Results 191 to 200 of about 47,716 (293)

Isosteric Substitution Enables Rational Design of Two‐Dimensional Energetic Crystals

Advanced Science, EarlyView.
Isosteric substitution transforms a classical nitro–amine motif into two‐dimensional aminofurazans with performance beyond TATB. ABSTRACT Two‐dimensional (2D) energetic crystals dissipate mechanical insult via interlayer slip, yet their molecular design space remains narrow.
Linyuan Wen, Wentong Tu, Tao Yu, Chao Chen, Zhixiang Zhang, Zhixiang Xie, Yingzhe Liu   +6 more
wiley   +1 more source

Critical shifts of fluids in shale nanopores under confinement effects using a modified Redlich Kwong equation of state. [PDF]

Sci Rep
Zhou B, Wu X, Li B, Li J.
europepmc   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Angstrom-Scale Water Layer Structure on van der Waals Materials Probed by 3D Atomic Force Microscopy: From Acidic to Alkaline Aqueous Solutions. [PDF]

Langmuir
Tang Z, Garcia R.
europepmc   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

Interfacial and Bulk Properties of Volatile Amphiphiles and Sodium Dodecyl Sulfate Mixtures. [PDF]

Molecules
Uzunova R, Stanimirova R, Danov K.
europepmc   +1 more source

Crystal Facet‐Polysaccharide Matching in CFS‐P Nanocrystals Drives Fungal Uptake, Vacuole Destruction, and Selective Antifungal Activity

Advanced Science, EarlyView.
Facet‐engineered PVP‐capped CuFeSe2 nanocrystals exhibit potent, selective antifungal activity by strongly binding cell‐wall mannan, enabling vacuolar entry and organelle disruption. High‐index facets show superior mannan affinity, validated by theoretical calculations and experiments. CFS‐P induces vacuolar cavitation, mitochondrial abnormalities, and
Zhaohui Wang, Xiaojin Deng, Xujuan Huang, Yuhang Pan, Yao Qin, Lu Zhang, Le Xu, Tianyi Qin, Deteng Zhang, Yi Ma, Yalong Wang   +10 more
wiley   +1 more source

A Poly-Aromatic Hydrocarbon-Grafted Silicon-Quantum-Dot-Based Desorption Agent with High Salt Resistance and Its Influence on the Adsorption/Desorption Behavior of CBM in Deep Coal Rock. [PDF]

Polymers (Basel)
Li H, Yue L, Xu H, Li Y, Zhou Y, Zhang R, Wang K, Zhang H, Luo S, Ren B, Chen F, Liu Y.   +11 more
europepmc   +1 more source

A Computational Strategy for Identifying Self‐Assembling Food‐Derived Molecules for Antiparasitic Nanotherapy

Advanced Science, EarlyView.
An integrated computational screening strategy identified ursolic acid (UA) and 18β‐glycyrrhetinic acid (18βGA) as a self‐assembling food‐derived molecular pair. The resulting carrier‐free nanoparticles (UA‐18βGA) showed synergistic antiparasitic activity, reduced combined toxicity, and host‐protective anti‐inflammatory effects in zebrafish and murine ...
Shenye Qu, Ting Wang, Jietao Liu, Jiacheng Qin, Bin Yang, Yihang Liu, Pengfei Li, Gaoxue Wang, Fei Ling   +8 more
wiley   +1 more source

Development of a ReaxFF Reactive Force Field for the Crystallization of van der Waals-Layered Bismuth Selenide. [PDF]

J Phys Chem C Nanomater Interfaces
Jeong GU, Morelock R, Bagchi S, Nayir N, van Duin ACT, Ganesh P.   +5 more
europepmc   +1 more source