Results 71 to 80 of about 8,649 (251)

A Graph-Theoretical Approach to Bond Length Prediction in Flavonoids Using a Molecular Graph Model

Mathematical and Computational Applications
The accurate determination of bond lengths is fundamental to understanding molecular geometry and the physicochemical behavior of chemical compounds. However, obtaining these measurements is often challenging, as both experimental techniques and advanced
Moster Zhangazha, Alex Somto Arinze Alochukwu, Elizabeth Jonck, Ronald John Maartens, Eunice Mphako-Banda, Simon Mukwembi, Farai Nyabadza   +6 more
doaj   +1 more source

Titanium Suboxides Responsible for Electronic Anomaly Near Room Temperature in the Ti3C2Tx MXene

Advanced Functional Materials, EarlyView.
Our multi‐technique study reveals that the near‐room‐temperature anomaly in Ti3C2Tx MXene is linked to titanium suboxide nanodomains, including Ti3O5, embedded within the MXene host. Their temperature‐driven transformation provides an alternative explanation to solvent‐ and swelling‐based models and offers new insight into the thermally activated ...
Bence G. Márkus, Bradlee J. McIntosh, Lili Vajtai, Anna Nyáry, Sándor H. Sipos, Nirmal J. Ghimire, Ferenc Simon, László Forró, Dávid Beke   +8 more
wiley   +1 more source

Exploring Pb‐Chelation Chemistry in the Crystallization Dynamics of Halide Perovskites

Advanced Functional Materials, EarlyView.
A mechanism of how Pb‐chelation chemistry governs coordination geometry and initial nucleation behavior at the precursor level of halide perovskite, by regulating the deprotonation state of a chelating additive, is elucidated. This allows for innovative reaction‐system design principles that promote coherent growth while suppressing defect formation in
Byeong Jun Kim, Inseo Cho, Jung Geon Son, Yifan Yu, Gunhee Kim, Eunseo Shin, Seyeon Eom, Minsub Um, Subeom Shin, Hyungju Ahn, Dong Suk Kim, Hochan Song, Hyosung Choi, Jonghee Yang   +13 more
wiley   +1 more source

An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential

Journal of Cheminformatics, 2011
Background In drug discovery, a positive Ames test for bacterial mutation presents a significant hurdle to advancing a drug to clinical trials. In a previous paper, we discussed success in predicting the genotoxicity of reagent-sized aryl-amines (ArNH2),
McCarren Patrick, Springer Clayton, Whitehead Lewis   +2 more
doaj   +1 more source

Dual‐Function Interface Engineering for δ‐Phase‐Free Crystallization Toward Efficient and Stable FAPbI3 Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
This work presents a dual‐function interface engineering strategy using PEACl to suppress the formation of the non‐perovskite δ‐FAPbI3 phase at the critical SnO2 buried interface. This approach enables the direct crystallization of the photoactive α‐phase, yielding highly efficient and stable rigid (25.6%) and flexible perovskite solar cells with ...
Xiao Wu, Shengyuan Wang, Pok Fung Chan, Zhenyi Ni, Hengkai Zhang, Chun‐Jen Su, Junyi Zhu, Xinhui Lu   +7 more
wiley   +1 more source

Performance Prediction of Diester-Based Lubricants Using Quantitative Structure–Property Relationship and Artificial Neural Network Approaches

Lubricants
Ester-based lubricants have been widely used owing to their excellent overall performance. In this study, the quantitative structure–property relationship (QSPR) approach was combined with molecular descriptors, a genetic algorithm (GA), and an ...
Hanlu Wang, Yongkang Tang, Hui Wang, Pihui Pi, Yuxiu Zhou, Xingye Zeng   +5 more
doaj   +1 more source

Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita, Lucas R. L. Norg, Patrick Diederen, Clint van Hoesel, Christ H. L. Weijtens, Peter A. Bobbert, Reinder Coehoorn   +6 more
wiley   +1 more source

Ultrasensitive Anti‐Stokes Luminescence Thermometry in Transition Metal Dichalcogenide Monolayers

Advanced Functional Materials, EarlyView.
We demonstrate a highly sensitive nanothermometer using anti‐Stokes photoluminescence, also known as photoluminescence upconversion (UPL), in monolayer tungsten disulfide. A strong resonantly enhanced UPL is observed, confirming the central role of optical phonons in the PL upconversion mechanism.
Sharada Nagarkar, Fahrettin Sarcan, Elanur Hut, Emiliano R. Martins, Stuart A. Cavill, Thomas F. Krauss, Yue Wang   +6 more
wiley   +1 more source

Swelling‐Induced Stress‐Assisted Transfer of Nanodiamond Arrays With a PVA Carrier Tape for Conformal Bio‐Integrated Sensing and Labelling

Advanced Functional Materials, EarlyView.
This work introduces a swelling‐induced, stress‐assisted water‐soluble PVA tape strategy to transfer‐print nanodiamond quantum‐sensor arrays onto soft, curved biological interfaces. The room‐temperature, water‐triggered process achieves >98% fidelity and residue‐free integration, enabling conformal quantum sensing on contact lenses, neural probes, and ...
Luyao Zhang, Lingzhi Wang, Xinhao Hu, Tai Nam Yip, Mingze Sun, Jixiang Jing, Lizhi Xu, Yuan Lin, Yong Hou, Zhiqin Chu   +9 more
wiley   +1 more source

3D Printing Innovations in Polymeric Porous and Patterned Architecture

Advanced Functional Materials, EarlyView.
Polymeric foams occupy a unique structural space between dense solids and open networks, where engineered void fraction governs mechanical compliance, thermal resistance, and mass transport. Additive manufacturing now enables precise spatial control over cellular architecture, unlocking designer foam structures across applications spanning crash ...
Dhanush Patil, Sri Vaishnavi Thummalapalli, Clarissa Westover, Arunachalam Ramanathan, M. Taylor Sobzcak, Roumika Patil, Qixuan Xiang, Tiantian Li, Sui Yang, Timothy E. Long, Hongyue Sun, Xianqiao Wang, Yang Liu, Kenan Song   +13 more
wiley   +1 more source