jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Diogenes Kreusch Filho | Larissa Oliveira de Sá | Marcela Rabelo de Lima | Adriel Faddul Stelzenberger Saber | F. M. Araújo-Moreira
Source: Sensors (article, 2026-02-13)
Field: Materials Science — Materials Chemistry

Graphene-Based Sensors and Biosensors Fabricated via Pulsed Laser Deposition for Chemical and Biological Threat Detection: A Comprehensive Roadmap Graphene-based sensors and biosensors are attractive candidates for chemical and biological threat detection due to their high surface sensitivity, rapid transduction, and low-power operation, yet real-world deployment remains constrained by cross-sensitivity, interface instability in biosensing, and limited validation under operational conditions. This review consolidates key requirements for Chemical, Biological, Radiological, and Nuclear (CBRN) detection and proposes a structured roadmap to guide the transition from laboratory demonstrations to field-relevant sensing systems. The roadmap is explicitly modular and non-linear, integrating (i) qualitative research planning and gap analysis, (ii) computational screening via molecular docking as a hypothesis-generation tool with well-defined limitations, (iii) graphene electrode fabrication and functionalization using pulsed laser deposition (PLD) to enable tunable thickness/defect engineering and strong interface control, (iv) multiscale characterization combining laboratory methods with in situ/portable diagnostics, and (v) field-oriented performance evaluation focused on response time, stability, selectivity against industrial interferents, and false-positive/false-negative behavior. Iterative feedback loops connect all modules, enabling progressive refinement of material processing, recognition chemistry, and device architecture. By framing success in terms of technology-maturity progression and operational metrics, this roadmap provides a practical, defense-relevant framework for developing deployable graphene-based CBRN sensing platforms. Modular design ; Biosensor ; Software deployment ; Graphene ; Interface (matter) ; Surface modification ; Rational design Graphene research and applications ; Graphene and Nanomaterials Applications ; 2D Materials and Applications
Authors: Shulong Chang | Wei Liu | Yalei Wang | Lingfeng Yu | Xinyu Huang | P J Lv | Lu Dong | Huilin Duan | Yahui Xue
Source: Advanced Science (article, 2026-01-04)
Field: Materials Science — Materials Chemistry

Bimodal Mechanoluminescence Enables Multicolor Luminescent Tailing for Ultra‐Accurate Loading Speed Visualization and Detection Mechanoluminescence (ML) is an emerging sensing technology capable of converting mechanical stimuli into light, eliminating the need for external power supplies or complex circuitry. The integration of mechanically induced visible spatial mapping from ML sensors with image analysis algorithms provides a powerful platform for dynamic mechanical performance evaluation. In this study, we developed MgF<sub>2</sub> phosphors through a solid-state sintering method, integrating exhibiting instantaneous blue ML and persistent orange ML without doping ions. MgF<sub>2</sub> displays a unique speed-dependent ML color distribution, producing a single blue emission under slow sliding and multicolor emission (blue at the contact point and orange in the trailing region) under fast sliding. The loading speed can be vividly visualized through variations in ML intensity and color distribution. Moreover, we manage to preliminarily evaluate the ML lifetime by analyzing luminescent trailing during fast sliding, thereby tackling a long-standing challenge in ML lifetime characterization. Additionally, integrating a machine learning algorithm with ML images captured from MgF<sub>2</sub> phosphors enables real-time bearing speed detection with an accuracy of 100%. This work presents a novel strategy for ultra-accurate loading speed detection and visualization via bimodal ML, underscoring its strong potential to advance ML-based technologies for dynamic mechanical sensing. Mechanoluminescence ; Luminescence ; Phosphor ; Visualization ; Flicker ; Condition monitoring Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Edgar Régulo Vega‐Carrasco | Shaquib Rahman Ansari | J Q Zhao | Yael del Carmen Suárez‐López | Per Larsson | Alexandra Teleki
Source: Small (article, 2026-01-30)
Field: Materials Science — Biomaterials

