Results 231 to 240 of about 176,963 (294)

<i>In Silico</i> Perspective on Avobenzone, Octisalate, Octocrylene, Homosalate, and Bemotrizinol as Organic UV Filters Using DFT, TD-DFT, and Molecular Dynamics. [PDF]

ACS Omega
Rigoni ME, de Lazaro SR, de Lara LS.
europepmc   +1 more source

Fabrication of Pyridinic Nitrogen‐Functionalized Carbon Cloth for High‐Performance Iron‐Chromium Flow Batteries

Advanced Functional Materials, EarlyView.
The carbon cloth electrode with targeted pyridinic nitrogen doping, achieved via urea pyrolysis, effectively modulates the adsorption of Cr(II) species and enhances electron transfer, leading to significantly improved kinetics of the Cr(II)/Cr(III) reaction. The material demonstrates a high discharge capacity of 689.3 mAh and an energy efficiency of 72.
Jinfeng Yi, Senwei Zeng, Runfa Zhao, Guangfu Wu, Zhi Liu, Tianhang Zhou, Chunming Xu, Jia Guo, Quan Xu, Yingchun Niu   +9 more
wiley   +1 more source

Synthesis, Crystal structure and biological evaluation of a monomeric cobalt(II) Schiff base complex: A combined Experimental and DFT study

S. Arockiasamy, Vijayalakshmi Sivakumar
openalex   +1 more source

Trifluoromethoxylated Electron Acceptor Enabling Ternary Organic Solar Cells with over 20% Power Conversion Efficiency

Advanced Functional Materials, EarlyView.
ABSTRACT In this work, we introduce a trifluoromethoxy (OCF3) group as a pseudo‐halogen terminal group design for non‐fullerene acceptors, which combines strong inductive electron‐withdrawing ability with moderate resonance donation. The as‐synthesized BTP‐OCF3, when benchmarked against its methoxy analogue BTP‐OCH3, demonstrates narrowed bandgap ...
Chunliang Li, Anhai Liang, Shuwei Qiu, Gavin Ho Ming Ng, Aleksandr Sergeev, Joshua Yuk Lin Lai, Bosen Zou, Xianghao Zeng, Jicheng Yi, Hongxiang Li, Junpo Guo, Wei Liu, Jia Yao, Kam Sing Wong, Zhipeng Kan, Sai Ho Pun, He Yan   +16 more
wiley   +1 more source

Retraction Note: Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules. [PDF]

Sci Rep
Rezaee M, Ekrami S, Hashemianzadeh SM.
europepmc   +1 more source

Halide‐Dependent Photoluminescence and Heavy‐Atom Effects in Low‐Melting Organic–Inorganic Manganese Halides

Advanced Functional Materials, EarlyView.
Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya, Christian Balischewski, Jiyong Kim, Tiago Duarte, Lianshe Fu, Rute A.S. Ferreira, Alkit Beqiraj, Iuliia Mikulska, Diego Gianolio, Eric Sperlich, Felix Stete, Wouter Koopman, Christina Günter, Katlen Brennenstuhl, Daniel Van Opdenbosch, Cordt Zollfrank, Armin Wedel, Beth J. Murray, Małgorzata Swadźba‐Kwaśny, Tillmann Klamroth, Michael U. Kumke, Verónica de Zea Bermudez, Andreas Taubert   +22 more
wiley   +1 more source

Molecular Origin of Adhesion at Epoxy Resin-Titania Composite Interfaces: Crystal Phase and Hydroxylation Effects. [PDF]

Langmuir
Mori I, Sumiya Y.
europepmc   +1 more source

Tailoring K+/Vacancy Disordered Layered Oxide via Charge Engineering for Stabilizing High‐Performance Potassium‐Ion Batteries

Advanced Functional Materials, EarlyView.
With a charge‐ion coupling engineering strategy, a K+/vacancy disordered K0.5Mn0.8Co0.1Ti0.1O2 material has been designed. The targeted transition metal doping disrupts charge ordering and inducing K+/vacancy disordering, thereby enabling rapid K+ diffusion through interconnected channels and a stable solid‐solution reaction mechanism.
Yongfeng Jia, Xuanpeng Wang, Jiashen Meng, Lujun Zhu, Fanjie Xia, Hong Wang, Fang Liu, Xiao Zhang, Quanquan Pang, Jian Wang, Zhitong Xiao   +10 more
wiley   +1 more source

DFT calculation of Ac³⁺ and Bi³⁺ complexation with hybrid chelator 3p-C-DEPA for targeted alpha therapy. [PDF]

Sci Rep
Ramdhani D, Watabe H, Ahenkorah S, Nuwarda RF, Hardianto A, Janitra RS.   +5 more
europepmc   +1 more source

Engineering Strategies for Stable and Long‐Life Alkaline Zinc‐Based Flow Batteries

Advanced Functional Materials, EarlyView.
Alkaline zinc‐based flow batteries face persistent challenges from unstable zinc deposition, including dendrite growth, passivation, corrosion, and hydrogen evolution, which severely limit cycling stability. Current research addresses these issues through coordinated electrode structuring, electrolyte regulation, and membrane design to control zinc ...
Yuran Bai, Xiaoyu Huo, Xin Long, Enkang Fu, Xusong Gong, Lei Wei, Liang An   +6 more
wiley   +1 more source