jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Supratim Mondal | Uddeshya Pandey | Satyajit Chakrabarti | Pragya Pahchan | Debasish Koner | Shibdas Banerjee
Source: Journal of Proteome Research (article, 2025-01-22)
Field: Chemistry — Spectroscopy

Rapid and Reagent-Free Analysis of Dried Blood Spot by Paper Spray Mass Spectrometry Reveals Sex: Implications in Forensic Investigations Identifying sex from an unknown dried blood spot (DBS), especially when the corpse remains undiscovered, often provides valuable evidence in forensic casework. While DNA-based sex determination is a reliable method in forensic settings, it requires expensive reagents and is time-consuming. To develop a rapid reagent-free blood test for sex, we employed paper spray ionization mass spectrometry (PSI-MS) to capture sex-discriminatory lipid profiles from 200 DBS samples comprising 100 males and 100 females. We conducted a supervised machine learning (ML) analysis on all detected lipid signals to hunt biomarkers of sex within the data set. This analysis unveiled significant differences in specific sphingomyelin and phospholipid species levels between male and female DBS samples. Using the parsimonious set of 60 lipid signals, we constructed a classifier that achieved 100% overall accuracy in predicting sex from DBS on paper. Additionally, we assessed three-day-old air-exposed DBS on glass and granite surfaces, simulating the typical blood samples available for forensic investigations. Consequently, we achieved ∼92% overall sex prediction accuracy from the holdout test data set of DBS on glass and granite surfaces. As a highly sensitive detection tool, PSI-MS combined with ML has the potential to revolutionize forensic methods by rapidly analyzing blood molecules encoding personal information. Mass spectrometry ; Dried blood ; Chromatography ; Dried blood spot ; Reagent ; Chemistry ; Forensic science ; Gas chromatography–mass spectrometry ; Biology ; Organic chemistry ; Genetics Mass Spectrometry Techniques and Applications ; Forensic Fingerprint Detection Methods ; Forensic and Genetic Research
Authors: Sourav Pal | Quinlin Hanson | Sarah C. Ogden | Emily M. Lee | Natalia J. Martinez | Alexey Zakharov
Source: ACS Pharmacology & Translational Science (article, 2025-04-25)
Field: Materials Science — Materials Chemistry

Discovery of SARS-CoV-2 Nsp14-Methyltransferase (MTase) Inhibitors by Harnessing Scaffold-Centric Exploration of the Ultra Large Chemical Space The global impact of SARS-CoV-2 underscores the need for antiviral treatments beyond vaccines. This study targets Nsp14-MTase, a viral protein essential for replication. Initial quantitative high-throughput screening (qHTS) of ∼15,000 compounds from the selected NCATS in-house libraries identified 135 active hit molecules, reflecting a hit-rate of 1.04%. To enhance the search for promising antiviral agents, we expanded this screening campaign with two rounds of machine learning (ML)-based virtual screening of ∼130,000 compounds. The first iteration yielded 72 active compounds encompassing 27 chemotypes with an IC<sub>50</sub> ranging from 1.45 μM to 33.27 μM, increasing the hit-rate 28-fold over the initial qHTS screen. Scaffold clustering of those hits revealed 27 chemotypes. The second iteration added 30 more hits (IC<sub>50</sub>: 2.18 μM-30.79 μM) across 12 new chemotypes. Initial structure-activity relationship (SAR) exploration around selected chemotypes identified <b>NCGC00606183</b> (IC<sub>50</sub>: 0.41 μM) as the most potent hit. Hit-to-lead optimization using scaffold-centric exploration against the ultra large Enamine REAL Space (∼5.6 billion compounds) in HPC clusters identified 78 analogs, with 56 showing potent biochemical activity (IC<sub>50</sub>: 0.12 μM-18.23 μM) and cellular activity (0.27 μM-23.07 μM) in fully infectious SARS-CoV-2 live virus assays. Chemical space ; Methyltransferase ; Space (punctuation) ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Sars virus ; Scaffold ; Coronavirus disease 2019 (COVID-19) ; Drug discovery ; Computational biology ; Nanotechnology ; Biochemical engineering ; Chemistry ; Biology ; Computer science ; Materials science ; Biochemistry ; Engineering ; Medicine ; Biomedical engineering ; Methylation Machine Learning in Materials Science ; Computational Drug Discovery Methods ; SARS-CoV-2 detection and testing
Authors: Reguia Boudraa | Hichem Tahraoui | Atmane Djermoune | Hadjar Belkacemi | Nacera Boukhelata | Rachida Bouallouche | Khaldoun Bacharı | Farid Ait Merzeg | Touati Talantikite Djahida | Abdeltif Amrane
Source: Journal of Water Process Engineering (article, 2025-10-15)
Field: Chemistry — Inorganic Chemistry

