Results 171 to 180 of about 49,207 (274)

Polar Lattice‐Distorted Motifs Enable Synergy of Local Polarization/Dipole Fields for Concurrent Glyphosate Wastewater Remediation and CO Evolution

Advanced Science, EarlyView.
Photocatalytic treatment of glyphosate herbicide in agricultural wastewater is achieved through the cooperative effect of the local polarization field and dipole field mediated by lattice‐distorted carbon nitride. Glyphosate is completely degraded via selective C─P bond cleavage with a CO evolution rate of 1166 µmol g−1 h−1.
Daoping Chen, Huan Liu, Tengyu Liu, Jie Li, Qizhi Luo, Yan Zhang, Shengkun Li, Hu Li   +7 more
wiley   +1 more source

Multi‐Level Confinement Single‐Molecule Charge Transfer Activated PRET for Near‐Infrared Targeted Cell Imaging

Advanced Science, EarlyView.
The cascade supramolecular assembly of charge‐transfer arrays not only triggered a topological transformation from nanofiber to nanorod and vesicles, but also promoted single‐molecule phosphorescent resonance energy transfer, expanding phosphorescence emission at 500 nm to near‐infrared delayed fluorescence emission at 650 nm with a lifetime of 11.20 ...
Zhuo Lei, Sai Li, Pei‐Ao Sun, Yong Chen, Xuejian Zhang, Yu Liu   +5 more
wiley   +1 more source

Fine-Tuning Directional Message Passing Neural Networks: Predicting Properties of Conjugated Organic Polymers with High Accuracy. [PDF]

Polymers (Basel)
Koskin IP, Petrosyan LS, Kazantsev MS.
europepmc   +1 more source

When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu ₁₄ and Au ₂₀ Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO–LUMO, Fundamental, Optical, and Electrochemical Energy Gaps

Sarah Elhajj, Anik Sarkar, Yitong Wang, Rongchao Jin, Guoxiang Hu, Gangli Wang, Samer Gozem   +6 more
openalex   +1 more source

Surface‐Bound Superoxide Radical‐Mediated Photo‐Fenton Mineralization of Ciprofloxacin on Fe‐Sillenite Nanosheets

Advanced Science, EarlyView.
This study systematically compares the degradation efficiency of CIP in a H2O2‐alone system and a novel Bi12FeO20‐H2O2 photo‐Fenton system. It reveals for the first time the presence of a quinone‐imine intermediate in the H2O2‐alone system, which exhibits toxicity comparable to CIP.
Wenting Qiu, Ji Liu, Hengjun Shang, Yaning Zhang, Shuai Dou, Jing Xu, Ying Zhang, Yang Lou, Yongfa Zhu, Chengsi Pan   +9 more
wiley   +1 more source

Predicting electronic properties of molecules: a stacking ensemble model for HOMO and LUMO energy estimation. [PDF]

RSC Adv
Mahmoudi O, Kim MH.
europepmc   +1 more source

CO Fixation to Stable Acyclic and Cyclic Alkyl Amino Carbenes: Stable Amino Ketenes with a Small HOMO–LUMO Gap

, 2006
Vincent Lavallo, Yves Canac, B. Donnadieu, Wolfgang W. Schoeller, Guy Bertrand   +4 more
openalex   +2 more sources

Bioinspired Microphase‐Engineered Binders for Silicon Anodes

Advanced Science, EarlyView.
Inspired by the tough exoskeleton of Phloeodes diabolicus, a bio‐based binder featuring LRA–click chemistry and hierarchical crosslinking forms well‐defined microphase‐separated structures that enable robust silicon anodes. This system promotes the formation of a LiF–rich, ultrathin SEI (∼17 nm) with high modulus and ionic conductivity, ensuring long ...
Lirong Tang, Lan Zhao, Zhiyi Cao, Fengcai Lin, Biao Huang, Haijun Li, Lingling Qian, Yingshan Shi, Yaohang Weng, Xuan Yang, Hanyang Liu, Beili Lu, Jianhua Lv, Xinda You, Jiayu Tao, Zhenwei Wu   +15 more
wiley   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Another Au₃₂ gold fullerene: a novel spherical cage cluster with octahedral symmetry. [PDF]

RSC Adv
Li J, Wang S, Tian J, Yang X, Lei X, Xu L, Xu W, Gu X.   +7 more
europepmc   +1 more source