Results 171 to 180 of about 764,877 (372)

Crystal and Molecular Structure of dl-Serine Hydrochloride Studied by X-Ray Diffraction, Low-Temperature Fourier Transform Infrared Spectroscopy and DFT(B3LYP) Calculations [PDF]

, 2008
S. Jarmelo, Igor Reva, Mark Rozenberg, Manuela Ramos Silva, Α. Matos Beja, Rui Fausto   +5 more
openalex   +1 more source

On‐Surface Indigo‐Based Bimolecular Coordination Networks with Programmable Regular or Vitreous Structure

Advanced Functional Materials, EarlyView.
A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu, Ritam Chakraborty, Biao Yang, Dennis Meier, Joachim Reichert, Svetlana Klyatskaya, Mario Ruben, Shobhana Narasimhan, Johannes V. Barth, Anthoula C. Papageorgiou   +9 more
wiley   +1 more source

Unveiling the Potential of Graphene and Graphyne Electrodes in Lithium-Ion Batteries: A Dft Modeling Approach

, 2023
Raul E. Dias, Alexandre L. Magalhães
openalex   +1 more source

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

Tunable Coordination Number in Non‐Metal‐Introduced Copper Catalysts Enables High‐Performance Electrochemical CO2 Reduction to C2 Products

Advanced Functional Materials, EarlyView.
Copper catalysts introduced with different non‐metallic elements regulating the coordination number of Cu are prepared by magnetron sputtering. Reducing the Cu coordination number enhances C─C coupling and boosts C2+ product selectivity, by lowering the energy barrier for the *CO → *CHO conversion step. The optimized Si‐doped Cu catalyst achieves a C2+
Xiaoye Du, Bo Gao, Yixuan Yang, Young In Jo, Dan Qian, Chunhui Xiao, Shujiang Ding, Zhongxiao Song, Ki Tae Nam   +8 more
wiley   +1 more source

Encapsulating Zinc Powder in MXene/Silk Scaffolds with Zincophilic‐Hydrophobic Polymer for Flexible Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work develops flexible zinc‐ion batteries (FZIBs) using a zincophilic/hydrophobic polymer (thermoplastic polycarbonate‐based polyurethane, TPCU) to protect Zn powder anodes and MXene/Silk (MXS) as flexible current collectors. The designed TPCU‐ZnP@MXS structure enables uniform Zn deposition, yielding dendrite‐free anodes with stable cycling ...
Zixuan Yang, Zhiyu Wang, Junlun Cao, Han Wang, Weiwei Lei, Jingliang Li, Joselito M. Razal, Xungai Wang, Dan Liu   +8 more
wiley   +1 more source

An Ultra‐Robust Memristor Based on Vertically Aligned Nanocomposite with Highly Defective Vertical Channels for Neuromorphic Computing

Advanced Functional Materials, EarlyView.
An ultra‐robust memristor based on SrTiO3‐CeO2 (S‐C) vertically aligned nanocomposite (VAN) achieving exceptional endurance of 1012 switching cycles via interface engineering. Artificial neural networks (ANNs) integrated with S‐C VAN memristors exhibit high training accuracy across multiple datasets.
Zedong Hu, Hongyi Dou, Jeremy B. Gan, Cun Li, Xuanyu Sheng, Juanjuan Lu, Abhijeet Choudhury, Jialong Huang, Yizhi Zhang, Zhongxia Shang, Ye Cao, Xinghang Zhang, Haiyan Wang   +12 more
wiley   +1 more source

Simulation of Heme using DFT+U: a step toward accurate spin-state energetics [PDF]

, 2007
Damián A. Scherlis, Matteo Cococcioni, Patrick H.‐L. Sit, Nicola Marzari   +3 more
openalex   +1 more source

Thermochemical activation of CO2 into syngas over ceria-supported niobium oxide catalyst: An integrated experimental-DFT study

, 2022
Kourosh Razmgar, Toyin Shittu, Ibukun Oluwoye, Abbas Khaleel, Gamini Senanayake, Mohammednoor Altarawneh   +5 more
openalex   +1 more source

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.

Journal of Chemical Theory and Computation, 2017
Felix A. Faber, Luke Hutchison, B. Huang, J. Gilmer, S. Schoenholz, George E. Dahl, O. Vinyals, S. Kearnes, Patrick F. Riley, O. V. Lilienfeld, Acs Paragon, Plus Environment   +11 more
semanticscholar   +1 more source