Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation. [PDF]
Molecules, 2021 Uppar V +21 more
europepmc +1 more source
Dynamic Fluorescence Modulation via Light‐Driven Competitive Protonation
Advanced Optical Materials, EarlyView.A two‐component molecular system demonstrates reversible, light‐driven fluorescence write–erase cycling and thermal imaging. Illumination of a merocyanine photoacid transfers a proton to a highly efficient fluorescent pyridinium dye, switching its emission color; thermal relaxation reverses the process in the dark.
Serena X. Liu +10 more
wiley +1 more source
Advanced Science, EarlyView.This study employs a nanochain engineering approach combined with an in situ oxidation strategy to fabricate self‐insulating iron‐based magnetic nanochains, addressing the challenge of balancing magnetic coupling and electrical insulation in soft magnetic materials.
Dingrong Zuo +8 more
wiley +1 more source
Advanced Science, EarlyView.This study presents a transferable modeling framework for carbon capture using aluminosilicates, integrating Universal Isotherm Modeling with experimental data. It reveals how ultramicropores, alumina content, and amine functionalization influence CO2 adsorption energetics.
Pooja Anil Kumar Nair +4 more
wiley +1 more source
Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys
Advanced Science, EarlyView.This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin +11 more
wiley +1 more source
Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses. [PDF]
Chemistry, 2020 Bettens T +4 more
europepmc +1 more source
Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2
Advanced Science, EarlyView.Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim +13 more
wiley +1 more source
Advanced Science, EarlyView.Based on orbital magnetic moment control, a material design strategy is proposed for a giant converse magnetoelectric effect in multiferroic heterostructures. This study will pioneer a promising route toward low‐power spintronic devices with an electric field.
Takamasa Usami +5 more
wiley +1 more source
Polymorphic Superparaelectric Engineering Boosting Energy Storage Capacity in BaTiO3‐Based Ceramics
Advanced Science, EarlyView.Herein, Ca2+ incorporation promotes the coexistence of CaTiO3‐/BaTiO3‐derived paraferroelectric states, stabilizing cubic‐orthorhombic‐tetragonal polymorphic superparaelectric phases. This minimizes polarization energy barriers, facilitating full polarization saturation without compromising efficiency.
Pan Liu +9 more
wiley +1 more source
Sustainable Materials Design With Multi‐Modal Artificial Intelligence
Advanced Science, EarlyView.Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu +8 more
wiley +1 more source