OMNI-P2x universal neural network potential for excited-state simulations. [PDF]
Nat CommunMartyka M +3 more
europepmc +1 more source
Advanced Materials, EarlyView.Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu +3 more
wiley +1 more source
Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T). [PDF]
J Phys Chem ALao KU.
europepmc +1 more source
Resolving the Structural Duality of Graphene Grain Boundaries
Advanced Materials, EarlyView.Cantilever ncAFM resolves the atomic structure of grain boundaries in graphene, revealing coexisting stable and metastable types. Both contain pentagon/heptagon defects, but metastable GBs show irregular geometries. Modeling shows metastable GBs form under compression, exhibiting vertical corrugation, while stable GBs are flat.
Haojie Guo +11 more
wiley +1 more source
An AI-generated art evaluation model that integrates computational aesthetics and cognitive psychology. [PDF]
Sci RepJin C.
europepmc +1 more source
Crystal Growth Engineering for Dendrite‐Free Zinc Metal Plating
Advanced Materials, EarlyView.This research employed the rare‐earth ion dysprosium (Dy) to modulate aqueous zinc (Zn) metal plating. Integrated multiscale experiments and computational modeling unveiled the preferential adsorption of Dy on specific crystal facets, which activated screw dislocation‐driven Zn growth.
Guifang Zeng +10 more
wiley +1 more source
A Guide to Constructing Indigenous Statistical Spaces for Prevention Science Research. [PDF]
Prev Scide la Sierra VQ.
europepmc +1 more source
A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments
Advanced Materials, EarlyView.The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal +14 more
wiley +1 more source
Electric Field Effects on Amine Regeneration in Post-Combustion Carbon Capture-Part I: Static Electric Fields as a Reference Mechanistic Baseline. [PDF]
MoleculesAfify ND, Fan X, Sweatman MB.
europepmc +1 more source
Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics
Advanced Materials, EarlyView.The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades +7 more
wiley +1 more source