ACKNOWLEDGEMENTS

A CFD simulation platform for surface finishing processes in advanced manufacturing
Date:
Description:
10 Jul 2024
Products created by additive manufacturing often have surface imperfections that require post-processing operations to remove extraneous material in order to meet design specifications.
Pt single-atom electrocatalysts at Cu2O nanowires for boosting electrochemical sensing toward glucose
Date:
Description:
30 Jun 2024
In electrochemical biosensors, rational design and synthesis of high-performance electrochemical glucose sensors based on emerging single-atom catalysts (SACs) are paramount.
How to design plasmonic Ag/SrTiO3 nanocomposites as efficient photocatalyst: Theoretical insight and experimental validation
Date:
Description:
26 Jun 2024
An integrated theoretical-experimental investigation is performed to understand the photocatalytic and optical properties of Ag/SrTiO3 nanocomposite (Ag/STO). Theoretical investigation reveals that the catalytic activity of..
Laser powder bed fusion of 316L stainless steel and K220 copper multi-material
Date:
Description:
10 Jun 2024
Multi-material additive manufacturing holds immense potential for performance and functionality enhancement. Past research efforts primarily focused on the horizontal interface (perpendicular to the sample build direction) during the...
Exploring the Thermoelectric Potential of MgB4: Electronic Band Structure, Transport Properties, and Defect Chemistry
Date:
Description:
4 Jun 2024
The demand for efficient and lightweight thermoelectric materials has surged due to their applications in electronics, wearable technology, and the aerospace industry.
Phonon and Thermal Properties of Silicon Carbide: A Comparison of Empirical and Machine Learning Potentials
Date:
Description:
2 Jun 2024
Silicon carbide (SiC), as a third-generation semiconductor material, has attracted significant research attention. Various empirical potentials and machine learning potentials have been developed,...
Unraveling the Hall-Petch to inverse Hall-Petch transition in nanocrystalline high entropy alloys under shock loading
Date:
Description:
29 May 2024
The transition from Hall-Petch (HP) to inverse Hall-Petch (IHP) behaviors associated with grain size reduction has been recognized for over two decades. However, the underlying mechanisms for such transition in high entropy alloys (HEAs) under...
Unraveling Multimodal Brain Signatures: Deciphering Transdiagnostic Dimensions of Psychopathology in Adolescents
Date:
Description:
23 May 2024
Adolescent psychiatric disorders arise from intricate interactions of clinical histories and disruptions in brain development. While connections between psychopathology and brain functional connectivity are studied,...
The effect of Sc doping on the electrocatalytic and optoelectronic properties of 2D SiAs single crystals
Date:
Description:
25 Apr 2024
SiAs with excellent properties has been widely reported in recent years. However, the stubborn p-type conductivity of SiAs itself poses a significant challenge in achieving n-type conductivity. Furthermore, for the two-dimensional (2D) SiAs photodetector, it is also essential to improve its photoelectric performance.
Electrochemical Knocking-Down of Zn Metal Clusters into Single Atoms
Date:
Description:
22 Apr 2024
Single Atoms Catalysts (SACs) have emerged as a class of highly promising heterogeneous catalysts, where the traditional bottom-up synthesis approaches often encounter considerable challenges in relation to aggregation issues and poor stability.
Rapid in situ growth of high-entropy oxide nanoparticles with reversible spinel structures for efficient Li storage
Date:
Description:
16 Apr 2024
High-entropy oxides (HEOs) are considered promising electrode materials as they have great potential to provide much higher energy density and cyclability than their conventional electrode counterparts such as graphite.
Search for eutectic high entropy alloys by integrating high-throughput CALPHAD, machine learning and experiments
Date:
Description:
13 Apr 2024
We present a comprehensive study on the identification of eutectic high entropy alloys (EHEAs) through integration of CALculation of PHAse Diagrams (CALPHAD), machine learning (ML), and experimental data.
Mechanics of membrane targeting antimicrobials - Pore nucleation in bacterial membranes
Date:
Description:
06 Apr 2024
The lipid bilayer membrane is increasingly recognized as a promising target for medicine, as exemplified by the recent surge in the development of membrane targeting antimicrobials (MTAs) against methicillin-resistant Staphylococcus aureus (MRSA),...
Interfacial Engineering of Metal-Organic Framework-Based Electrode for High-Performance Smart Glass
Date:
Description:
01 Apr 2024
Prussian blue (PB), a representative metal–organic framework, holds great promise as an electrode material for optical applications. However, the preparation of cycle-stable PB with minimal defects/vacancies and...
Theoretical insights into the lattice thermal conductivity and thermal expansion of CoNiFe medium-entropy alloys
Date:
Description:
21 Mar 2024
Medium-entropy alloys (MEAs) have important potential applications in aerospace as well as nuclear energy due to their excellent mechanical and thermodynamic properties. In this paper, we calculate the lattice thermal conductivity of CoNiFe MEA using the equilibrium molecular dynamics method.
Fibrillar adhesives with unprecedented adhesion strength, switchability and scalability
Date:
Description:
20 Mar 2024
Bio-inspired fibrillar adhesives have received worldwide attention but their potentials have been limited by a trade-off between adhesion strength and adhesion switchability, and a size scale effect that restricts the fibrils to micro/nanoscales.
Advancing Graph Neural Networks with HL-HGAT: A Hodge-Laplacian and Attention Mechanism Approach for Heterogeneous Graph-Structured Data
Date:
Description:
11 Mar 2024
Graph neural networks (GNNs) have proven effective in capturing relationships among nodes in a graph. This study introduces a novel perspective by considering a graph as a simplicial complex, encompassing nodes, edges, triangles, and...
Role of S-Vacancy Concentration in Air Oxidation of WS2 Single Crystals
Date:
Description:
11 Mar 2024
Semiconducting transition metal dichalcogenides (TMDs) are a class of two-dimensional materials with potential applications in optoelectronics, spintronics, valleytronics, and quantum information processing.
Overcoming Thermal Quenching in X-ray Scintillators through Multi-Excited State Switching
Date:
Description:
04 Mar 2024
X-ray scintillators have gained significant attention in medical diagnostics and industrial applications. Despite their widespread utility, scintillator development faces a significant hurdle when exposed to elevated temperatures,...
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.