ACKNOWLEDGEMENTS

Unravelling the Polarity Preference and Effects of Electrode Layer on Wurtzite Aluminum Nitride for Piezoelectric Applications
Date:
Description:
26 Feb 2024
Aluminum nitride (AlN) is a promising material for electromechanical and optoelectronic applications due to its exceptional properties. The stability and control of the polarity of AlN ...
Congested C(sp3)-rich architectures enabled by iron-catalysed conjunctive alkylation
Date:
Description:
23 Feb 2024
Catalytic cross-coupling by transition metals has revolutionized the formation of carbon–carbon bonds in organic synthesis. However, the challenge of forming multiple alkyl–alkyl...
Ultrathin LayCoOx Nanosheets with High Porosity Featuring Boosted Catalytic Oxidation of Benzene: Mechanism Elucidation via an Experiment–Theory Combined Paradigm
Date:
Description:
12 Feb 2024
Designing transition-metal oxides for catalytically removing the highly toxic benzene holds significance in addressing indoor/outdoor environmental pollution issues.
Investigating the deactivation and regeneration mechanism of Fe-based catalysts during CO2 reduction to chemicals
Date:
Description:
1 Feb 2024
The Modified Fischer-Tropsch process converts CO2 to chemicals using a dual-function Fe-based catalyst composed typically of magnetite and iron carbides.
Floria: Fast and accurate strain haplotyping in metagenomes
Date:
Description:
31 Jan 2024
Shotgun metagenomics allows for direct analysis of microbial community genetics, but scalable computational methods for the recovery of bacterial strain genomes from microbiomes remains a key challenge.
An Expressive Ansatz for Low-Depth Quantum Approximate Optimisation
Date:
Description:
18 Jan 2024
The Quantum Approximate Optimisation Algorithm (QAOA) is a hybrid quantum-classical algorithm used to approximately solve combinatorial optimisation problems. It involves multiple iterations of a parameterised ansatz that consists of a problem and mixer Hamiltonian, with the parameters being classically optimised.
Mg/MgO interfaces as efficient hydrogen evolution cathodes causing accelerated corrosion of additive manufactured Mg alloys: A DFT analysis
Date:
Description:
17 Jan 2024
The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts, possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases, which may include oxide inclusions.
Exploring a general multi-pronged activation strategy for natural product discovery in Actinomycetes
Date:
Description:
06 Jan 2024
Natural products possess significant therapeutic potential but remain underutilized despite advances in genomics and bioinformatics. While there are approaches to activate and upregulate natural product biosynthesis in both native and heterologous microbial strains,...
Thermal Conductivity of GeTe Crystals Based on Machine Learning Potentials
Date:
Description:
05 Jan 2024
GeTe has attracted extensive research interest in thermoelectric application. In this paper, we first train a neuro-evolution potential (NEP) based on the dataset constructed by ab initio molecular dynamics (AIMD) with the Gaussian approximation potential (GAP) as a reference.
Spin-related Cu-Co pair to increase electrochemical ammonia generation on high-entropy oxides
Date:
Description:
04 Jan 2024
The electrochemical conversion of nitrate to ammonia is a way to eliminate nitrate pollutant in water. Cu-Co synergistic effect was found to produce excellent performance in ammonia generation.
Unveiling The Mechanism of The Dendrite Nucleation and Growth in Aqueous Zinc Ion Batteries
Date:
Description:
31 Dec 2023
Aqueous zinc ion batteries (ZIBs) exhibit great potential for next-generation energy storage devices. However, significant challenges exist, including the uncontrollable formation of Zn dendrite and...
Frameworked electrolytes: Ionic transport behavior and high mobility for solid state batteries
Date:
Description:
18 Dec 2023
All solid-state batteries (ASSBs) are the holy grails of rechargeable batteries, where extensive searches are ongoing in the pursuit of ideal solid-state electrolytes...
Enhancing the photocatalytic upcycling of polystyrene to benzoic acid: a combined computational-experimental approach for acridinium catalyst design
Date:
Description:
18 Dec 2023
Converting polystyrene into value-added oxygenated aromatic compounds is an attractive end-of-life upcycling strategy. However, identification of appropriate catalysts often involves laborious ...
Enhancing the impact property of high-entropy alloys with graphene layers: a molecular dynamics study
Date:
Description:
09 Dec 2023
High-entropy alloy (HEA) and graphene have high strength, and both have been explored as shielding materials for impact protection. Very recently, HEA/graphene composites with HEA as the matrix and graphene as reinforcing phase have attracted great interests.
Membrane platform protein PulF of the Klebsiella type II secretion system forms a trimeric ion channel essential for endopilus assembly and protein secretion
Date:
Description:
08 Dec 2023
Type IV pili and type II secretion systems (T2SS) are crucial for bacterial adaptation, virulence, and environmental impact. A common mechanism underlying their multiple functions involves assembly of dynamic plasma membrane-anchored filaments—the (endo)pili.
Isotropic discretization methods of Laplacian and generalized divergence operators in phase field models
Date:
Description:
04 Dec 2023
Phase field models have been extensively used to address various physical phenomena. However, discretization-induced anisotropy remains a longstanding challenge for phase field models. By using a hexagonal mesh in 2D, we describe isotropic discretization methods for the computation of Laplacian and generalized divergence operators.
Designing Efficient Single-Atom Alloy Catalysts for Selective C═O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study
Date:
Description:
23 Nov 2023
Selective hydrogenation of α,β-unsaturated aldehydes into unsaturated alcohols is a process in high demand in organic synthesis, pharmaceuticals, and food production. This process requires the precise hydrogenation of C═O bonds, a challenge that requires a tailored catalyst.
Balanced NOx– and Proton Adsorption for Efficient Electrocatalytic NOx– to NH3 Conversion
Date:
Description:
18 Nov 2023
Electrocatalytic nitrate (NO3–)/nitrite (NO2–) reduction reaction (eNOx–RR) to ammonia under ambient conditions presents a green and promising alternative to the Haber–Bosch process. Practically available NOx– sources, such as wastewater or plasma-enabled nitrogen oxidation reaction (p-NOR),...
A chiral pentanidium and pyridinyl-sulphonamide ion pair as an enantioselective organocatalyst for Steglich rearrangement
Date:
Description:
9 Nov 2023
Enantioselective ion pair catalysis has gained significant attention due to its ability to exert selectivity control in various reactions. Achiral counterions have been found to play crucial roles in...
