Results 101 to 110 of about 305,413 (295)

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

Auto‐Generated Valence States in Electrocatalysts for Boosting Oxygen and Hydrogen Evolution Kinetics in Alkaline Water/Alkaline Seawater/Simulated Seawater/Natural Seawater

Advanced Functional Materials, EarlyView.
This review systematically highlights the latest achievements in mixed‐valence states relevant to hydrogen and oxygen evolution reactions, providing essential insights into future directions and methods for large‐scale practical implementation. This critical review is expected to provide an overview of recent advancements in diverse valence‐state metal
Jitendra N. Tiwari, Gokul Bhaskaran, Krishan Kumar, Yun Suk Huh, Young‐Kyu Han   +4 more
wiley   +1 more source

Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study

مجلة بغداد للعلوم, 2016
Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility.
Baghdad Science Journal
doaj   +1 more source

A simplified density functional theory method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate

, 2013
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented.
Persson, Mats, Scivetti, Ivan
core   +2 more sources

From Single Atoms to Nanoparticles: Pathways Toward Efficient and Durable Pt/TiO2 Photocatalysts

Advanced Functional Materials, EarlyView.
Platinum single atoms on TiO2 nanosheets evolve into clusters and nanoparticles under ethanol photoreforming and thermal treatments. By controlling deposition and post‐treatments, particle size and location on specific facets are modulated. The study reveals how stability pathways determine efficiency, guiding the design of more durable photocatalysts.
Juan José Delgado, Enqi Bu, Yaning Han, Carlos López‐Cartes, Mónica Calatayud, Huiyan Pan, Xiaowei Chen   +6 more
wiley   +1 more source

Generalization of graph-based active learning relaxation strategies across materials

Machine Learning: Science and Technology
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of machine learning (
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R Kitchin, Rachel C Kurchin, Zachary W Ulissi   +8 more
doaj   +1 more source

Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods

Molecules, 2017
The exact knowledge of hydrogen atomic positions of O–H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry.
Michael G. Siskos, M. Iqbal Choudhary, Ioannis P. Gerothanassis   +2 more
doaj   +1 more source

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

First observation of bright solitons in bulk superfluid He-4

, 2018
The existence of bright solitons in bulk superfluid He-4 is demonstrated by time-resolved shadowgraph i maging experiments and density functional theory (DFT) calculations.
Ancilotto, Francesco, Eloranta, Jussi, Levy, David, Pimentel, Jessica   +3 more
core   +1 more source

Zwitterionic Self‐Assembled Monolayer for Simultaneous Noise Suppression and Hole Extraction in High‐Performance Near‐Infrared Organic Photodetectors

Advanced Functional Materials, EarlyView.
This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin, Gyeong Min Lee, Juyeon Shin, Jaewoong Kim, Tae Hyuk Kim, Do Yeon Kim, Myeong In Kim, Kyeounghak Kim, Jae Won Shim, In Hwan Jung   +9 more
wiley   +1 more source