Results 151 to 160 of about 149,392 (288)
Advanced Science, EarlyView.A bio‐inspired side‐chain branching strategy is developed to orchestrate a dual noncovalent conformational locking (NoCL) network, enabling the construction of perfectly planar NIR‐II phototheranostic aggregates. Such structural precision maximizes light‐harvesting efficiency and optimizes exciton dynamics, ensuring synchronized enhancements in NIR‐II ...
Cheng Lu +11 more
wiley +1 more source
Computational Study of C2-C10 Carbon Cluster Stability via HOMO-LUMO Gaps Analysis
The exploration of linear and cyclic carbon clusters has been a topic of widespread interest in recent years, particularly in materials discovery and nanotechnology.
James, Anna +2 more
core +2 more sources
Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction
Advanced Science, EarlyView.Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen +5 more
wiley +1 more source
Advanced Science, EarlyView.A covalently integrated single‐component photocatalyst is constructed by anchoring selenoviologen to platinum nanoparticles via robust N‐heterocyclic carbene ligands. The resulting Pt─C covalent bonds function dually as protective structural scaffolds and direct channels for ultrafast intramolecular electron transfer This precise interfacial ...
Wenxi He +8 more
wiley +1 more source
Advanced Science, EarlyView.Asymmetric single‐atom metal‐nitrogen‐carbon catalysts modulate the non‐radical pathway during peroxymonosulfate (PMS) activation. A fundamental contrast was revealed between diffusible singlet oxygen (1O2) and non‐diffusible electron‐transfer pathways (ETP) in antibiotic resistance gene (ARG) degradation.
Chen Gao +6 more
wiley +1 more source
Do HOMO-LUMO Energy Levels and Band Gaps Provide Sufficient Understanding of Dye-Sensitizer Activity Trends for Water Purification? [PDF]
ACS Omega, 2020 De Lile JR, Kang SG, Son YA, Lee SG.
europepmc +1 more source
Visible‐Light‐Mediated Lewis Acid‐Catalyzed Diradical Hydrogen Atom Transfer Reaction of Enamides
Advanced Science, EarlyView.The Lewis acid catalysis was crucial for the success of the DHAT reaction of enamides by lowering the energy of the triplet excited state and modulating the reactivity of the formed diradical intermediate in a carbon‐to‐carbon 1,5‐DHAT and consequent cyclization that allows the functionalization of C(sp3)−H bonds to construct a variety of novel β ...
Yao Huang +5 more
wiley +1 more source
Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle
Journal of the Brazilian Chemical Society, 2006 The FERMO concept was successfully applied to the Pearson's Hard and Soft acid-base principle for four ambidentate ligands. Using an intuitive statement based on the HOMO-LUMO approach to the hardness and softness, the FERMO-LUMO gaps correctly describe ...
Silva Rodrigo R. da +3 more
doaj
Advanced Science, EarlyView.Single–atom iron anchored on nitrogen–doped porous biochar exhibited ultra–efficient performance, exceptional environmental resilience, and integrated adsorption–oxidation functionality. The multifunctional architecture of the support and the unparalleled reactivity of single–atom iron underpinned the cooperative adsorption and oxidation of As(III ...
Tao Sun +8 more
wiley +1 more source
DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate. [PDF]
J Mol Struct, 2020 Mumit MA +6 more
europepmc +1 more source