Highly efficient immobilized PN3P-pincer iridium catalyst for dehydrogenation of neat formic acid
Date:
Description:
31 Oct 2023
Formic acid (FA) has been well recognized as one of the most promising hydrogen carriers. The dehydrogenation of the FA could offer an efficient process to on-demand hydrogen generation...
Ideal plasticity and shape memory of nanolamellar high-entropy alloys
Date:
Description:
13 Oct 2023
Understanding the relationship among elemental compositions, nanolamellar microstructures, and mechanical properties enables the rational design of high-entropy alloys (HEAs).
Targeting Toll-like receptor-driven systemic inflammation by engineering an innate structural fold into drugs
Date:
Description:
13 Oct 2023
There is a clinical need for conceptually new treatments that target the excessive activation of inflammatory pathways during systemic infection. Thrombin-derived C-terminal peptides (TCPs) are endogenous anti-infective immunomodulators interfering with CD14-mediated TLR-dependent immune responses.
Simultaneously enhancing the tensile strength and ductility of high entropy alloys by nanoscale precipitates/fillers
Date:
Description:
11 Oct 2023
High entropy alloys (HEAs) in the solid solution (SS) phase have attracted much attention due to their novel strengthening mechanisms. Recent studies have shown that introducing nanoscale precipitates/fillers can further strengthen the SS HEAs.
White matter functional gradients and their formation in adolescence
Date:
Description:
19 Sept 2023
It is well known that functional magnetic resonance imaging (fMRI) is a widely used tool for studying brain activity. Recent research has shown that fluctuations in fMRI data can reflect functionally ...
Crack Tip Dislocation Activity in Refractory High-Entropy Alloys
Date:
Description:
15 Sept 2023
Dislocation activities play an important role in the deformation and failure of refractory high-entropy alloys (RHEAs). However, the impact of chemical short-range ordering (SRO) on dislocation...
In-silico design of covalent organic framework membranes for efficient water/ethanol separation
Date:
Description:
14 Sept 2023
Covalent organic frameworks (COFs) have recently emerged as a promising class of nanoporous materials for membrane separation. At present, COF membranes are not efficient for separation of water from ethanol...
An Isotropic Discretization with Semi-implicit Approach for Phase Field Model of Alloy Solidification
Date:
Description:
2 Sept 2023
Quantitative phase field models have been extensively used to study the solidification behavior of alloys under different conditions. However, a longstanding challenge of phase field models is the directional...
Multi-level and joint attention networks on brain functional connectivity for cross-cognitive prediction
Date:
Description:
21 Aug 2023
Deep learning on resting-state functional MRI (rs-fMRI) has shown great success in predicting a single cognition or mental disease. Nevertheless, cognitive functions or mental diseases may share ...
Upcycling of non-biodegradable plastics by base metal photocatalysis
Date:
Description:
14 Aug 2023
Globally, only around 9% of plastic waste is currently recycled, leaving a staggering 91% in landfills, incinerators, or discarded into the environment. The majority of the unrecycled plastics consist of non-biodegradable polyolefins,...
Organocatalytic Aerobic Oxidative Degradation of Polystyrene to Aromatic Acids
Date:
Description:
14 Aug 2023
Polystyrenes are among the most prevalent commercial plastics produced worldwide, but their end-of-life treatment remains highly suboptimal today. Although currently only in their infancy, chemical upcycling of polystyrenes into...
A Universal Chelation-Induced Selective Demetallization Strategy for Bioceramic Nanosheets (BCene)
Date:
Description:
10 Aug 2023
The emergence of nanosheet materials like graphene and phosphorene, which are created by breaking the interlayer van der Waals force, has revolutionized multiple fields. Layered inorganic materials ...
Strong electron-phonon coupling and bipolarons in Sb2 S3
Date:
Description:
7 Aug 2023
Antimony sulfide (Sb2S3) is an Earth-abundant and nontoxic material that is under investigation for solar energy conversion applications. However, it still suffers from poor power conversion efficiency ...
Tuning Topology and Scaffolding Units in Nanoporous Polymeric Materials for Efficient Iodine Adsorption and Detection
Date:
Description:
24 Jul 2023
The precise control of scaffold elements and topologies of nanoporous materials shows great prospects in the application of adsorption and separation. In this work, two kinds of porous polymers, silsesquioxane-based porous polymers (PCSs) and...
Modelling Inter-rater Uncertainty in Spoken Language Assessment
Date:
Description:
21 Jul 2023
In a subjective task, such as Spoken Language Assessment (SLA), the reference scores provided by different human raters may vary. A collection of annotated scores from multiple raters can be interpreted as an expression of data uncertainty.
Metabolism-related brain morphology accelerates aging and predicts neurodegenerative diseases and stroke: a UK Biobank study
Date:
Description:
29 Jun 2023
Metabolic syndrome (MetS) is characterized by a constellation of metabolic risk factors, including obesity, hypertriglyceridemia, low high-density lipoprotein (HDL) levels, hypertension, and hyperglycemia, and is associated with stroke and neurodegenerative diseases
First-Principles Investigation into the Contributions of ORR and HER in Magnesium Corrosion
Date:
Description:
28 Jun 2023
Recent experiments have demonstrated that oxygen reduction reaction (ORR) can contribute significantly to Mg corrosion in addition to hydrogen reduction reaction (HER). However, its contributions at various stages of Mg corrosion remains unclear
Breast cancer risk stratification using genetic and non-genetic risk assessment tools for 246,142 women in the UK Biobank.
Date:
Description:
16 Jun 2023
Purpose : The benefit of using individual risk prediction tools to identify high-risk individuals for breast cancer (BC) screening is uncertain, despite the personalized approach of risk-based screening.
67 million natural product-like compound database generated via molecular language processing
Date:
Description:
19 May 2023
Natural products are a rich resource of bioactive compounds for valuable applications across multiple fields such as food, agriculture, and medicine. For natural product discovery, high throughput in silico screening offers a cost-effective alternative to traditional resource-heavy assay-guided exploration...
