jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guilherme S. L. Fabris | Mateus M. Ferrer | C. R. R. Almeida | C. A. Paskocimas | Júlio R. Sambrano | Felipe A. La Porta
Source: Physchem (article, 2025-06-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure A comprehensive investigation of the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type Pb2SO5 (PSO) structure was conducted, for the first time, using density functional theory simulations. Thus, different functionals, PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP, and B3LYP, were used, and their results were compared to predict their fundamental properties accurately. All DFT calculations were performed using a triple-zeta valence plus polarization basis set. Among all the DFT functionals, PBE0 showed the best agreement with the experimental and theoretical data available in the literature. Our results also reveal that the [PbO5] clusters were formed with five Pb–O bond lengths, with values of 2.29, 2.35, 2.57, 2.60, and 2.79 Å. Meanwhile, the [SO4] clusters exhibited uniform S–O bond lengths of 1.54 Å. Also, a complete topological analysis based on Bader’s Quantum Theory of Atoms in Molecules (QTAIM) was applied to identify atom–atom interactions in the covalent and non-covalent interactions of the PSO structure. Additionally, PSO has an indirect band gap energy of 4.83 eV and an effective mass ratio (mh*/me*) of about 0.192 (PBE0) which may, in principle, indicate a low degree of recombination of electron–hole pairs in the lanarkite structure. This study represents the first comprehensive DFT investigation of Pb2SO5 reported in the literature, providing fundamental insights into its electronic and structural properties. Electronic structure ; Materials science ; Chemical bond ; Chemical physics ; Chemical structure ; Crystallography ; Computational chemistry ; Chemistry ; Organic chemistry Crystal Structures and Properties ; Mineralogy and Gemology Studies ; Radioactive element chemistry and processing
Authors: Tao Liu | Amanda S. Barnard
Source: Materials Today Energy (article, 2025-11-25)
Field: Materials Science — Materials Chemistry

Measuring the impact of materials composition on MXene property prediction using explainable AI MXenes offer a vast compositional space for energy applications, but model accuracy depends on which materials are included in the training and testing data sets. This work measures how this fundamental choice affects predictions of voltage, capacity, charge, and electronic levels in MXenes with a variety of terminations. Two MXene data sets are encoded using structure-free elemental descriptors, and gradient boosting and models are trained and analyzed with Shapley-based explainability, addressing the role of descriptive feature-space and the material instance-spaces. We use Shapley value analysis and residual decomposition to quantify instance-to-instance influence within the residuals. RSHAP is used to rank which materials improve generalization and which degrade it, identify cross-influences between samples, and exposes weaknesses that can potentially be remediated. The results show that a small subset of compositions disproportionately controls the model error, regardless of how sophisticated the features used to describe them. The study yields practical guidance for curating MXene training sets to maximize model performance. • M, X, T and Z influence the prediction of MXene electronic and energy properties in different ways. • RSHAP quantifies pairwise interactions between M, X, T and Z that determine model performance. • Forensic analysis using RSHAP explains the impact of data remediation strategies to improve predictions. MXenes ; Property (philosophy) ; Pairwise comparison ; Boosting (machine learning) ; Generalization ; Predictive modelling ; Decomposition ; Experimental data MXene and MAX Phase Materials ; Machine Learning in Materials Science ; Ferroelectric and Negative Capacitance Devices
Authors: Qing Wang | M. H. Gu | Carine Michel | Nir Goldman | Thomas A. Niehaus | Stephan N. Steinmann
Source: ChemRxiv (preprint, 2025-04-18)
Field: Chemistry — Electrochemistry

Development of a Transferable Density Functional Tight Binding Model for Organic Molecules at the Water/Platinum Interface A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt-X (X = H, O, C) density functional tight-binding (DFTB) for addressing this need. We firstly constructed Pt-H, Pt-O, and Pt-C repulsive potential splines. These pair-wise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods to DFT reference data across a variety of organic molecules at platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces to small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across the various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamics simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecule in a c(4x6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol both at the solid/liquid and the solid/gas interface. Furthermore, in agreement with experimental measurements, the adsorption energy at the solid/liquid interface is significantly smaller compared to the solid/gas interface. Furthermore, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged. Platinum ; Interface (matter) ; Organic molecules ; Density functional theory ; Chemical physics ; Molecule ; Materials science ; Chemistry ; Computational chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Spectroscopy and Quantum Chemical Studies
Authors: Ziyang Qiu | Wei‐Wei Wang | Qi Yang | Jia‐Jia Zheng | Xiang Zhao | Jingshuang Dang
Source: Chemistry - A European Journal (article, 2025-06-23)
Field: Chemistry — Physical and Theoretical Chemistry

