Results 171 to 180 of about 1,493,686 (274)

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs. [PDF]

Molecules, 2019
Flores-Holguín N, Frau J, Glossman-Mitnik D.   +2 more
europepmc   +1 more source

Decoding Synergistic Pathways in Bimetallic MOFs for Advanced Oxidation Processes

Advanced Materials, EarlyView.
This review presents a unified framework linking metal pairing and framework design with electronic structure, redox cycling, oxidant activation, reactive‐species generation, and catalytic performance across photocatalytic and oxidant‐based BMOF‐AOPs. The resulting design principles guide the development of hydrolytically stable and efficient BMOFs for
Karim El‐Naggar, Huayang Zhang, Shaobin Wang   +2 more
wiley   +1 more source

The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations. [PDF]

Chem Sci, 2019
Bettens T, Alonso M, Geerlings P, De Proft F.   +3 more
europepmc   +1 more source

Spatial‐Compatibility‐Assisted Molecular Intercalation in MXenes

Advanced Materials, EarlyView.
This work demonstrates a solvent–free NH4F–mediated route for simultaneous Al removal and molecular intercalation in MXenes. Intercalants are selected by comparing their crystallographic X, Y, and Z dimensions with the MXene interlayer spacing, establishing a spatial‐compatibility criterion that rationalizes guest–host matching and enables predictive ...
Minhao Sheng, Xiaoqing Bin, Xiangyang Liu, Yingji Zhao, Wenxiu Que, Yusuke Asakura, Yusuke Yamauchi   +6 more
wiley   +1 more source

Cooperative Goniopolar and Anomalous Nernst Transverse Thermoelectricity in Kagome Magnets

Advanced Materials, EarlyView.
A cooperative transverse thermoelectric mechanism is realized in kagome magnets, where axis‐dependent goniopolar effects and Berry curvature‐driven anomalous Nernst coexist within the same energy window. In MgMn6Sn6, this intrinsic synergy yields a record room‐temperature transverse thermopower of 15.6 µV K−1, establishing a general strategy for high ...
Honghui Wang, Xiaolong Feng, Haihua Hu, Xuemin Shi, Ralf Koban, Walter Schnelle, Wenzhi Peng, Dazhi Hou, Jianjun Ying, Bin He, Yu Pan, Xiaoyuan Zhou, Claudia Felser   +12 more
wiley   +1 more source

Toward Pore‐Engineered 3D‐Printed Materials for Sorption Water Harvesting, Interfacial Evaporation, and Radiative Cooling

Advanced Materials, EarlyView.
Water harvesting, radiative cooling, and interfacial solar evaporation are fundamentally governed by coupled heat, mass, and light transport processes. These processes are mediated by pore architecture, including pore size, connectivity, and hierarchical organization.
Dejan J. Trajkovski, Higgins M. Wilson, Abdallah Y. M. Ali, Jiaxing Xu, Ruzhu Wang, Primož Poredoš   +5 more
wiley   +1 more source

Topological Spin‐Texture Transitions in van der Waals Magnets Revealed by X‐Ray Fourier Transform Holography

Advanced Materials, EarlyView.
Applied here for the first time to a 2D material, high‐resolution synchrotron x‐ray Fourier transform holography directly images topological spin textures in Fe3GeTe2. Combined with atomistic tight‐binding simulations including itinerant electrons and Rashba spin‐orbit coupling, the approach reveals labyrinth, skyrmion, and mixed phases, and uncovers ...
Sourav Chowdhury, Soumyaranjan Dash, Michael Schneider, Christopher Klose, Chithra H. Sharma, Lisa‐Marie Kern, Tim A. Butcher, Josefin Fuchs, Santanu Pakhira, Samik DuttaGupta, Takashi Taniguchi, Kenji Watanabe, Sujit Das, Sanjeev Kumar, Bastian Pfau, Amir‐Abbas Haghighirad, Moritz Hoesch   +16 more
wiley   +1 more source

Efficient Coefficient Store in Decomposed DFT/FFT Architectures for On-Board Processors

, 2013
Fast Fourier Transform (FFT) and Discrete Fourier Transform (DFT) are the two very important building blocks of an On-Board Processor (OBP). Not only to enable processing in the frequency domain but also to perform demultiplexing/multiplexing tasks ...
Morling, R.C.S., Brown, S., Angeletti, P., Kale, I., Cetinsel, S., Coskun, A., Hughes, R.   +6 more
core  

Atom–Cluster Synergy in Scalable Fe–Ru Dual‐Site Architectures Accelerates Alkaline Hydrogen Evolution

Advanced Materials, EarlyView.
A mechanochemically synthesized dual‐site electrocatalyst (RuNC@Fe1NC) accelerates alkaline hydrogen evolution via atomic‐level spatial decoupling. Oxophilic Fe single atoms effectively dissociate water, while adjacent Ru nanoclusters rapidly recombine hydrogen.
Jae‐Hoon Baek, Seong Hyeon Kweon, Sun Gwan Cha, Se Jung Lee, Jinwoo Baek, Dong Hyeok Kwon, Hojeong Lee, Youngkook Kwon, Sang Kyu Kwak, Jong‐Beom Baek   +9 more
wiley   +1 more source

Spectral Selective and Low‐Noise Thin‐Film Organic Photodetectors Enabled by Electric‐Field Engineering

Advanced Materials, EarlyView.
Molecular doping redistributes the internal electric field in organic photodetectors, providing a new degree of freedom to spatially control carrier transport and collection. Simulations and experiments reveal distinct transport pathways for injected and photogenerated carriers, enabling low dark current under reverse bias and wavelength‐selective ...
Jingwei Yi, Yi Yang, Vahid Mahdikhah, Yibo Shi, Jordan Shanahan, Apurva Gadikar, Yusen Pei, Xinyun Dong, Jacob P Mauthe, Reece Henry, Kenan Gundogdu, Brendan T. O'Connor, Aram Amassian, Harald Ade, Wei You, Franky So   +15 more
wiley   +1 more source