Machine Learning on Systematically Curated Data Reveals Key Determinants of Magnetic Hyperthermia Performance Accurate prediction of the specific absorption rate (SAR) of superparamagnetic iron oxide nanoparticles (SPIONs) is critical for optimizing their performance in magnetic hyperthermia applications. This study presents the development of a predictive model for SAR using advanced machine learning techniques and a systematically curated dataset comprising 1850 entries from 84 published studies, capturing 30 predictive features related to SPION properties and experimental parameters. Twelve machine learning algorithms were evaluated and optimized using Bayesian hyperparameter tuning. The CatBoost algorithm emerged as the top-performing model (R<sup>2</sup> = 0.98) with the lowest prediction errors. Shapley additive explanation analysis revealed alternating magnetic field amplitude and frequency as the most influential factors determining SAR, followed by SPION concentration and core surface area. Model reliability was confirmed through conformal prediction, providing a prediction interval of ±62 W g<sup>-1</sup>. Validation using an independent dataset of SPIONs with varying sizes (7-30 nm) and dopants (Zn, Mn, Mg, Co) demonstrated strong predictive performance for small nanoparticles (≈7 nm), with increased variability for larger particles. These findings demonstrate that advanced machine learning models enable accurate SAR prediction and provide critical insights into nanoparticle design, supporting the systematic optimization of SPIONs for clinical magnetic hyperthermia applications. Hyperparameter ; Bayesian optimization ; Specific absorption rate ; Reliability (semiconductor) ; Magnetic nanoparticles ; Predictive modelling ; Hyperparameter optimization ; Superparamagnetism Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Magnetic Properties and Synthesis of Ferrites
Authors: Debojit Paul | Oliver Jeske | Oksana Yanshyna | Liat Avram | Denis Gebauer | Assaf Gal
Source: Chemistry of Materials (article, 2026-01-13)
Field: Materials Science — Biomaterials

Carbonate Chemistry Regulates Ion Transport from Polymer–Calcium Condensates for Bioinspired Calcification Amorphous calcium carbonate phases are common intermediates in multistep crystallization processes. In many cases, it was shown that these dense and liquid-like phases function as transient metastable precursors that transform into mature crystalline phases. However, some biological systems consist of inorganic condensates that serve only as ion carriers and dissolve prior to the formation of the mineral. In this work, we study the chemical conditions that regulate the release of calcium ions from polymer condensates toward the formation of calcium carbonate. It is shown that the presence of bicarbonate ions tunes the stability of biogenic and bioinspired polymer–Ca condensates. In specific conditions of the carbonate system, condensate dissolution is induced, affecting calcium carbonate supersaturation and crystallization kinetics. This behavior recapitulates observations on the roles of such condensates in vivo, suggesting that bicarbonate ions indirectly affect mineralization by turning inorganic condensates from mineral precursors into sacrificial ion pools. Supersaturation ; Dissolution ; Bicarbonate ; Crystallization ; Amorphous calcium carbonate ; Calcium carbonate ; Carbonate ; Ion Calcium Carbonate Crystallization and Inhibition ; biodegradable polymer synthesis and properties ; Bone Tissue Engineering Materials
Authors: Jack Yang | Ziqi Yin | Lei Ao | Sean Li
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

MACE foundation models for lattice dynamics: a benchmark study on double halide perovskites Recent developments in materials informatics and artificial intelligence have led to the emergence of foundational energy models for material chemistry, as represented by the suite of MACE-based foundation models, bringing a significant breakthrough in universal potentials for inorganic solids. As to all method developments in computational materials science, performance benchmarking against existing high-level data with a focus on specific applications, is critically needed to understand the limitations in the models, thus facilitating the ongoing improvements in the model development process, and occasionally, leading to significant conceptual leaps in materials theory. Here, using our own published DFT (density functional theory) database of room-temperature dynamic stability and vibrational anharmonicity for ∼2000 cubic halide double perovskites, we benchmarked the performances of four different variants of the MACE foundation models for screening the dynamic stabilities of inorganic solids. Our analysis shows that, as anticipated, the model accuracy improves with more training data. The dynamic stabilities of weakly anharmonic materials (as predicted by DFT) are more accurately reproduced by the foundation model, than those of highly anharmonic and dynamically unstable ones. The predominant source of error in predicting dynamic stability arises from the amplification of errors in atomic forces when predicting the harmonic phonon properties through the computation of the Hessian matrix, less so is the contribution from possible differences in the range of the configurational spaces that are sampled by DFT and the foundation model in molecular dynamics. We hope that our present findings will stimulate future studies towards more physics-inspired approaches in assessing the accuracy of foundation models for atomistic modelling. Anharmonicity ; Foundation (evidence) ; Phonon ; Benchmarking ; Lattice (music) ; Hessian matrix ; Molecular dynamics ; Computation Machine Learning in Materials Science ; Perovskite Materials and Applications ; Electronic and Structural Properties of Oxides
Authors: Art Anthony Z. Munio | Marvin Ali Maulion | Reya Nicole Niño Z Gonia | Charmie Bonso Munio | José Artigas Laranjeira | Renzo Miguel Regis Hisona | Alvanh Alem G. Pido | Belinda B. Faustino | Diamond C. Domato | Leo Cristobal C. Castro Ambolode II
Source: Materials Research Express (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