Machine Learning Interatomic Potential‐Enabled Discovery of Chlorofullerenes Chlorination is an effective method for stabilizing fullerenes with pentagon adjacencies, transforming reactive sp<sup>2</sup> carbon sites into sp<sup>3</sup> hybridization to release local strain and reorganize orbital and spin distributions. Yet, the immense variety of fullerene isomers and their diverse chlorination sites pose significant challenges for accurate structural prediction. This study introduces a density functional theory (DFT)-accurate machine learning potential (MLP) for the C-Cl system, facilitating high-throughput screening of chlorinated fullerenes. The MLP precisely replicates a range of experimentally identified chlorofullerenes and establishes correlations between parent fullerenes and their chlorinated derivatives in terms of structural features and stability, offering theoretical insights into the formation principles of chlorofullerenes. Computer science ; Interatomic potential ; Data science ; Chemistry ; Molecular dynamics ; Computational chemistry History and advancements in chemistry
Authors: My Thi Ngoc Nguyen | Sunghun Cho | Jun Seop Lee
Source: Chemosensors (article, 2025-12-05)
Field: Chemistry — Spectroscopy

Ionophore-Based Electrochemical Sensors for Metal Ion Detection: Materials, Designs and Applications The accurate monitoring of metal ions is essential for applications that include environmental protection, food safety, and biomedical diagnostics. These areas depend on highly sensitive and selective methods for detecting both toxic and biologically relevant ions. Electrochemical sensors have emerged as promising devices due to their excellent sensitivity, cost-effectiveness, and ease of use. Within these sensor systems, ionophores, either synthetic or natural ligands that exhibit selective ion binding, are fundamental in boosting analytical performance. This review outlines the current progress of ionophore-based electrochemical sensors for metal-ion analysis, emphasizing material selection, architectural strategies, and practical applications. Key classes of ionophores, such as crown ethers, calixarenes, Schiff bases, porphyrins, and oxime derivatives, are discussed with an emphasis on their recognition mechanisms. We also examine strategies for incorporating ionophores into diverse electrochemical sensor configurations and explore recent advances in technologies, such as all-solid-state sensor construction and the development of portable analytical devices. This review bridges the chemistry of ionophores with sensor engineering and serves as a resource for the rational development of advanced platforms for metal-ion sensing. Electrochemistry ; Electrochemical gas sensor ; Biosensor ; Metal ions in aqueous solution ; Boosting (machine learning) ; Rational design Molecular Sensors and Ion Detection ; Analytical Chemistry and Sensors ; Electrochemical Analysis and Applications
Authors: H. S. A. Yahya | Ameer Hamza | Mohd Anas | Shahid Khan Alvi | Atiya Farheen | Mudassir Alam
Source: Biosciences Biotechnology Research Asia (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

An Extensive Overview of Nanoparticle Classification, their Applications and Emerging Horizons in Nanotechnology ABSTRACT: Nanoparticles have been established as a transformative material with exceptional physicochemical features. The extremely small size and their ability to surface modifications have facilitated their utilization in an extensive array of applications. Nanoparticles can be classified based on their compositions which include inorganic, organic, and carbon-based variants. Inorganic nanoparticles can be further categorized into metal-based, metal oxide-based, and doped metal-based. The organic nanoparticles comprise liposomes and micelles that are well recognized and extensively explored for their biocompatibility and targeted drug delivery potential. Carbon-based nanostructures such as graphene, fullerenes, carbon nanotubes, and nanofibers are discussed for their diverse functionalities and wider applications in various fields. The utilization of nanoparticles has revolutionized many sectors with their wide-range applications, and their pivotal role in drug delivery and biomedicine has left a remarkable impression. In the food industry, nanoparticles are utilized for improved packaging, preservation, and nutrient delivery. Their applications in environmental remediation include pollutant degradation and water purification. Additionally, they are incorporated into mechanical industries and construction materials to impart strength and durability. The cosmetic and sunscreen industries exploit nanoparticles for enhanced skin absorption and UV protection, while their integration into electronics and data storage systems supports the development of faster, smaller, and high-efficiency devices. Overall, this review provides an integrative perspective on the diverse classifications and multifaceted role of nanoparticles. Nanoparticle ; Drug delivery ; Biocompatibility ; Carbon nanotube ; Environmental remediation Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanomaterials for catalytic reactions
Authors: Swarup Kumar | Asad Uzzaman | M. Ádám | Sanjay Kumar
Source: European Journal of Theoretical and Applied Sciences (review, 2025-04-02)
Field: Materials Science — Materials Chemistry

