Results 111 to 120 of about 17,706 (286)

Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman),UV-Vis Spectra, First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Analysis, Thermodynamic Properties of 2,6-Dichloropyrazine by Ab Initio HF and Density Functional Method

, 2012
M.V.S. Prasad, N. Udaya Sri, A. Veeraiah, V. Veeraiah, Kadali Chaitanya   +4 more
openalex   +2 more sources

Vat Photopolymerized HEMA/HEA Hydrogels for Solvent‐Responsive Transparency and Optical Encryption

Advanced Optical Materials, EarlyView.
Vat‐photopolymerized HEMA/HEA hydrogels exhibit reversible transparency‐opacity switching via hydration‐induced microphase separation and solvent exchange. The printed materials enable hydration sensing, optical encryption, and information storage, while maintaining high ductility and reversible rheology.
Murad Ali, Mohammed Ayaz Uddin, Dileep Chekkaramkodi, Rashid K. Abu Al‐Rub, Haider Butt   +4 more
wiley   +1 more source

Construction of PANoptosis‐Inhibiting Carbonized Polymer Dots via Machine Learning Potential for Mitigating Chemodrug‐Induced Nephrotoxicity

Advanced Science, EarlyView.
An enhanced sampling method is developed for molecular dynamics based on trained machine learning force fields to guide the construction of PANoptosis‐inhibiting carbonized polymer dots (Lu‐CDs) derived from a flavonoid compound for treating chemodrug‐induced nephrotoxicity.
Xinchen Liu, Jiaxin Zhang, Xiangyu Yan, Nuo Li, Yu‐Chao Dong, Zihao Wang, Daowei Li, Yong Du, Huan Wang   +8 more
wiley   +1 more source

Exclusive Se‐O Coordination and Fe‐doping Complementation: A Catalytic Strategy for Enhanced Sulfur Redox in Li‐S Batteries

Advanced Science, EarlyView.
Exclusive Se‐O coordination and Fe‐doping complementation significantly improve conductivity and modulate the d‐band centers, which strongly anchor polysulfides in bidirectional catalysis and reduce the energy barriers for the Li2S nucleation and dissociation, achieving high‐apacity retention, exceptional rate capability, and stable cycling capability.
Zhao Yang, Yu Wang, Jingchen Han, Tong Wu, Yongqing Fu, Qingsheng Wu, Ming Wen   +6 more
wiley   +1 more source

Enhancing Cycling Stability of Aqueous Aluminum‐Metal Batteries via LaCl3‐Modulated Interfacial Reactions

Advanced Science, EarlyView.
In the aqueous AlCl3 electrolyte of aluminum‐metal batteries, the introduction of LaCl3 adjusts the solvation structure of Al3+ and enhances its diffusion level. The oxide precipitate formed by La3+ covers the aluminum metal anode and effectively alleviates corrosion reactions, thereby improving the cycling stability of the battery.
Yanshen Gao, Karol Załęski, Emerson Coy, Błażej Scheibe, Kacper Szymański, Qingshan Yang, Ewa Mijowska, Xianjie Liu, Ran Jia, Dariusz Moszyński, Linfeng Hu, Rudolf Holze, Xuecheng Chen   +12 more
wiley   +1 more source

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. [PDF]

Heliyon, 2020
Rahuman MH, Muthu S, Raajaraman BR, Raja M, Umamahesvari H.   +4 more
europepmc   +1 more source

Nanoconfinement‐Steered Molecular Preorganization Enables Efficient Monoethanolamine Degradation through Electronically Modulated High‐Valent Iron–Oxo Pathways

Advanced Science, EarlyView.
Precise modulation of reaction pathways remains an unresolved challenge in peroxymonosulfate‐activated advanced oxidation processes. The spatial preorganization strategy in engineered confinement architecture enables regioselective bond cleavage in monoethanolamine via synergistic proton–electron transfer, redirecting its degradation from nonselective ...
Lin Zhang, Qin Dai, Xinyue Chen, Hang Yuan, Lei Xing, Zhimo Fang, Xiuze Li, Xiangke Wang, Lihui Zhang, Junping Zhao, Qiangwei Li, Lidong Wang   +11 more
wiley   +1 more source

Okadaic Acid Time-Resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic-Mode Coupling Structure in Vibrational Spectra Analysis

, 2019
Alireza Heidari, Jennifer Esposito, Angela Caissutti   +2 more
openalex   +1 more source

Dual‐Site Synergistic Mechanism via Single‐Atom and Vacancy Drives Lattice Oxygen Activation in Layered Double Hydroxides

Advanced Science, EarlyView.
A strategy utilizing high‐energy ion beam technology to engineer defects in layered double hydroxide (LDH) nanosheets enables the high loading of non‐noble metal Mo single atoms. The synergistic effect between oxygen vacancies and single atoms promotes a novel mechanism for lattice oxygen activation, thereby significantly enhancing the oxygen evolution
Shixin Wu, Wenyu Lu, Shijun Zhao, Kai Zhao, Ning Yan, Liqiu Huang, Derun Li, Tao Jiang, Hengyi Wu, Feng Ren   +9 more
wiley   +1 more source

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative. [PDF]

Heliyon, 2020
Sevvanthi S, Muthu S, Raja M, Aayisha S, Janani S.   +4 more
europepmc   +1 more source