Numerical simulation and experimental study of normal force and particle speed in the robotic stream finishing process
Date:
Description:
12 May 2023
Normal force and particle speed are the two most important parameters in determining the mass removal rate on the workpiece in the stream finishing process. However, quantifying them is still a big challenge due to the complexity of...
Carbon nitride mediated synthesis of titanium-based electrodes for high-performance asymmetric supercapacitors
Date:
Description:
02 May 2023
Rational design of electrode materials with specific compositions and unique morphological and structural features to achieve supercapacitors (SCs) with high energy densities without compromising their inherent electrochemical merits remains a great challenge.
Amyloid-β Accumulation in Relation to Functional Connectivity in Aging: a Longitudinal Study
Date:
Description:
29 Apr 2023
The brain undergoes many changes at pathological and functional levels in healthy aging. This study employed a longitudinal and multimodal imaging dataset from the OASIS-3 study ...
Selective furanyl ring hydrogenation of 5-hydroxymethylfurfural at sub-ambient temperature via steric effect on decorated Pd surfaces
Date:
Description:
17 Apr 2023
It is a great challenge to synthesize the medical intermediate 5-hydroxymethyltetrahydrofurfural (HMTHF) from selective hydrogenation of 5-hydroxymethylfurfural (HMF)...
Uncovering the Binder Interactions with S-PAN and MXene for Room Temperature Na–S Batteries
Date:
Description:
10 Apr 2023
MXenes and sulfurized polyacrylonitrile (S-PAN) are emerging as possible contenders to resolve the polysulfide dissolution and volumetric expansion issues in sodium–sulfur batteries.
Molecular Interactions between APIs and Enteric Polymeric Excipients in Solid Dispersion: Insights from Molecular Simulations and Experiments
Date:
Description:
06 Apr 2023
Solid dispersion of poorly soluble APIs is known to be a promising strategy to improve dissolution and oral bioavailability. To facilitate the development and commercialization of a successful solid dispersion formulation,...
Benchmarking tandem mass spectra of small natural product molecules via ab initio molecular dynamics
Date:
Description:
28 Mar 2023
Natural products have proven to be valuable, particularly in the fields of drug discovery and chemogenomics. Tandem mass spectrometry, along with reference...
Short-range ordering alters the dislocation nucleation and propagation in refractory high-entropy alloys
Date:
Description:
27 Mar 2023
The role of short-range ordering (SRO) in the dislocation kinetics in refractory high-entropy alloys (RHEAs) remains controversial. On one hand, it was shown by simulations...
Overcoming the adhesion paradox and switchability conflict on rough surfaces with shape-memory polymers
Date:
Description:
20 Mar 2023
Smart adhesives that can be applied and removed on demand play an important role in modern life and manufacturing. However, current smart adhesives made of elastomers...
Pathways link environmental and genetic factors with structural brain networks and psychopathology in youth
Date:
Description:
17 Mar 2023
Adolescence is a period of significant brain development and maturation, and it is a time when many mental health problems first emerge...
Visual-Policy Learning through Multi-Camera View to Single-Camera View Knowledge Distillation for Robot Manipulation Tasks
Date:
Description:
13 Mar 2023
The use of multi-camera views simultaneously has been shown to improve the generalization capabilities and performance of visual policies. However, the hardware cost and design constraints in real-world scenarios can potentially make it challenging to use multiple cameras.
Mechanistic insights into selective ethylene formation on the χ-Fe5C2 (510) surface
Date:
Description:
9 Mar 2023
While iron carbide catalysts are widely used to produce diverse hydrocarbons during Fisher-Tropsch synthesis, the complexity of the catalyst and reaction makes it very challenging to obtain a deep understanding of the chemical process and to further improve the performance.
Interlayer hybridization in a van der Waals quantum spin-Hall insulator/superconductor heterostructure
Date:
Description:
8 Mar 2023
In this work, we present an angle-resolved photoemission spectroscopy study of a 1T′-WTe2 monolayer epitaxially grown on NbSe2 substrates, a prototypical quantum spin Hall insulator (QSHI)/superconductor heterojunction
Heterogeneous Graph Convolutional Neural Network via Hodge-Laplacian for Brain Functional Data
Date:
Description:
18 Feb 2023
This study proposes a novel heterogeneous graph convolutional neural network (HGCNN) to handle complex brain fMRI data at regional and across-region levels.
Crystal superlattices for versatile and sensitive quantum spectroscopy
Date:
Description:
14 Feb 2023
Nonlinear interferometers with quantum correlated photons have been demonstrated to improve optical characterization and metrology. These interferometers can be used in gas spectroscopy...
Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities
Date:
Description:
10 Feb 2023
Through the lens of organocatalysis and phase transfer catalysis, we will examine the key components to calculate or predict catalysis-performance metrics, such as turnover frequency...
An Expressive Ansatz for Low-Depth Quantum Optimisation
Date:
Description:
9 Feb 2023
The Quantum Approximate Optimisation Algorithm (QAOA) is a hybrid quantum-classical algorithm used to approximately solve combinatorial optimisation problems.
Defining neutralization and allostery by antibodies against COVID-19 variants
Date:
Description:
23 Jan 2023
The changing landscape of mutations in the SARS-CoV-2 Spike protein is linked to the emergence of variants, immune-escape and reduced efficacy of the existing repertoire of anti-viral antibodies.
Surface charge as activity descriptors for electrochemical CO2 reduction to multi-carbon products on organic-functionalised Cu
Date:
Description:
20 Jan 2023
Intensive research in electrochemical CO2 reduction reaction has resulted in the discovery of numerous high-performance catalysts selective to multi-carbon products, with most of these catalysts still being purely transition metal based.
Experimental and computational characterisation of an artificial light harvesting complex
Date:
Description:
10 Jan 2023
Photosynthesis has been shown to be a highly efficient process for energy transfer in plants and bacteria. Like natural photosynthetic systems, the artificial light harvesting complex (LHC) BODIPY pillar[5]arene exhibits Förster resonance energy transfer (FRET).
Dynamics of the fcc-to-bcc phase transition in single-crystalline PdCu alloy nanoparticles
Date:
Description:
06 Jan 2023
Two most common crystal structures in metals and metal alloys are body-centered cubic (bcc) and face-centered cubic (fcc) structures. The phase transitions between these structures play an important role in the production of durable and functional metal alloys.