Ultrasound-assisted synthesis of TiO₂-La₂O₃-CuO@zeolite for visible-light photocatalysis of crystal violet: Process optimization via decision trees and dragonfly algorithm Photocatalysis ; Adsorption ; Wastewater ; Zeolite ; Visible spectrum ; Crystal (programming language) ; Crystal violet ; Degradation (telecommunications) ; Dispersion (optics) Pigment Synthesis and Properties ; Water Quality Monitoring and Analysis
Authors: Pornchanan Chanchot | Siwaporn Khemphet | Sayan Pudwat | Nattasamon Petchsang | Tanakorn Osotchan | Yong‐Hoon Kim | Rawat Jaisutti
Source: ACS Applied Nano Materials (article, 2025-09-25)
Field: Chemistry — Organic Chemistry

Colorimetric Sensor for Low-Level Ammonia Detection Using Ag-Nanoparticle-Decorated Zinc Oxide Nanopellet/Polydiacetylene Composites with Machine-Learning Assistance Colorimetric sensors have attracted considerable attention as simple and rapid tools for on-site testing, enabling the detection of specific analytes through visible color changes. In this work, ultrasensitive point-of-care colorimetric sensors integrated with machine learning (ML)-assisted analysis have been developed for the high-accuracy detection of low-level ammonia. The sensor was fabricated by combining the color-responsive properties of polydiacetylene (PDA) with the plasmonic enhancement of silver nanoparticles (Ag NPs) decorated on zinc oxide (ZnO) nanopellets. As a result, the sensor exhibits an ultrasensitive performance, capable of detecting ammonia concentrations as low as 200 ppb. The as-prepared AgZnO/PDA sensors exhibit a distinct blue color that visibly changes to red upon exposure to ammonia. Compared with pristine PDA and ZnO/PDA sensors, they demonstrate enhanced sensitivity and a faster response time. This improvement is attributed to the presence of Ag NPs, which promote stronger interaction with ammonia molecules and facilitate relaxation of the PDA backbone. Quantitative evaluation of the color response can be performed by using optical absorption spectroscopy. In addition, highly accurate qualitative and quantitative identification of ammonia was achieved through ML-assisted analysis of the absorption spectra. For on-site ammonia testing, smartphone-captured color images analyzed using an ML model have been evaluated. The model effectively accounts for variations in camera optics and ambient lighting conditions. Moreover, the practical application of the sensor demonstrated a good predictive performance in detecting ammonia content in aquarium wastewater samples. These results indicate that the AgZnO/PDA composites represent a promising platform for low-level ammonia detection, enabling high-accuracy on-site prediction through ML assistance. Ammonia ; Zinc ; Analyte ; Absorption (acoustics) ; Colorimetry ; Absorption spectroscopy ; Analytical Chemistry (journal) Polydiacetylene-based materials and applications ; Antimicrobial Peptides and Activities ; Advanced Chemical Sensor Technologies
Authors: Thomas Nevolianis | Jonathan W. Zheng | Simon Müller | Matthias Baumann | Sofja Tshepelevitsh | Ivari Kaljurand | Ivo Leito | Ирина Смирнова | William H. Green | Kai Leonhard
Source: Journal of the American Chemical Society (article, 2025-08-14)
Field: Chemistry — Physical and Theoretical Chemistry

Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models Predicting the physicochemical properties of ionizable solutes, including solubility and lipophilicity, is of broad significance. Such predictions rely on the accurate determination of solvation free energies for ions. However, the limited availability of high-quality reference data poses a challenge in developing accurate, inexpensive computational prediction methods. In this study, we address both issues of data quality and availability. We present three databases and models related to ionic phenomena: (1) 8,241 p<i>K</i><sub>a</sub> data points across 8 solvents, (2) 5,536 gas-phase acidities from DLPNO-CCSD(T) QM calculations, and (3) 6,090 solvation free energies of anions across 8 solvents obtained from a thermodynamic cycle. We also report 6,088 solvation free energies of neutral conjugate solutes computed using the COSMO-RS method. The p<i>K</i><sub>a</sub> data were obtained from the iBonD database, cleaned, and combined with a separate compilation of trustworthy reference p<i>K</i><sub>a</sub> data. Gas-phase acidities were computed for most of the acids present in the p<i>K</i><sub>a</sub> corpus. Leveraging these data, we compiled values for solvation free energies of anions. We then trained several graph neural network models, which can be used as an alternative to QM approaches to quickly estimate these properties. The p<i>K</i><sub>a</sub> and gas-phase acidity models accept reaction SMILES strings of the acid dissociation as inputs, whereas the solvation energy model accepts the SMILES string of the anion. Our microscopic p<i>K</i><sub>a</sub> model achieves good accuracy, with an overall test mean average error of 0.58 units on unseen solutes and 0.59 on the SAMPL7 challenge (the lowest error so far among multisolvent models). Our gas-phase acidity model had mean absolute errors slightly above 2 kcal mol<sup>-1</sup> when evaluated against experimental data. The anionic solvation free energy model had mean absolute errors of less than 3 kcal mol<sup>-1</sup> in several test evaluations, comparable to (though less reliable than) several widely used QM-based solvation models. The models and data are free and publicly available at doi.org/10.5281/zenodo.13987781. Chemistry ; Solvation ; Computational chemistry ; Ion ; Organic chemistry History and advancements in chemistry ; Mass Spectrometry Techniques and Applications
Authors: Sumaya Gul | Shashikant Sheoran | Vandana Mahlawat
Source: Materials Nanoscience (review, 2025-07-18)
Field: Materials Science — Materials Chemistry