A Comprehensive Review of Prospects and Challenges of Microstructure and Functional Properties of Materials This thorough analysis examines the opportunities and difficulties related to improving the microstructure and functional characteristics of materials. Phases, grain boundaries, dislocations, and other flaws are examples of the microstructure, which is an essential component in defining the functional properties of a material, such as its electrical conductivity, mechanical strength, thermal stability, and resistance to corrosion. The production of materials with improved performance for a range of applications has been made possible by improvements in materials processing methods, such as severe plastic deformation and additive manufacturing, which have provided previously unheard-of control over microstructural properties. On the other hand, maintaining stability under operating circumstances, comprehending the intricate relationships inside microstructures, and generating uniform microstructures on a broad scale continue to be formidable problems. This study gives a comprehensive summary of the most recent developments in microstructure engineering, the ways in which microstructural features affect material properties, and the potential paths for future research in this area. Microstructure ; Materials science ; Nanotechnology ; Metallurgy Thermal properties of materials ; Advanced ceramic materials synthesis ; Boron and Carbon Nanomaterials Research
Authors: Yuqi Qian | Xuan Chen | Zhichen Zhang | Yucheng Li | Hang Gao | Cheng Ma | Jun‐Jie Zhu
Source: Chemistry - An Asian Journal (article, 2025-11-18)
Field: Chemistry — Electrochemistry

Recent Advances in Electrochemiluminescence Microscopy Combined With Multiple Regulations This article reviews the latest developments in electrochemiluminescence microscopy (ECLM) technology, which combines electrochemical input and optical output, and features low background noise, high controllability, as well as high spatial resolution. Through various adjustment strategies such as temperature regulation, ultrasonic enhancement, electro field regulation, and optical regulation, researchers have achieved precise control of ECL signals, thus improving the measurement sensitivity of ECLM. These technologies provide new strategies and tools for biological imaging, clinical testing, and nanomaterial analysis. For example, efficient ECL emission and direct modulation of ECL intensity at low potentials were achieved through a metal-insulator-semiconductor structure or an external magnetic field. In addition, the application of aggregation-induced luminescence effect demonstrates the potential of ECLM in improving the specificity of sensors and solving aggregation quenching problems. Despite the challenges, continuous innovation of ECLM technology is expected to bring wider applications in the biomedical field. Electrochemiluminescence ; Nanomaterials ; Microscopy ; Quenching (fluorescence) ; Luminescence Electrochemical Analysis and Applications ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Aigul Shongalova | Danil Bukhvalov | Abay Serikkanov | N. A. Chuchvaga
Source: Coatings (article, 2025-09-20)
Field: Materials Science — Materials Chemistry

A Comprehensive Study of Oxide Skin Formation on the Surface of Dichalcogenides and Its Effect on Sensing Properties This study systematically investigates the structural stability and surface chemical behavior of selected transition metal dichalcogenides (AX2, where A = V, Mo, Pt; X = S, Se, Te) in both 1T and 2H phases. We evaluate surface chemical stability by computing the energetics of oxygen molecule adsorption and subsequent decomposition, simulating the formation of an AO2 surface dioxide monolayer across all compounds. Additionally, the impact of surface oxidation on NO2 sensing performance under varying temperatures and analyte concentrations is examined. Our findings emphasize the critical role of surface oxidation and oxygen competition in accurately predicting and understanding the chemical properties of these materials. Monolayer ; Adsorption ; Oxide ; Chemical stability ; Oxygen ; Transition metal ; Metal ; Molecule 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; Chalcogenide Semiconductor Thin Films
Authors: Robert Strothmann | Mehran Amanpur | Tomás Nevesely | Stefan Hecht | Karsten Reuter | Johannes T. Margraf
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Machine learning driven design of spiropyran photoswitches This study presents the development of a generative machine learning model for the design of photoswitches with enhanced switching and small spectral overlap between open and closed forms. Spiropyran ; Robotics ; Generative model ; Active learning (machine learning) Photochromic and Fluorescence Chemistry
Authors: Daroon Raffik
Source: Intelektualitas. (article, 2025-11-30)
Field: Chemistry — Organic Chemistry