Formulation and Skin Permeation of Active-Loaded Lipid Nanoparticles: Evaluation and Screening by Synergizing Molecular Dynamics Simulations and Experiments
Date:
Description:
27 Dec 2022
Encapsulation into nanoparticles (NPs) is a potential method to deliver pharmaceutical/cosmetic actives deep into the skin. However, understanding the NP formulations and...
Monte Carlo Ensemble Neural Network for the diagnosis of Alzheimer’s disease
Date:
Description:
24 Nov 2022
Convolutional neural networks (CNNs) have been increasingly used in the computer-aided diagnosis of Alzheimer’s Disease (AD). This study takes the advantage of the 2D-slice CNN fast computation and ensemble approaches to develop a...
Grain-Boundary-Rich Triphasic Artificial Hybrid Interphase Toward Practical Magnesium Metal Anodes
Date:
Description:
20 Nov 2022
Magnesium metal anodes have attracted widespread attention for their high volumetric capacity and natural abundance, but are precluded from practical applications by poor rate capability and...
In Situ Formed Magnesiophilic Sites Guiding Uniform Deposition for Stable Magnesium Metal Anodes
Date:
Description:
10 Nov 2022
Owing to its high volumetric capacity and natural abundance, magnesium (Mg) metal has attracted tremendous attention as an ideal anode material for rechargeable Mg batteries. 
Formic Acid Dehydrogenation via an Active Ruthenium Pincer Catalyst Immobilized on Tetra-Coordinated Aluminum Hydride Species Supported on Fibrous Silica Nanospheres
Date:
Description:
08 Nov 2022
The demand for harmless and efficient energy sources is remarkably expanding, particularly after the increased awareness of global warming, greenhouse gas emissions, immense fossil fuel consumption, and so forth.
Spherical Templating Spherical Templating of CoSe2 Nanoparticle-Decorated MXenes for Lithium–Sulfur Batteries CoSe2 Nanoparticle-Decorated MXenes for Lithium–Sulfur Batteries
Date:
Description:
31 Oct 2022
Two-dimensional MXenes produce competitive performances when incorporated into lithium–sulfur batteries (LSBs), solving key problems such as the poor electronic conductivity of sulfur and dissolution of its polysulfide intermediates.
Pivotal role of reversible NiO6 geometric conversion in oxygen evolution
Date:
Description:
26 Oct 2022
Realizing an efficient electron transfer process in the oxygen evolution reaction by modifying the electronic states around the Fermi level is crucial in developing high-performing and robust electrocatalysts.
Machine learning-based inverse design for single-phase high entropy alloys
Date:
Description:
20 Oct 2022
In this work, we develop an inverse design framework to search for single-phase high entropy alloys (HEAs) subjected to specified phase targets and constraints. This framework is based on the fast grid search in the composition–temperature space,...
A size-consistent Grüneisen-quasiharmonic approach for lattice thermal conductivity
Date:
Description:
20 Oct 2022
We propose a size-consistent Grüneisen-quasiharmonic approach (GQA) to calculate the lattice thermal conductivity κ where the Grüneisen parameters that measure the degree of phonon anharmonicity are calculated directly using first-principles calculations.
Periodic structural changes in Pd nanoparticles during oscillatory CO oxidation reaction
Date:
Description:
19 Oct 2022
Nanoparticle (NP) catalysts are ubiquitous in energy systems, chemical production, and reducing the environmental impact of many industrial processes. Under reactive environments, the availability of catalytically active sites on the NP surface is determined by its dynamic structure.
Poly-adamantane as precursor for low temperature chemical vapor deposition of nanocrystalline diamond films
Date:
Description:
19 Oct 2022
Nanocrystalline diamond (NCD) films are technologically important tribological coatings and their large area, uniform growth is needed for a wide range of applications. The conventional growth of NCD requires the seeding of the foreign substrates by detonation nanodiamond particles.
Mechanics of Shape-Locking-Governed R2G Adhesion with Shape Memory Polymers
Date:
Description:
06 Oct 2022
Shape memory polymers (SMPs), with unique properties such as tunable elastic modulus, temporary shape locking and shape recovery upon external stimulation, are emerging as a new class of smart materials with switchable adhesion capabilities.
Elucidating the Chemical Order and Disorder in High-Entropy MXenes: A High-Throughput Survey of the Atomic Configurations in TiVNbMoC3 and TiVCrMoC3
Date:
Description:
05 Oct 2022
Expanding the MXene design space from ordered and random double-transition-metal (DTM) MXenes to include high-entropy (HE) MXenes with four or more principal elements enables a powerful approach for enhancing MXene properties.
Direct Electron Transfer Enables Highly Efficient Dual Emission Modes of Mn2+-Doped Cs2Na1–xAgxBiCl6 Double Perovskites
Date:
Description:
04 Oct 2022
Double perovskites with bright emission, low toxicity, and excellent stability have drawn considerable attention. Herein, we report the hydrothermal synthesis of Mn2+-doped Cs2Na1–xAgxBiCl6 double perovskites that exhibit dual emission modes.
A first-principles investigation of the linear thermal expansion coefficients of BeF2: giant thermal expansion
Date:
Description:
22 Sept 2022
We present the results of a theoretical investigation of the linear thermal expansion coefficients (TECs) of BeF2, within a direct Grüneisen formalism where symmetry-preserving deformations are employed.
UiO-66 Metal Organic Frameworks with High Contents of Flexible Adipic Acid co-Linkers
Date:
Description:
13 Sept 2022
Adipic acid, an industrially-important chemical which can be sustainably derived from biomass and post-consumer nylon, is traditionally overlooked as a linker for MOFs.
SARS-CoV-2 spike protein aggregation is triggered by bacterial lipopolysaccharide
Date:
Description:
1 Sept 2022
SARS-CoV-2 spike (S) protein is crucial for virus invasion in COVID-19. Here, we showed that lipopolysaccharide (LPS) can trigger S protein aggregation at high doses of LPS and S protein.
π-Extended Poly(benzimidazoanthradiisoquinolinedione) Ladder-type Conjugated Polymer
Date:
Description:
1 Sept 2022
Since the 1960s, poly(benzobisimidazobenzophenathrolinedione) (BBL) has been the only n-type ladder-type conjugated polymer (LCP) that is utilized in thin film electronic devices.