On the adsorbent, membrane, and sensor function of 2D graphenylene: a density functional theory study Abstract The porous atomic architecture of a 2D graphenylene network is appealing in purification and interface-based technologies. This study employs multistage materials modelling based on density functional theory to probe the potential of 2D graphenylene as a water-purification adsorbent, membrane, and sensor. By considering multiple orientations, the adsorption processes of H 2 O, heavy metals (Pb, As, Cd), chloroform (CHCl 3 ), and bromodichloromethane (CHBrCl 2 ) on the 2D graphenylene network are spontaneous. The graphenylene network traps Na, Cl, Pb, and As, with high binding energies (&gt;1.0 eV), while Cd, H 2 O, CHCl 3 , and CHBrCl 2 exhibit low binding energies (&lt;0.5 eV). Notably, the dodecagon pores of the graphenylene network exhibit exceptional selectivity, favoring the permeation of Na and Pb over H 2 O. At the same time, the dodecagon pores impose high-energy barriers to Cl, As, and Cd, marking 2D graphenylene a potential material for a 2D tailored membrane design. In addition, the electronic-optical properties of graphenylene quantum dots are not susceptible to Pb(OH) 2 , H 3 AsO 3 , and CdCl 2 adsorption. Strategic Si-doping enhances electron hybridization with CdCl 2 , thereby enabling highly selective sensing performance. Overall, the study demonstrates the multifunctional properties of a 2D graphenylene network for water remediation technologies. Density functional theory ; Adsorption ; Function (biology) ; Binding energy ; Quantum dot ; Membrane ; Process (computing) ; Porosity Graphene research and applications ; Covalent Organic Framework Applications ; Solar-Powered Water Purification Methods
Authors: Zefeng Cai | Malcolm J. A. Jardine | Maituo Yu | Chenbo Min | Jiatian Wu | Hantian Liu | Derek Dardzinski | Christopher Palmstrøm | Noa Marom
Source: ArXiv.org (article, 2026-02-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Combining Quasiparticle Self-Consistent $GW$ and Machine-Learned DFT+$U$ in Search of Half-Metallic Heuslers Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of four Co-based and two Ni-based Heusler compounds that are lattice-matched to InAs. The results of density functional theory (DFT) using semi-local and hybrid functionals are compared to quasiparticle self-consistent $GW$ (QPGW). We also consider DFT with machine-learned Hubbard $U$ corrections [npj Computational Materials 6, 180 (2020)] with a new Bayesian optimization (BO) objective function to determine the $U$ values that yield the closest agreement with the QPGW band structure and magnetic moments. We find that DFT+U(BO) can adequately reproduce the key QPGW features in most cases. Our results reveal a strong method dependence of the degree of spin polarization at the Fermi level and, in some cases, even the dominant spin channel (majority or minority). Of the materials studied here, Co$_2$TiSn and Co$_2$ZrAl are the most likely to be half-metals, and Co$_2$MnIn is likely to be a near-half-metal. Quasiparticle ; Density functional theory ; Ferromagnetism ; Spin (aerodynamics) ; Fermi level ; Spin polarization ; Yield (engineering) ; Spins ; Electronic band structure Heusler alloys: electronic and magnetic properties ; Boron and Carbon Nanomaterials Research ; 2D Materials and Applications
Authors: Qi Bao | Pui‐Kin So | Siu Lun Leung | Polly H. M. Leung | XM Tao
Source: International Journal of Molecular Sciences (article, 2026-01-19)
Field: Materials Science — Biomaterials