Multicomponent Synthesis of N-Heterocycles in Natural Deep Eutectic Solvents (NADES): A Critical Review Green solvents are intended to provide more sustainable alternatives in chemical synthesis, yet they often come with a trade-off in reaction efficiency. Natural Deep Eutectic Solvents (NADES) have recently attracted significant interest due to their intrinsic advantages-namely, biocompatibility, low toxicity, and readiness to biocompatibility, low toxicity, and readiness to biocompatibility, low toxicity, and readiness to biodegrade. Despite these benefits, several practical limitations remain, including their notably high viscosities (50-10,000 cP) , susceptibility to thermal degradation above 80°C , and compositional changes that occur during recycling, all of which restrict their broader applicability. This review critically examines the progress made from (2025 to 2025) in using NADES as a mediator for multicomponent reactions (MCRs) leading to nitrogen- based heterocyclic rings. Using rigorous inclusion criteria relevant to NADES- assisted MCRs within the specified timeframe, a total of 127 articles were found through systematic searches of Web of Science, Scopus, and PubMed. Many NADES- mediated transformations demonstrated remarkable efficiencies throughout these investigations; several reports indicated yields of 85 – 98 % and substantial increases in E- factor values of 40 – 70 % . The environmental benefits are somewhat offest by higher energy requirements, primarily because some protocols require higher temperatures and longer reaction times. NADES technology is still a feasible alternative to the conventional hazardous flow synthesis technique , and its promise is especially pertinent to sectors that largely depend on heterocyclic scaffolds, like fine chemicals, agrochemicals, and medicines. Moving forward, research should prioritize the development of task- specific NADES, optimization of reaction conditions for scale-up, and the establishment of standardized experimental procedures to enhance reproducibility across different laboratories. In addition to identifying important research gaps that need to be filled, this study advances the field by offering a fundamental framework for assessing (NADES) performance in industrial settings and setting reasonable standards for upcoming advancements in sustainable synthetic techniques. Eutectic system ; Hazardous waste ; Lead (geology) ; Natural (archaeology) ; Reaction conditions ; Inclusion (mineral) Multicomponent Synthesis of Heterocycles ; Innovative Microfluidic and Catalytic Techniques Innovation ; Quinazolinone synthesis and applications
Authors: Voleti Vijaya Kumar | Ramya Bharathy | M Saikiran | P. Shanmugapandiyan
Source: Journal of Pharma Insights and Research. (article, 2025-02-05)
Field: Chemistry — Inorganic Chemistry

Recent Advances in Nanoparticle Systems and Their Applications Nanoparticles represent a fundamental class of materials with dimensions ranging from 1 to 100 nanometers, exhibiting unique physicochemical properties distinct from their bulk counterparts. The synthesis of nanoparticles encompasses various methodologies including chemical, physical, biological, and green synthesis routes, each offering specific advantages in size control, distribution, and scalability. Characterization techniques such as TEM, SEM, XRD, and spectroscopic methods enable precise determination of morphology, structure, and surface properties. Applications of nanoparticles span across biomedical fields through drug delivery systems, diagnostic imaging, and therapeutic interventions. Environmental applications focus on water purification, air filtration, and pollution control. In energy sectors, nanoparticles enhance solar cell efficiency, battery performance, and catalytic processes. Industrial implementations include advanced manufacturing, electronic components, and protective coatings. Emerging applications extend to quantum computing, neuromorphic systems, space technology, agriculture, and smart textiles. The rapid advancement in nanoparticle science continues to generate novel solutions for global challenges while emphasizing the importance of controlled synthesis, characterization, and application-specific optimization Nanotechnology ; Nanoparticle ; Computer science ; Materials science Zeolite Catalysis and Synthesis ; Nanomaterials for catalytic reactions ; Pigment Synthesis and Properties
Authors: Yusuf Shaidu | Mit H. Naik | Steven G. Louie | Jeffrey B. Neaton
Source: Research Square (preprint, 2025-05-02)
Field: Materials Science — Materials Chemistry

Transferable Dispersion-Aware Machine Learning Interatomic Potentials for Multilayer Transition Metal Dichalcogenide Heterostructures Heterojunction ; Transition metal ; Dispersion (optics) ; Materials science ; Interatomic potential ; Chemical physics ; Optoelectronics ; Condensed matter physics ; Nanotechnology ; Chemistry ; Optics ; Molecular dynamics ; Physics ; Computational chemistry 2D Materials and Applications ; Inorganic Chemistry and Materials ; Perovskite Materials and Applications