Aggregation Induced Emission-active Poly(acrylates) for Electrofluorochromic Detection of Nitroaromatic Compounds
Date:
Description:
19 Aug 2022
Two aggregation induced emission (AIE) -active poly(acrylates) bearing triphenylvinyl-functionalized phenylcarbazole and triphenylamine pendants, respectively, were synthesized.
Neutral Antiaromatic Bis(1,2-dithiolene)-Chelated Nickel Complexes Bearing Multiradical Characters
Date:
Description:
15 Aug 2022
Metal–organic complexes with radical characteristics are unique species attracting immense attention in recent years due to their peculiar properties and promising applicability..
High Utilization of Composite Magnesium Metal Anodes Enabled by a Magnesiophilic Coating
Date:
Description:
10 Aug 2022
Metallic magnesium is a promising high-capacity anode material for energy storage technologies beyond lithium-ion batteries.
Ultra-flat and long-lived plasmons in a strongly correlated oxide
Date:
Description:
9 Aug 2022
Plasmons in strongly correlated systems are attracting considerable attention due to their unconventional behavior caused by electronic correlation effects.
Short-Range Ordering and its Impact on Thermodynamic Property of High-Entropy Alloys
Date:
Description:
26 July 2022
Short-range ordering and atomic segregation have been observed experimentally in high-entropy alloys (HEAs). Understanding their impact on the melting temperature is crucial to the rational design of HEAs.
Interindividual Variability in Functional Connectivity Discovers Differential Development of Cognition and Transdiagnostic Dimensions of Psychopathology in Youth
Date:
Description:
14 July 2022
Cognitive and psychological development during adolescence is different from one another, which is rooted in individual differences in...
A first-principles-based high fidelity, high throughput approach for the design of high entropy alloys
Date:
Description:
13 July 2022
Here, we present a preselected small set of ordered structures (PSSOS) method, a first principles-based high fidelity (HF), high throughput (HT) approach, for fast screening of the large ...
Dual Ligand Enabled Nondirected C–H Chalcogenation of Arenes and Heteroarenes
Date:
Description:
27 June 2022
Chalcogenide motifs are present as principal moieties in a vast array of natural products and complex molecules. Till date, the construction of these chalcogen motifs has been restricted...
Chinese adult brain atlas with functional and white matter parcellation
Date:
Description:
20 June 2022
Brain atlases play important roles in studying anatomy and function of the brain. As increasing interests in multi-modal magnetic resonance imaging (MRI) approaches...
Rhodium-Catalyzed Ring Expansion Reactions for the Concise Construction of Densely Functionalized Oxathionines and Oxathiocines
Date:
Description:
10 June 2022
Ring expansion reactions have been proven to be efficient tools for building medium-sized rings with broad applications in synthetic and medicinal chemistry.
Wafer-scale solution-processed 2D material analog resistive memory array for memory-based computing
Date:
Description:
1 June 2022
Realization of high-density and reliable resistive random access memories based on two-dimensional semiconductors is crucial toward their development in next-generation information storage and neuromorphic computing.
Thermally Evaporated ZnSe for Efficient and Stable Regular/Inverted Perovskite Solar Cells by Enhanced Electron Extraction
Date:
Description:
22 May 2022
Electron transport layers (ETLs) are crucial for achieving efficient and stable planar perovskite solar cells (PSCs). Reports on versatile inorganic ETLs using a simple film fabrication method and applicability for both low-cost planar regular and inverted PSCs with excellent efficiencies (> 22%) and high stability are very limited.
High-Performance Li-O2 Batteries Enabled by Dibenzo-24-Crown-8 Aldehyde Derivative as Electrolyte Additives
Date:
Description:
4 May 2022
Aprotic Li-O2 batteries (LOB) with high theoretical energy density usually experience cathode clogging by insoluble Li2O2, along with high charge overpotential from its insulating nature.
Programmable selective acylation of saccharides mediated by carbene and boronic acid
Date:
Description:
4 May 2022
Chemical synthesis or modification of saccharides remains a major challenge largely because site-selective reactions on their many similar hydroxyl groups are difficult.
Reactivity of Diamines in Acyclic Diamino Carbene Gold Complexes
Date:
Description:
4 May 2022
Acyclic diamino carbenes (ADCs) are interesting alternatives to their more widely studied N-heterocyclic carbene counterparts, particularly due to their greater synthetic accessibility and properties such as increased sigma donation and structural flexibility.
Enhanced Stability and Mechanical Properties of a Graphene–Protein Nanocomposite Film by a Facile Non-Covalent Self-Assembly Approach
Date:
Description:
1 Apr 2022
Graphene-based nanocomposite films (NCFs) are in high demand due to their superior photoelectric and thermal properties, but their stability and mechanical properties form a bottleneck.
Predicting diagnosis 4 years prior to Alzheimer’s disease incident
Date:
Description:
24 Mar 2022
This study employed a deep learning longitudinal model, graph convolutional and recurrent neural network (graph-CNN-RNN), on a series of brain structural MRI scans for AD prognosis. It characterized whole-brain morphology via...
Explore the full temperature-composition space of 20 quinary CCAs for FCC and BCC single-phases by an iterative machine learning + CALPHAD method
Date:
Description:
22 Mar 2022
The search for desired complex concentrated alloys (CCAs) remains a daunting task because of the vast temperature/chemical composition space. While CALPHAD is a reliable technique, it requires intensive computations.
Carbene-Catalyzed Enantioselective Sulfonylation of Enone Aryl Aldehydes: A New Mode of Breslow Intermediate Oxidation
Date:
Description:
11 Mar 2022
A carbene-catalyzed sulfonylation reaction between enone aryl aldehydes and sulfonyl chlorides is disclosed. The reaction effectively installs sulfone moieties in a highly enantioselective manner to afford sulfone-containing bicyclic lactones.
Upcycling Silicon Photovoltaic Waste into Thermoelectrics
Date:
Description:
07 Mar 2022
Two decades after the rapid expansion of photovoltaics, the number of solar panels reaching the end-of-life is increasing. While precious metals such as silver and copper are usually recycled, silicon,...
Chemical affinity can govern notch-tip brittle-to-ductile transition in metallic glasses
Date:
Description:
14 Feb 2022
Chemical short-range order (CSRO) has emerged as an important index of material properties for multicomponent metallic alloys and glasses, but its role in transition between brittle and ductile fracture mechanisms is not understood.