N, N-Dimethyl-4-Aminopyridine- and Aluminum Isopropoxide-Catalysed Ring-Opening Polymerizations of β-Butyrolactone for the Antimicrobial Oligohydroxybutyrate Infectious pathogens pose serious threats to public health, necessitating the development of more antimicrobials. In this study, oligohydroxybutyrates were obtained through the catalyzed polymerization of <i>β</i>-butyrolactone using <i>N</i>, <i>N</i>-dimethyl-4-aminopyridine (DMAP) and aluminum isopropoxide [Al(O<i>i</i>Pr)<sub>3</sub>] and applied as sustainable antimicrobial agents. The poly3-hydroxybutyrate (PHB) oligomers exhibited broad-spectrum antibacterial activities against both Gram-negative (<i>E</i>. <i>coli</i>) and Gram-positive (<i>S</i>. <i>aureus</i>) model bacteria. Additionally, PHB oligomers displayed robust (inhibiting rate: >95%) and rapid (action time: <20 min) antiviral activity against three notorious single-stranded RNA viruses, that is, influenza A virus (H1N1 and H3N2) and coronavirus (SARS-CoV-2). In particular, a comprehensive set of advanced experimental characterizations, including FT-IR, <sup>1</sup>H- and <sup>13</sup>C-NMR, and H-ESI-MS/MS, was applied to analyze their chemical structures. The results confirmed the loss of terminal hydroxyl groups in the PHB intermediate and end products associated with theoretical calculations. These findings will also help provide deep insight into the major chain growth mechanism during the synthesis of PHB. The structural variations, which were treated as unwanted side reactions, were identified as a pivotal factor by deactivating the terminal hydroxy during chain growth. Their effective sterilization properties and degradability endowed the as-prepared PHB oligomers with a promising biomedical potential, including for use as disinfectants, sanitizers, and antiseptics. Antimicrobial ; Monomer ; Polymerization ; Side chain ; Catalysis ; Bacteria ; Sterilization (economics) ; Antibacterial activity biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Antimicrobial agents and applications
Authors: Rawaa H. Salman | Prof. dr. Lekaa K. Abdul Karem
Source: Bulletin of the Chemical Society of Ethiopia (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Synthesis and characterization of Mn3O4 nanosheets using thyme leaves extract: Antibacterial, antioxidant, molecular docking and molecular dynamics studies In the present work, Mn3O4 NPs were synthesized via an eco-friendly green synthesis approach using thyme leaf extract. Mn3O4 NPs have been identified by several different analytical techniques. The results proved that Mn3O4 NPs had an average crystallite size of 27.53 nm. The surface morphology of Mn3O4 NPs was nanosheets with a thickness of 20-22 nm composed of quasi-spherical particles (17-22 nm) arranged in alignment with each other to confer this unique shape. The Mn3O4 NPs were used in various biological applications; Mn3O4 NPs had the ability to inhibit different bacteria. The DPPH method was used for the radical scavenging activity, the results confirmed the ability of Mn3O4 NPs to scavenge free radicals, with an IC50 value of 36.41µg/mL, furthermore, the use of molecular docking and molecular dynamics simulations, which were conducted to investigate the interaction between the green-synthesized Mn₃O₄ NPs and the bacterial PBP2a protein of Staphylococcus aureus, which is not previously reported in the literature. Results demonstrated a favorable binding energy of (-8.6 kcal/mol), characterized by powerful hydrogen bonding between the O atom of Mn3O4 NPs and key interactions with amino acid residues, indicating the potential inhibitory effect of Mn3O4 NPs on bacterial resistance mechanisms. KEY WORDS: Antibacterial, Antioxidant, Molecular docking, Nano-biotechnology, Plant-based nanoparticles Bull. Chem. Soc. Ethiop. 2026, 40(2), 469-483 DOI: https://dx.doi.org/10.4314/bcse.v40i2.15 Molecular dynamics ; Nanoparticle ; Hydrogen bond ; DPPH ; Crystallite ; Docking (animal) ; Bacteria Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Adsorption and biosorption for pollutant removal
Authors: Bahar Dadfar | Meriem Kassar | Berna Alemdag | Gözde Kabay
Source: Research Square (preprint, 2026-01-09)
Field: Chemistry — Analytical Chemistry

