stable composites with maintained optical quality, improved ...
Francesco Bruni, Saptarshi Chakraborty, Andrea Fratelli, Abdessamad El Adel, Jordi Llusar, Francesco Carulli, Matteo L. Zaffalon, Chenger Wang, Vojtech Zabloudil, Etiennette Auffray, Francesco Meinardi, Leonardo Poletti, Laura Lazzarini, Daniela Manno, Anna Galli, Francesca Rossi, Ivan Infante, Sergio Brovelli   +17 more
wiley   +1 more source

Electronic properties and passivation mechanism of AlGaN/GaN heterojunction with vacancies: a DFT study [PDF]

, 2023
Leilei Li, Shanshan He, Yuhang Tu, Bingrui Guo, Fei Liu, Shan He, Qiuhong Li, Donghui Guo   +7 more
openalex   +1 more source