Synthesis of chiral sulfinate esters by asymmetric condensation
Date:
Description:
14 Feb 2022
Achiral sulfur functional groups such as sulfonamide, sulfone, thiols and thioethers are common in drugs and natural products. However, chiral sulfur functional groups are often neglected as pharmacophores1–3; but sulfoximine, with its unique physicochemical and...
Unraveling the Synergistic Effect of Re and Cs Promoters on Ethylene Epoxidation over Silver Catalysts with Machine Learning-Accelerated First-Principles Simulations
Date:
Description:
04 Feb 2022
Co-promotion of Ag catalysts by Re and Cs leads to ethylene oxide (EO) selectivity higher than that achievable by either promoter alone. However, the atomistic and electronic mechanisms behind this synergistic co-promotion remain unclear. 
Spatio-temporal directed acyclic graph learning with attention mechanisms on brain functional time series and connectivity
Date:
Description:
30 Jan 2022
We develop a deep learning framework, spatio-temporal directed acyclic graph with attention mechanisms (ST-DAG-Att), to predict cognition and disease using functional magnetic resonance imaging (fMRI). 
Low-temperature dielectric relaxation associated with NbO6 octahedron distortion in antimony modified potassium sodium niobate ceramics
Date:
Description:
29 Jan 2022
Although the antimony (Sb) has been widely used to modify potassium sodium niobate (KNN) ceramics for tailoring the phase structure and performance, the role of Sb still remains insufficiently understood,...
Electric Field-Induced Phase Transition of Nanowires on Germanium(001) Surfaces
Date:
Description:
25 Jan 2022
The manipulation of conductive nanowires (NWs) on semiconductor platforms provides important insights into the fabrication of nanoscale electronic devices. In this work, we directly observed the electric field-induced phase transitions in...
A Dual-Surface Mechanism of Oxidant-Free Pyrrole Polymerization in the Two-Dimensional Titanium Carbide (MXene) Interlayer Nanospace
Date:
Description:
18 Jan 2022
The influence of confinement in acidic nanotemplates on the polymerization reaction of pyrrole was previously reported. Similarly, an in situ oxidant-free polymerization of pyrrole on and in between the Ti3C2 MXene layers has been demonstrated experimentally.
Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation
Date:
Description:
10 Jan 2022
The applications of axially chiral benzonitriles and their derivatives remain mostly unexplored due to their synthetic difficulties. Here we disclose an unusual strategy for atroposelective access to benzonitriles via formation of the nitrile unit on biaryl scaffolds pre-installed...
Robust and Resource-Efficient Data-Free Knowledge Distillation by Generative Pseudo Replay
Date:
Description:
09 Jan 2022
Data-Free Knowledge Distillation (KD) allows knowledge transfer from a trained neural network (teacher) to a more compact one (student) in the absence of original training data. Existing works use a validation set to monitor the accuracy of the student over... 
Impact velocity-dependent bonding mechanisms in metal cold spray
Date:
Description:
07 Jan 2022
In this paper, we probe the bonding mechanisms for an impacting particle on a substrate, as in the cold spray process, over a range of impact velocities using molecular dynamics simulations. For the model copper/copper system,...
Highly Efficient Multiphoton Absorption of Zn-AIEgen Frameworks
Date:
Description:
28 Dec 2021
A series of luminescent frameworks were synthesized from the selective combination of AIE-linker tetra-(4-carboxylphenyl)ethylene (H 4 TCPE) and Zn 2+ . Complex 1 was formed by the close packing of Zn-TCPE hinge, and isostructural complexes 2 - 5 were constructed by the linkage of...
First-Principles Study of Surface Orientation Dependent Corrosion of BCC Iron
Date:
Description:
17 Dec 2021
Using inputs from first-principles calculations, an ab initio model was employed to investigate crystal orientation dependent corrosion behavior of BCC iron. Results showed that the sequence of corrosion susceptibility of BCC Fe surfaces is in the order of (100)>(111)>(211)>(310)>(110).
Extraordinary strain hardening from dislocation loops in defect-free Al nanocubes
Date:
Description:
10 Dec 2021
The interaction of crystalline defects leads to strain hardening in bulk metals. Metals with high stacking fault energy (SFE), such as aluminum, tend to have low strain hardening rates due to an inability to form stacking faults and deformation twins.
Uncovering the Self-Organized Nanowires on Au-Modified Ge(001) Surfaces
Date:
Description:
09 Dec 2021
A fundamental understanding of the atomic and electronic structures of metallic nanowires (NWs) on semiconductors is critical for micro- or molecular electronics. The deposition of Au atoms on Ge(001) surfaces can trigger the self-assembly of atomic NWs extending for hundreds of...
Modified Embedded-Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals
Date:
Description:
01 Dec 2021
Modified embedded-atom method (MEAM) potentials have been widely used in molecular dynamics (MD) simulations to describe the interatomic interactions in metallic systems. However, conventional MEAM potentials are almost exclusively fit to a limited number of key...
Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
Date:
Description:
29 Nov 2021
Interfacial adhesion between polymer matrix and reinforcing silica nanoparticles plays an important role in strengthening polypropylene (PP) composite. To improve the adhesion strength,... 
Common functional brain networks between attention deficit and disruptive behaviors in youth
Date:
Description:
20 Nov 2021
Attention deficits (AD) and disruptive behavior (DB) are highly comorbid youth externalizing behaviors. This study aimed to study reliable functional brain networks shared by AD and DB in youth aged from 8 to 21 years... 
Integrated structural and functional atlases of Asian children from infancy to childhood
Date:
Description:
09 Nov 2021
The developing brain grows exponentially in the first few years of life. There is a need to have age-appropriate brain atlases that coherently characterize the geometry of the cerebral cortex, white matter tracts, and functional organization.
Rechargeable Magnesium Batteries Enabled by Conventional Electrolytes with Multifunctional Organic Chloride Additives
Date:
Description:
08 Nov 2021
The development of a conventional electrolyte, based on commercially available magnesium (Mg) salts in organic solvents, remains one of the most challenging quests for rechargeable Mg batteries. Conventional electrolytes typically form a passivation layer on Mg metal anode,...
Deterministic, scalable, and entanglement efficient initialization of arbitrary quantum states
Date:
Description:
26 Oct 2021
Quantum computing promises to provide exponential speed-ups to certain classes of problems. In many such quantum algorithms, a classical vector b is encoded in the amplitudes of a quantum state |bi.
Revisiting Cl-Induced Degradation of MnS Inclusions Using DFT
Date:
Description:
25 Oct 2021
TCl-induced passivity breakdown is one of the major causes of corrosion for ferrous alloys. On a passive layer, manganese sulfide (MnS) inclusions are known to be the preferred sites for pit initiation. While the breakdown process has been examined,...
The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts
Date:
Description:
20 Oct 2021
The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent. Here we show that combining well-defined model catalysts, atmospheric pressure reaction kinetics,...
Synthesis of C-glycosides by Ti-catalyzed stereoselective glycosyl radical functionalization
Date:
Description:
12 Oct 2021
C-Alkyl glycosides occur widely in nature and are indispensable in drug development programs, owing to their diverse range of medicinal properties. Previous synthetic efforts often utilize stoichiometric reagents,... 
Simultaneously enhancing the strength and toughness of short fiber reinforced thermoplastic composites by fiber cross-linking
Date:
Description:
08 Oct 2021
In recent years, short fiber reinforced thermoplastic composites (SFRTPCs) have attracted significant interest due to their low density, high strength and toughness, environmental resistance and low cost.
Interactions between Poloxamer, PEOx-PPOy-PEOx, and Non-ionic Surfactant, Sucrose Monolaurate: A Study on Potential Allergenic Effect using Model Phospholipid Membrane
Date:
Description:
07 Oct 2021
Sugar-based surfactants are involved in skin related allergy cases in the past decade. Skin irritation starts with the interaction of the surfactant with the skin lipids leading to lipid emulsification and eventual barrier damage.
SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate
Date:
Description:
23 Sep 2021
Surface-enhanced Raman spectroscopy (SERS) was employed to gain an understanding of the chemical enhancement mechanism of 2,4,5-trichlorophenoxyacetic acid (2,4,5-T), an Agent Orange, adsorbed on a silver substrate surface.
Broadband diffraction of correlated photons from crystal superlattices
Date:
Description:
02 Sep 2021
Sources of broadband quantum correlated photons present a valuable resource for quantum metrology, sensing, and communication. Here, we report the generation of spectrally broadband correlated photons from...
Manipulating Intermediates at the Au–TiO2 Interface over InP Nanopillar Array for Photoelectrochemical CO2 Reduction
Date:
Description:
31 Aug 2021
Photoelectrochemical (PEC) reduction of CO2 with H2O is a promising approach to convert solar energy and greenhouse gas into value-added chemicals or fuels. However, the exact role of structures and interfaces of photoelectrodes in governing the...
Simultaneously enhancing the ultimate strength and ductility of high-entropy alloys via short-range ordering
Date:
Description:
16 Aug 2021
Simultaneously enhancing strength and ductility of metals and alloys has been a tremendous challenge. Here, we investigate a CoCuFeNiPd high-entropy alloy (HEA), using a combination of Monte Carlo method, molecular dynamic simulation...
Mechanistic Investigation of Electrostatic Field-Enhanced Water Evaporation
Date:
Description:
26 Jul 2021
Investigations on external electrostatic field (EEF)-enhanced liquid water evaporation have been reported decades ago, which suggest that molecular alignment and polarization tuned by EEF accelerating the phase change process could...
Designing Intrinsic Topological Insulators in Two-Dimensional Metal−Organic Frameworks
Date:
Description:
20 Jul 2021
The connection between electronic structures of metal−organic frameworks (MOFs) and their building subunits is a key cornerstone for rational MOF material design. Some two-dimensional conjugated MOFs were reported to be topological insulators.
A Stretchable and Transparent Electrode Based on PEGylated Silk Fibroin for In Vivo Dual-Modal Neural-Vascular Activity Probing
Date:
Description:
18 Jul 2021
Transparent electrodes that form seamless contact and enable optical interrogation at the electrode–brain interface are potentially of high significance for neuroscience studies. Silk hydrogels can offer an ideal platform for transparent neural interfaces...
Electron n-doping of a highly electron-deficient chlorinated benzodifurandione-based oligophenylene vinylene polymer using benzyl viologen radical cations
Date:
Description:
15 Jul 2021
Benzodifurandione-based oligophenylene vinylene (BDOPV) is a very strong electron-accepting moiety that has a very low lowest unoccupied molecular orbital (LUMO) value of −4.24 eV. Consequently, benzodifurandione-based polyphenylene vinylene (BDPPV)...
A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
Date:
Description:
14 Jul 2021
As a unique class of molecular electronic materials, organic donor–acceptor complexes now exhibit tantalizing prospect for heat–electricity interconversion. Over the past decades, in design of these materials for thermoelectric applications,...
Molecular dynamics simulations to elucidate translocation and permeation of active from lipid nanoparticle to skin: complemented by experiments
Date:
Description:
05 Jul 2021
One of the most realistic approaches for delivering actives (pharmaceuticals/cosmetics) deep into skin layers is encapsulation into nanoparticles (NPs). Nonetheless, molecular-level mechanisms related to active delivery from NPs to the skin...
Pentanidium-Catalyzed Direct Assembly of Vicinal All-Carbon Quaternary Stereocenters through C(sp3)-C(sp3) Bond Formation
Date:
Description:
26 Jun 2021
The stereoselective construction of vicinal all-carbon quaternary stereocenters has long been a formidable synthetic challenge. Direct asymmetric coupling of a tertiary carbon nucleophile with a tertiary carbon electrophile is...
Tunable Nitrogen-Doping of Sulfur Host Nanostructures for Stable and Shuttle-Free Room-Temperature Sodium–Sulfur Batteries
Date:
Description:
14 Jun 2021
Room-temperature sodium–sulfur batteries have potential in stationary applications, but challenges such as loss of active sulfur and low electrical conductivity must be solved. Nitrogen-doped nanocarbon host cathodes have been employed in metal–sulfur batteries: ...
First-principles-based high-throughput computation for high entropy alloys with short range order
Date:
Description:
11 Jun 2021
We extend the small set of ordered structures (SSOS) method to calculate several typical materials properties of high entropy alloys (HEAs) with short range order (SRO). Using both equimolar and non-equimolar quinary CoCuFeNiPd HEAs with SRO as an example,...
