Results 221 to 230 of about 672,138 (280)

Development and experimental validation of 3D QSAR models for the screening of thyroid peroxidase inhibitors using integrated methods of computational chemistry. [PDF]

Heliyon
Rudresh BB, Tater AK, Barot V, Patel N, Desai A, Mitra S, Deshpande A.   +6 more
europepmc   +1 more source

Cyclic Olefin Copolymers as Versatile Materials for Advanced Engineering Applications

Advanced Functional Materials, EarlyView.
Cyclic olefin copolymers (COCs) are presented as highly versatile materials combining tunable synthesis, excellent optical properties, and mechanical robustness. Their potential spans microfluidics, bioengineering, and advanced electronics, while emerging self‐healing and sustainable solutions highlight future opportunities.
Giulia Fredi, Norma Mallegni, Andrea Dorigato, Mario Milazzo   +3 more
wiley   +1 more source

Solvent Co‐Intercalation Enabled Ca Storage in MoS2 for Ca‐Ion Batteries

Advanced Functional Materials, EarlyView.
Regulating electrolyte solvation levels enables otherwise non‐intercalatable Ca2+ ions to reversibly co‐intercalate into molybdenum disulfide (MoS2) as ether‐solvated species. The intercalation reversibility is strongly governed by solvent chain length, as demonstrated using diethylene glycol dimethyl ether (G2) and tetraethylene glycol dimethyl ether (
Yudong Luo, Matthias Golomb, Yupei Han, Pan He, Neubi Xavier, Wanjun Ren, Yi Lu, Matthew Hopper, Henry R. Tinker, Qiong Cai, Yang Xu   +10 more
wiley   +1 more source

Machine Learning‐Assisted Inverse Design of Soft and Multifunctional Hybrid Liquid Metal Composites

Advanced Functional Materials, EarlyView.
A machine learning framework is presented for inverse design of synthesizable multifunctional composites containing both liquid metal and solid inclusions. By integrating physics‐based modeling, data‐driven prediction, and Bayesian optimization, the approach enables intelligent design of experiments to identify optimal compositions and realize these ...
Lijun Zhou, Yunsik Ohm, Ren‐Mian Chin, Olivia Kerr, Krithika Manohar, Mohammad H. Malakooti   +5 more
wiley   +1 more source

Computational Chemistry: Abstracts 457-459

CHIMIA, 2006
doaj   +2 more sources

Orbital Geometry‐Governed Response of Pressure‐Tunable Quantum Defects in hBN

Advanced Functional Materials, EarlyView.
Defects in hBN act as ultrasensitive quantum manometers when the energy of the intradefect optical transitions is modified by lattice compression. The orbital geometry of the electron wave functions governs how electron hopping and Coulomb interactions react uniquely to the reduction of the van der Waals gap and in‐plane compression, leading to robust ...
Magdalena Grzeszczyk, Danis I. Badrtdinov, Kenji Watanabe, Takashi Taniguchi, Cyrus E. Dreyer, Malte Rösner, Maciej Koperski   +6 more
wiley   +1 more source

Electrode and Microstructure Dependence of Oxygen Diffusion in Ferroelectric Hafnium Zirconium Oxide Thin Films

Advanced Functional Materials, EarlyView.
Significant nanoscale oxygen diffusion coefficient variations are measured in ferroelectric hafnium zirconium oxide films with grain boundaries and electrode interfaces exhibiting values 104 times larger than the grain cores. Overall coefficients are 10X larger for films prepared with metal nitride electrodes compared to refractory metals. New insights
Liron Shvilberg, Thomas W. Pfeifer, Chuanzhen Zhou, Yong Kyu Choi, Duk‐Hyun Choe, Patrick E. Hopkins, Jon F. Ihlefeld   +6 more
wiley   +1 more source

Backbone‐Controlled Ion‐Side Chain Accessibility in Conjugated Polymers for Organic Electrochemical Synaptic Transistors

Advanced Functional Materials, EarlyView.
Backbone modulation in glycolated conjugated polymers governs ion accessibility to side chains, strengthes anion adsorption, and suppresses back‐diffusion. As the number of thiophene units increases, structural reorganization, retention, and synaptic plasticity are enhanced, leading to improved neuromorphic performance in electrolyte‐gated organic ...
Junho Sung, Sein Chung, Byeongjun Jeon, Donghwa Lee, Myungjin An, Jiyeong Shin, Yoohyeon Jang, Donghoo Won, Changduk Yang, Bumjoon Seo, Eunho Lee   +10 more
wiley   +1 more source

Co‐Electrospinning Extracellular Matrix with Polycaprolactone Enables a Modular Approach to Balance Bioactivity and Mechanics of a Multifunctional Bone Wrap

Advanced Healthcare Materials, EarlyView.
The incorporation of nondigested ECM and synthetic polymers into a co‐electrospinning system enables the decoupling of bioactivity and mechanical properties within a single wrap. This technique is used to develop a multifunctional bone wrap that achieves augmented membrane durability, sustained infection control, and enhanced vascularity for use in ...
Sarah Jones, Madeline Laude, Zeenat Oyebanji, Ruchi Birur, Andres Luengo Martinez, Isabelle Gilbert, Phillip Baek, Nichole Longbottom, Nicole McCullough, Staci J. Horn, Chien‐Yu Lin, Matthew J. Lohr, Fred Clubb, Manuel K. Rausch, Elizabeth Cosgriff‐Hernandez   +14 more
wiley   +1 more source

Retracted: Two Myricetin-Derived Flavonols from Morella rubra Leaves as Potent α-Glucosidase Inhibitors and Structure-Activity Relationship Study by Computational Chemistry. [PDF]

Oxid Med Cell Longev
Longevity OMAC.
europepmc   +1 more source