Results 211 to 220 of about 8,826,528 (283)

Thermodynamic Preference Between Deprotonation Pathways in Boronic Acid-Based Proteasome Inhibitors: Insights from a DFT Study. [PDF]

Pharmaceuticals (Basel)
Toshev N, Dimitrov I, Muradyan O, Delchev V, Dudev T.   +4 more
europepmc   +1 more source

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Ultrasound-assisted synthesis of benzazole-based imidate derivatives: a DFT investigation of the thermodynamic stability and electronic properties of the synthesized products. [PDF]

RSC Adv
Ahmadi Y, Nematpour M, Qasemnazhand M.
europepmc   +1 more source

Spatially Regulated Silicon Clusters in Trimodal Composite Anodes for High‐Energy Lithium‐Ion Batteries

Advanced Functional Materials, EarlyView.
A trimodal anode architecture spatially regulates silicon clusters within confined interstitial environments formed by graphite and contorted hexabenzocoronene. This confinement suppresses silicon aggregation and localized stress while enabling efficient Li‐ion transport, achieving high‐capacity, stable lithium‐ion batteries.
Jeongmi Joo, Minsung Kang, Seung Hak Oh, Jee Ho Ha, Hyunji Cha, Jimin Han, Ji‐Su Lim, Dae Hyeon Kwon, Won‐Jin Kwak, Sang Kyu Kwak, Seokhoon Ahn, Seok Ju Kang   +11 more
wiley   +1 more source

A Holistic Platform Approach for Developing Robust Pulmonary mRNA Delivery: Integrating Novel Phenolic Acid‐Derived Ionizable Lipids and Device Engineering

Advanced Functional Materials, EarlyView.
An integrated pulmonary mRNA delivery platform combining novel biodegradable syringic acid‐derived ionizable lipids, design‐of‐experiments formulation optimization, and vibrating‐mesh nebulizer engineering enabled stable aerosolization and efficient lung delivery.
Neha Kaushal, Younan Ma, Asad Khanmohammed, Dipen Parande, Hanming Zhang, Saket Dolare, Juliet Chen, Apiwat Wangweerawong, Saswata Karmakar, Hongfeng Deng, Frank Koppenhagen, Shraddha Sharma, Eric Reyes, Sherry He, Lianne Boeglin, Caroline Woo, Azadeh Paksa, Ayed Allawzi, Anusha Dias, Gregory Troiano, Shrirang Karve, Frank DeRosa   +21 more
wiley   +1 more source

Exploring the photophysics of dibenzo[<i>g</i>,<i>p</i>]chrysene and tetraphenylethene in solution by static and dynamical quantum mechanical calculations.

Phys Chem Chem Phys
Aarabi M, Ingham M, Giannini S, Mukamel S, Garavelli M, Crespo-Otero R, Santoro F, Improta R.   +7 more
europepmc   +1 more source

Free-Energy Profile of Li-Ion Insertion Reaction in Highly Concentrated Electrolytes: Impact of Destabilized Li-Ion on Electrode Reaction Thermodynamics. [PDF]

J Phys Chem Lett
Sawayama S, Yamashita M, Fujii K.
europepmc   +1 more source

Upcycling Keratin‐Based Textile Waste Into High‐Performance Hybrid Fibers Via Tuning the Interfacial Interactions

Advanced Functional Materials, EarlyView.
Keratin recovered from animal‐hair textile waste is fractionated and blended with cellulose to produce continuously spun hybrid fibers. Selecting the high‐molecular‐weight keratin fraction enables 30 wt.% keratin incorporation while maintaining high strength in dry and wet states.
Mian Zhai, Daniel Van Opdenbosch, Inge Schlapp‐Hackl, Teemu Välisalmi, Markus Linder, Michael Hummel, Wenwen Fang   +6 more
wiley   +1 more source

Enhancing Molecular High-Pressure Simulations by Implicit Solvation. [PDF]

J Phys Chem A
Kißing N, Zeller F, Neudecker T.
europepmc   +1 more source

Self‐Assembled Crystalline Peptoid Nanomaterials as Metal‐Free Enzyme Mimics for Enhanced Carbon Dioxide Hydration and Precipitation

Advanced Functional Materials, EarlyView.
Inspired by metal‐free carbonic anhydrases (CAs) that achieve efficient catalysis without metal cofactors, we herein report a sequence‐defined supramolecular peptoid platform that mimics metal‐free CAs and exhibits hydrolytic activity via a supramolecular assembly‐mediated proton‐transfer mechanism.
Progyateg Chakma, Ying Chen, Thi Kim Hoang Trinh, Anthony R. Perez, Jonathan Gil, Maria Casco Hidalgo, Botao Hao, Kyle Whitaker, Chun‐Long Chen   +8 more
wiley   +1 more source