Highly Thermal-Wet Comfortable and Conformal Silk-Based Electrodes for On-Skin Sensors with Sweat Tolerance
Date:
Description:
10 Jun 2021
Noninvasive and seamless interfacing between the sensors and human skin is highly desired for wearable healthcare. Thin-film-based soft and stretchable sensors can to some extent form conformal contact with skin even under dynamic movements for high-fidelity signals acquisition.
Rapid fabrication of complex nanostructures using room-temperature ultrasonic nanoimprinting
Date:
Description:
25 May 2021
Despite its advantages of scalable process and cost-effectiveness, nanoimprinting faces challenges with imprinting hard materials (e.g., crystalline metals) at low/room temperatures, and with fabricating complex nanostructures rapidly (e.g., heterojunctions of metal and oxide)
Time- and memory-efficient genome assembly with Raven
Date:
Description:
20 May 2021
Whole genome sequencing technologies are unable to invariably read DNA molecules intact, a shortcoming that assemblers try to resolve by stitching the obtained fragments back together. Here, we present methods for the improvement of de novo genome assembly from...
High-performance & thermally stable n-type polymer thermoelectrics based on a benzyl viologen radical cation-doped ladder-type conjugated polymer
Date:
Description:
07 May 2021
Over the past five years, the understanding of n-doped conjugated polymers has greatly accelerated the science of n-type polymer thermoelectrics. Part of this rapid progress is based on the emergence of new high-performance n-type conjugated polymers.
Light-Emitting Diodes with Manganese Halide Tetrahedron Embedded in Anti-Perovskites
Date:
Description:
26 Apr 2021
The formability of antiperovskite [MX4]XA3-type (A(I) = alkali metals; M(II) = transition metals; X = Cl, Br, I) can be predicted by building the analysis theory. To validate the prediction model, a series of cesium–manganese antiperovskite single crystals...
Synthesis of 0D Manganese‐Based Organic–Inorganic Hybrid Perovskite and Its Application in Lead‐Free Red Light‐Emitting Diode
Date:
Description:
18 Apr 2021
Lead‐based perovskite light‐emitting diodes (PeLEDs) have exhibited excellent purity, high efficiency, and good brightness. In order to develop nontoxic, highly luminescent metal halide perovskite materials, tin, copper, germanium, zinc, bismuth,...
Enantioselective modification of sulfonamides and sulfonamide-containing drugs via carbene organic catalysis
Date:
Description:
15 Mar 2021
A carbene-catalyzed method for highly enantioselective modification of sulfonamides is disclosed. The reaction proceeds under mild conditions with broad substrate scope, wide functional group tolerance, and good to excellent yields.
Effect of Annealing-Induced Tensions on the Mechanical Failure of Copper/Copper Interface in Wafer-to-Wafer Hybrid Bonding
Date:
Description:
22 Feb 2021
The copper/copper (Cu/Cu) interface has an important role in wafer-to-wafer hybrid bonding for 3D integration applications. Reports indicate the possibility of the formation of post-bonding interfacial voids and cracks which must be avoided.
Rapid Estimation of Binding Constants for Cucurbit[8]uril Ternary Complexes Using Electrochemistry
Date:
Description:
17 Feb 2021
Supramolecular complexes are of fundamental interests in biomedicines and adaptive materials, and thus facile methods to determine their binding affinity show usefulness in the design of novel drugs and materials. Herein, we report a novel approach...
Separation drag reduction through a spanwise oscillating pressure gradient
Date:
Description:
10 Feb 2021
An oscillating spanwise pressure gradient is imposed numerically to control the flow separation and reduce the drag of a turbulent flow in a channel with square bars. The transverse flow produces a maximum drag reduction of 25 %...
Revealing high-fidelity phase selection rules for high entropy alloys: A combined CALPHAD and machine learning study
Date:
Description:
29 Jan 2021
We reveal high-fidelity new phase selection rules for high entropy alloys (HEAs) by combining CALPHAD calculations and the machine learning (ML) method. Employing Thermo-Calc and TCHEA3 database, we first generate more than 300,000 equilibrium phase data...
Carbene-Catalyzed Activation of Remote Nitrogen Atoms of (Benz)imidazole-Derived Aldimines for Enantioselective Synthesis of Heterocycles
Date:
Description:
19 Jan 2021
A new mode of carbene-catalyzed heteroatom activation and asymmetric reactions is disclosed. The reaction starts with addition of a carbene catalyst to a (benz)imidazolederived aldimine substrate.
Complementary local-global approach for phonon mode connectivities
Date:
Description:
19 Jan 2021
Sorting and assigning phonon branches (e.g., longitudinal acoustic) of phonon modes is important for characterizing the phonon bands of a crystal and the determination of phonon properties such as the Grüneisan parameter and group velocity.
Chemical-Affinity Disparity and Exclusivity Drive Atomic Segregation, Short-Range Ordering, and Cluster Formation in High-Entropy Alloys
Date:
Description:
17 Jan 2021
Recently, atomic segregation, short-range ordering, and cluster formation have been observed experimentally in high-entropy alloys (HEAs). Differences in the atomic size and electronegativity of constituent elements were proposed...
Magnon relaxation time in ferromagnetic Cr2Ge2Te6 monolayer governed by magnon-phonon interaction
Date:
Description:
11 Jan 2021
Recently, bulk and multi-layer Cr2Ge2Te6 (CGT) has garnered much attention because of its interesting physical properties and promising technological aspects, including information storage and spintronic application.
Effect of surface coupling agents on the mechanical behaviour of polypropylene/silica composites: a molecular dynamics study
Date:
Description:
06 Jan 2021
We investigate the mechanical behavior of polypropylene/silica composites under mode I and II loading by using molecular dynamics simulations, focusing on the effects of two typical surface coupling agents of HMDZ and APTES on the interface deformation and failure.
Unravelling V6O13 Diffusion Pathways via CO2 Modification for High-Performance Zinc Ion Battery Cathode
Date:
Description:
04 Jan 2021
Vanadium-based oxide is widely investigated as a zinc ion battery (ZIB) cathode due to its ability to react reversibly with Zn2+. Despite its successful demonstration, modification with simple molecules has shown some promise in enhancing the performance of ZIBs.