Results 131 to 140 of about 1,676,724 (246)

Multiscale Modelling of the Electrocatalysis of Microenzymes: Insights Into the Performance of Microperoxidase at an Aqueous/Graphene Interface and Their Exploitation to Improve Performance

Advanced Science, EarlyView.
A novel multiscale MD/DFT framework to elucidate microenzyme adsorption and electron transfer is reported. This method reveals distinct configurations for microperoxidase‐11 on graphene and those best suited for electron transfer. Rate constants align with the limited experimental data, establishing this framework as a tool for optimizing microenzyme ...
Milan Mijajlovic, Cheng Hu, Yuhui Sun, Matthew J. Penna, Meisam V. Kiamahalleh, Wenrong Yang, Mark J. Biggs   +6 more
wiley   +1 more source

Theretofore Highest Efficiency in Vacuum‐Deposited Organic Solar Cells Originating From Triarylamine‐Based Small‐Molecule Donors Containing Fused Heterocycle Units

Advanced Science, EarlyView.
Fused‐ring engineering unlocks record efficiency in vacuum‐deposited organic solar cells. By replacing linear π‐bridges with fused‐ring analogues in triarylamine‐based donors, we achieve enhanced molecular planarity, red‐shift optical absorption, minimize energy loss and optimized phase separation.
Yun‐Fei Li, Le‐Shan Dai, Zuo‐Chang Chen, Shi‐Long Xiong, Bin‐Wen Chen, Ke‐Yue Yang, Qiu Xiong, Yi‐Dong Yan, Kun Cao, Da‐Qin Yun, Feng He, Lin‐Long Deng, Su‐Yuan Xie, Lan‐Sun Zheng   +13 more
wiley   +1 more source

Physics‐Guided Descriptors Enable Data‐Efficient Prediction of Battery Coulombic Efficiency

Advanced Science, EarlyView.
This work integrates multiscale simulations with data‐driven approaches to predict Coulombic efficiency (CE). Multiscale simulations of battery systems are performed to extract Physics‐Guided descriptors and construct a dataset. Machine learning models trained on this dataset are then subjected to interpretable analysis to identify the most influential
Qintao Sun, Xuewei Gu, Yulin Jie, Hao Yang, Shuhong Jiao, Chao Tang, Yangping Sheng, Yuhao Lu, Ruiguo Cao, Tao Cheng   +9 more
wiley   +1 more source

D–A Type Perylene Micelles With Synergistic Charge/Energy Transfer for Dual‐Path ROS Generation and Enhanced Photocatalysis

Advanced Science, EarlyView.
Dual‐state activation of singlet and triplet excitons is achieved in perylene‐based nanomicelles via donor engineering. By synergistically pairing charge transfer with energy transfer pathways, while concurrently enabling pollutant pre‐enrichment, this strategy establishes spatial coupling between efficient ROS generation and rapid mineralization ...
Chenfan Xie, Jin Gao, Guan Wang, Xinyue Huang, Xinyi Hu, Lijun Zhu, Liujun Yang, Hua Li, Jianmei Lu   +8 more
wiley   +1 more source

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. [PDF]

J Comput Chem, 2018
Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K, Bickelhaupt FM.   +5 more
europepmc   +1 more source

Ti‐Doping Activates Adjacent Zr Sites in Bimetallic MOFs for Cooperative Phospholipid Removals in Human Biomonitoring

Advanced Science, EarlyView.
Ti‐doped Zr/Ti bimetallic MOFs activate neighboring Zr sites to selectively capture phospholipids from serum through cooperative interactions. In nontargeted screening, the material minimizes matrix interference, expands detectable feature coverage, and enables broad recovery of diverse chemical hazards, providing a powerful cleanup strategy for LC ...
Yanmin Liang, Hongyue Ma, Feier Bai, Jing Zhang, Yan Qi, Bing Shao   +5 more
wiley   +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

Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO Gap. [PDF]

ACS Omega, 2017
Morisawa Y, Tachibana S, Ikehata A, Yang T, Ehara M, Ozaki Y.   +5 more
europepmc   +1 more source

LRG1 Drives Pathological Angiogenesis by Disrupting Neutrophil Mitochondrial Homeostasis in Bladder Cancer

Advanced Science, EarlyView.
In bladder cancer, LRG1 binds to ANXA2 to trigger mitochondrial ROS‐dependent NETosis. This pathogenic cascade actively uncouples endothelial‐mural cell interactions, driving profound vascular destabilization. Consequently, targeting the LRG1‐ANXA2 axis attenuates the neutrophil burden and induces structural vascular normalization, offering a powerful ...
Dongshan Chen, Cong Zhang, Song Xue, Yuan Zeng, Haochen Cui, Chenfei Wang, Jiayi Feng, Lei Yan, Yuanwei Zang   +8 more
wiley   +1 more source

Polarization Engineering in Vinylene‐Linked COFs Toward Efficient Neuromorphic Computing

Advanced Science, EarlyView.
A vinyl‐linked covalent organic framework (COF‐DIBPY) was synthesized on a conductive substrate for memristor applications. Redox reactions and bromide migration enable low‐voltage (0.5V) conductance switching with high analog on/off ratio (15.7). The device was further integrated into a speech emotion recognition system for acoustic simulation and ...
Hao Wang, Lei Zhao, Haoyuan Yao, Qiongshan Zhang, Fuzhen Xuan, Bin Zhang   +5 more
wiley   +1 more source