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Dynamics and Kinetic Exploration of Oxygen Reduction Reaction at Fe-N4/C-water Interface Accelerated by Machine Learning Force Field
Understanding the oxygen reduction reaction (ORR) mechanism and accurately characterizing the reaction interface are essen...
Colloidally Uniform Single Crystal Precursors Enable Uniform FAPbI3 Films for Efficient Perovskite Submodules
With the unprecedent research development on lead halide perovskite photovoltaics, scaling up the fabrication while compre...
Synthesis of Precisely Functionalized Nano-confinement: a Bottom-up Approach to the Evolution of Selective Molecular Receptors
Abstract: Precise molecular recognition depends on the delicate interplay between a guest molecule and a host possessing c...
Ligand-induced Changes in the Electrocatalytic Activity of Atomically Precise Au₂₅ Nanoclusters
Atomically precise gold nanoclusters have shown great promise as model elctrocatalysts in pivotal electrocatalytic process...
Biomimetic Thiyl Radical Formation From Diphenyl Disulfide with The Low Valent Ni(I) State of A Cofactor F430 Model
Cofactor F430 is a nickel-containing hydrocorphinato complex that plays important roles in the enzymatic formation and oxi...
Engineering the Solid Electrolyte Interphase for Enhancing High-Rate Cycling and Temperature Adaptability of Lithium-Ion Batteries
In overcoming the barrier of rapid Li+ transfer in lithium-ion batteries under extreme temperatures, the desolvation proce...
Zirconium-Mediated Carbon-Fluorine Bond Functionalisation Through Cyclohexyne “Umpolung”
Polarity reversal, or “umpolung”, is a widely acknowledged strategy to allow organic functional groups amenable to react i...
Potent inhibitors of the human RNA ligase Rlig1 highlights its role in RNA integrity maintenance under oxidative cellular stress
Human RNA ligase 1 (Rlig1) calalyzes the ligation of 5’-phosphate to 3’-hydroxyl ends via a conserved three-step mechanism...
Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion
The chemical reduction of a pyracylene-hexa-peri-hexabenzocoronene- (HBC)-fused nanographene TPP was investigated with K a...
Periodic Law-Guided Design of Highly Stable O3-Type Layered Oxide Cathodes for Practical Sodium-Ion Batteries
O3-type NaNi0.5Mn0.5O2 cathode material exhibits significant potential for sodium-ion batteries (SIBs) owing to its high t...
Introducing halogen-bonded gates in zeolitic frameworks for efficient benzene/cyclohexene/cyclohexane separation
The separation of C6 cyclic hydrocarbons (benzene, cyclohexene, and cyclohexane) is one of the most challenging chemical s...
Different p-Block Elements Induce C3[111] Octahedral Distortion on Titanium to Generate Intense Nonlinear Effect
Acentric crystalline materials are the cornerstone of numerous cutting-edge technologies and have been highly sought-after...
Inhibiting Homogeneous Catalysis of Cobalt Ions towards Stable Battery Cycling of LiCoO2 at 4.6 V
Raising cut-off voltage increases the energy density of LiCoO2 for lithium-ion batteries, but it exacerbates the decomposi...
In Silico Screening of P,N-Ligands Facilitates Optimization of Au(III)-Mediated S-Arylation
Metal-mediated cysteine S-arylation is an emerging bioconjugation technique due to its high chemoselectivity, rapid kineti...
Discovery of fully synthetic FKBP12-mTOR molecular glues
Molecular glues are a new drug modality with the potential to engage otherwise undruggable targets. However, the rational ...
Activity and stability origin of core-shell catalysts: Unignorable atomic diffusion behavior
The exceptional oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) performances of core-shell catalysts a...
Affinity-Based Covalent Sialyltransferase Probes Enabled by Ligand-Directed Chemistry
Sialyltransferases (ST) are key enzymes found in, among others, mammals and bacteria that are responsible for producing si...
Electrochemically grafted molecular layers as on-chip energy storage molecular junctions
Molecular junctions (MJs) are well celebrated nanoelectronics devices for mimicking conventional electronic functions incl...
Synthesis of shape-tunable PbZrTiO3 nanocrystals with lattice variations for piezoelectric energy harvesting and human motion detection
PbZr0.7Ti0.3O3 cubes with tunable sizes and cuboids have been hydrothermally synthesized. PbZrTiO3 cubes with three differ...
Competing pathways to aromaticity governed by amine dehydrogenation and metal-organic complexation in on-surface synthesis
We investigated the reactivity of a gem-dichlorovinyl-carbazole precursor in the on-surface synthesis approach. Our findin...
Unravelling the pH-depended mechanism of ferroelectric polarization on different dynamic pathways of photoelectrochemical water oxidation
Ferroelectric polarization is considered to be an effective strategy capable of improving the oxygen evolution reaction (O...
Photodegradation reveals that singlet energy transfer impedes energy-gradient-driven singlet fission in polyacene blends
Singlet fission (SF) is a process that is potentially beneficial for photovoltaics by producing two triplet excitons from ...
Organic Photoredox-Catalyzed Unimolecular PCET of Benzylic Alcohols
Proton-coupled electron transfer (PCET) is a crucial chemical process involving the simultaneous or sequential transfer of...
Phosphor-converted light-emitting diodes in the marine environment: Current status and future trends
The exploitation and utilization of resources in marine environments have ignited a demand for advanced illumination and o...
Engineering Perfluoroarenes for Enhanced Molecular Barrier Effect and Chirality Transfer in Solutions
Noncovalent forces express significant impact on the photophysical properties, and flexible employment of weak forces faci...
Theoretical Study of the in situ Formation of H2O2 by Lytic Polysaccharide Monooxygenases: The Reaction Mechanism Depends on the Type of Reductant
Lytic polysaccharide monooxygenases (LPMOs) are a unique group of monocopper enzymes that exhibit remarkable ability to ca...
Influence of Lewis Basicity on the S2- Induced Synthesis of 0D Cs4PbBr6 Hexagonal Nanocrystals and Its Implications for Optoelectronics
Perovskite nanocrystals (NCs) with their excellent optical and semiconductor properties have emerged as primary candidates...