Prediction of the Imprinting Quality of Molecularly Imprinted Polymers via a Data-driven Similarity-based Clustering Approach Cluster analysis ; Molecularly imprinted polymer ; Metric (unit) ; Feature selection ; Feature (linguistics) ; Pattern recognition (psychology) ; Selection (genetic algorithm) ; Similarity (geometry) Analytical chemistry methods development ; Nanofabrication and Lithography Techniques ; Advanced Polymer Synthesis and Characterization
Authors: Kenneth L Kusima | Omar Abdelrahaman | Philip Christopher | Lars C Grabow
Source: ChemRxiv (article, 2026-03-24)
Field: Materials Science — Materials Chemistry

Decoupling Photon-Driven CO Desorption from Photothermal Heating on Pt Catalysts Illumination of metal nanoparticles can accelerate the rate of surface species desorption beyond what is achieved by purely thermal (dark) heating, but the extent to which this enhancement arises from a nonthermal (photon-enabled) desorption pathway versus concomitant photothermal heating remains debated.Using experimentally measured carbon monoxide temperature-programmed desorption from Pt/Al2O3 under visible photon illumination, coverage-dependent thermal desorption kinetics and additional photonenabled desorption channels were quantified.We compared two models to describe the influence of photon flux on CO desorption rate: (i) an additive photodesorption rate term superimposed on thermal desorption, and (ii) a heating-only model that maps photon absorption onto an elevated local temperature.While both models reproduce TPD traces as a function of photon flux, only the additive photodesorption model exhibited physically reasonable sensitivity to light intensity, resulting from purely photochemical events.In contrast, the heating-only model yielded ill-conditioned, superlinear sensitivities and unrealistic extrapolation behavior that would require extreme effective temperatures at higher flux.Moreover, the additive photochemical pathway provided a selective kinetic perturbation consistent with wavelengthdependent and bond-selective photokinetic signatures that cannot be explained by indiscriminate heating.At low temperatures, the additive photochemical desorption channel followed an Arrhenius dependence with an apparent activation barrier ~6-7 lower than in the dark.Our analyses support the rationalization of visible photon-assisted desorption via an additive, photodesorption event, providing a deployable module Posted on 24 March 2026 -CC-BY 4.0 -This is a preprint and has not been peer reviewed. Catalysis ; Decoupling (probability) ; Desorption ; Photothermal therapy ; Adsorption ; Science, technology and society Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: B. A. Küçük | M. Aygün Çağlar | Güven Turgut
Source: Applied Physics A (article, 2026-03-30)
Field: Materials Science — Materials Chemistry

A facile synthesis of WS2 monolayers via chemical vapour deposition Tungsten disulfide (WS2) has an important attention owing to its layer-dependent unique properties. In the monolayer form, it is easily grown via chemical vapor deposition (CVD). The morphological and structural properties could be importantly moderated via CVD growth parameters. In the present study, we report a methodology for the fabrication of high-quality WS2 monolayers using a single-zone CVD system. The primary objective of the work is to investigate the effect of CVD experimental process parameters on the lateral size, morphology, and crystal quality of WS2 monolayers. The topographic, structural, and optical properties of WS2 monolayer were investigated by optical microscopy (OM), atomic force microscopy (AFM), scanning electron microscopy (SEM), Raman spectroscopy, and photoluminescence (PL). In the present study, the best CVD growth parameters for the better crystallinity and bigger lateral size were determined to be a WO₃ precursor amount of 5 mg WO₃, an Ar carrier a gas flow of 25 sccm, a growth temperature of 850 °C, a growth time of 4 min, and a distance of the sulfur source to the furnace centre of 18.5 cm. As a result of CVD parameter optimization, the large-lateral-sized monolayer WS2 material with a lateral length of ~ 80 µm was easily and cheaply deposited. As it is well known, device applications of such materials are severely limited by the inability to produce high-quality and large size. Our results show that the improved surface integrity of optimized monolayer WS₂ flakes holds promise for device fabrication. Monolayer ; Chemical vapor deposition ; Tungsten disulfide ; Crystallinity ; Scanning electron microscope ; Raman spectroscopy ; Photoluminescence ; Fabrication ; Optical microscope 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials