Results 31 to 40 of about 21,618 (260)

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

[O─I─O]+ Halogen‐Bonded Complexes of Pyridine N‐Oxides

Angewandte Chemie, EarlyView.
The missing puzzle of 3‐center‐4‐electron halogen‐bonded complexes viz. [O─I─O]+ of pyridine N‐oxides are structurally characterized by x‐ray diffraction. Monodentate N‐oxide O‐atom acts as the halogen bond acceptor. Their solution complexations are characterized by 15N NMR spectroscopy.
Rakesh Puttreddy, Sergi Burguera, Antonio Frontera, Kari Rissanen   +3 more
wiley   +2 more sources

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Reductive Activation of White Phosphorus to [P4]2–, [P2]2–, and a Formal P2– Radical by Rare‐Earth Dinitrogen Complexes

Angewandte Chemie, EarlyView.
Masked divalent yttrium and gadolinium dinitrogen complexes mediate the fragmentation of white phosphorus, converting P4 into discrete dimetallic complexes of [P4]2– and [P2]2– ligands, and an unprecedented monatomic P2– radical ligand. Structural, spectroscopic, magnetic, and DFT studies reveal insight into the bonding between these unusual Pn units ...
Arpan Mondal, Richard A. Layfield
wiley   +2 more sources

Microblasting Wound Dressings Mechanically Disrupt Polymicrobial Biofilms to Enhance Healing in Treatment‐Resistant Wounds

Advanced Science, EarlyView.
Treatment‐resistant wounds caused by polymicrobial biofilms are refractory to conventional therapies due to the dense extracellular matrices. We developed μBLAST, a microblasting wound dressing that combines MnO2‐doped biosilica and a H2O2‐releasing mesh to generate localized oxygen microbubbles that mechanically disrupt biofilms.
Yujin Ahn, Joo Hun Lee, Christian Hurd, Jiye Lee, Junggeon Park, Adam A. Markowicz, Zheyuan Zhang, Joanne Hwang, Guillermo L. Monroy, Simon A. Rogers, Woonggyu Jung, Stephen A. Boppart, Hyunjoon Kong   +12 more
wiley   +1 more source

Bond Length as a Unified Descriptor for Stable Iodine Battery

Angewandte Chemie, EarlyView.
Charge transfer induced by the interactions between iodine and ligands leads to the elongation of the I–I bond. This resulting bond length correlates directly with coordination strength, serving as a unified descriptor for the rational design of both cathode hosts and electrolyte components.
Mengzi Geng, Yanyan Wang, Fanbin Zeng, Yao Liu, Haijin Ni, Bolong Hong, Wei Xia, Songbai Han, Yusheng Zhao, Biao Zhang   +9 more
wiley   +2 more sources

Experimental Study on Hypochlorous Acid Blocking the Marine Diatom Adhesion

International Journal of Electrochemical Science, 2012
We investigated the effect of hypochlorous acid (HOCl) on biofouling diatom adhesion by using sea-water antifouling electrolysis method. Results revealed that the diatom killing effect of HOCl generated by electrolysis device was positively correlated ...
Shuangkou Chen, Janfang Zhu, Bochu Wang, Huoan Liu, Bai He   +4 more
doaj   +1 more source

The Preparatory (Anti)Bonding Character of Molecular Orbitals

Advanced Science, EarlyView.
Herein, a concept to qualitatively predict changes in bond dissociation energies upon reduction or oxidation of molecular compounds is introduced. Changing the population of so‐called preparatory molecular orbitals influences how molecular fragments are relaxing after bond cleavage, which is shown for isolated organometallic aluminum compounds as well ...
Jonas O. Wenzel, Johannes Werner, Pascal Weisenburger, Joachim Podlech, Ralf Köppe, Ingo Krossing, Dieter Fenske, Andreas Reiß, Claus Feldmann, Israel Fernández, Frank Breher   +10 more
wiley   +1 more source

Absorption of Broadband Low‐Frequency Sound Beyond the Thermodynamics Limit: An Acoustic Resonator With Magnetic Bearing

Advanced Science, EarlyView.
This work presents a magnetic‐bearing acoustic resonator that overcomes the thermodynamics limit of sound absorption. By introducing tunable negative stiffness, it achieves broadband low‐frequency absorption within a compact cavity, far exceeding the performance achievable by classic mass‐tuned designs.
Ying Hu, Zhe Zhang, Bohua Huang, Xue Han, Hallam Bastin Kilcoyne, Lixi Huang   +5 more
wiley   +1 more source

Bioelectromics of a photosynthetic microalgae assisted microbial fuel cell for wastewater treatment and value added production

Scientific Reports
Power generation and recovery of value-added products using microalgae, Haematococcus lacustris is tested in a dual chamber photosynthetic microalgae-assisted microbial fuel cell (PMA-MFCt1). The microalgal cells in conical flask act as control.
Ankesh Ahirwar, Mohd Jahir Khan, Priyanka Khandelwal, Gurpreet Singh, Harish, Vandana Vinayak, Makarand Madhao Ghangrekar   +6 more
doaj   +1 more source