MnO&lt;sub&gt;2&lt;/sub&gt; nanostructures: A review of synthesis methods and multifunctional applications Manganese dioxide (MnO₂) nanorods have emerged as a promising class of one-dimensional nanomaterials due to their excellent electrochemical properties, high surface area, and structural tunability. These characteristics make MnO₂ nanorods highly suitable for applications in energy storage, catalysis, environmental remediation, and the biomedical field. The synthesis of MnO₂ nanorods plays a crucial role in determining their properties, and various methods have been developed to tailor their size, morphology, and crystallinity. Common synthesis methods include hydrothermal and sol-gel techniques, which offer controlled growth conditions and high crystallinity. The microemulsion method is another widely used approach due to its simplicity and cost-effectiveness. Additionally, microwave-assisted synthesis and low-temperature synthesis methods provide rapid and efficient routes for obtaining MnO₂ nanorods with the desired properties. Each method influences the phase composition, porosity, and surface characteristics, which in turn affect their performance in different applications. MnO₂ nanorods find extensive use in energy storage devices, such as supercapacitors and lithium-ion batteries, where their high surface area and redox activity enhance charge storage capacity. In catalysis, they serve as effective catalysts in oxidation reactions and environmental remediation processes, including wastewater treatment and pollutant degradation. Furthermore, their applications extend to biosensors, where their electrochemical activity improves the detection of biomolecules, and to biomedical fields, such as drug delivery and antibacterial agents. This paper provides an overview of various synthesis methods for MnO₂ nanorods and highlights their diverse applications. Understanding the relationship between synthesis techniques and material properties is key to optimizing their performance in advanced technologies. Nanorod ; Nanomaterials ; Supercapacitor ; Energy storage ; Electrochemical energy storage ; Microemulsion Magnesium Oxide Properties and Applications
Authors: Xin Wang | Boming Zhang | Bingjie Xiao | Rongyu Sun | Wenqi Zhao | Li Cui | Peter K. Liaw
Source: Coatings (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Review on Tribological and Corrosion Properties of Amorphous Silicon-Based Coatings Fabricated by Chemical Vapor Deposition Chemical vapor deposition (CVD) is a crucial technique for fabricating high-performance amorphous silicon coatings, leveraging its process flexibility and microstructural controllability. Optimizing processes like hot-wire chemical vapor deposition, plasma-enhanced chemical vapor deposition, and catalytic chemical vapor deposition enable precise regulation of coating density, surface roughness, and chemical bonding. These amorphous silicon coatings exhibit outstanding tribological properties and exceptional corrosion resistance, primarily attributed to their unique amorphous structure eliminating grain boundary defects and forming dense passivation films. Future research should focus on intelligent process development, multi-field coupling failure analysis, environmental friendliness enhancement, and lifespan prediction models to advance this technology. Materials science ; Tribology ; Chemical vapor deposition ; Corrosion ; Silicon ; Deposition (geology) ; Amorphous silicon ; Amorphous solid ; Combustion chemical vapor deposition ; Metallurgy ; Chemical engineering ; Nanotechnology ; Composite material ; Thin film ; Carbon film ; Crystalline silicon ; Chemistry ; Organic chemistry Diamond and Carbon-based Materials Research ; High-Temperature Coating Behaviors ; Metal and Thin Film Mechanics
Authors: Zahra Habibi Dehaghi | Maryam Ghiyasiyan-Arani | Mehdi Shabani‐Nooshabadi | Forat H. Alsultany | Masoud Salavati‐Niasari
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A high-performance magnetically separable and reusable BiFeO<sub>3</sub>/Bi<sub>25</sub>FeO<sub>40</sub> nano-photocatalyst for purifying water under visible light irradiation This research focuses on the rapid synthesis of photocatalyst materials based on bismuth iron oxides using the sol-gel technique in the presence of various saccharides. Bismuth iron oxides were used due to their magnetic properties and their band gaps that fall in the visible light region. The capacity of the synthesized samples to photodegrade and remove cationic and anionic dyes from water was evaluated. For the purposes of confirming the photocatalytic mechanism, a kinetic analysis and an examination of the active species were carried out. In addition, the recycling and reuse of the BiFeO<sub>3</sub>/Bi<sub>25</sub>FeO<sub>40</sub> nano-photocatalyst were investigated over a number of cycles. The BiFeO<sub>3</sub>/Bi<sub>25</sub>FeO<sub>40</sub> nanocomposite, which was synthesized in the presence of glucose, showed higher erythrosine photo-degradation efficiency, around 97% after 120 min under visible light irradiation, than the other samples. Also, after 5 cycles, the photo-degradation using the optimal catalyst reached 88% and it showed suitable stability. Photocatalysis ; Visible spectrum ; Bismuth ; Cationic polymerization ; Catalysis ; Erythrosine ; Bismuth vanadate Multiferroics and related materials
Authors: Jian‐Fei Gao | Jing Li | Qian Wang | Cheng Zou
Source: Materials (review, 2025-05-20)
Field: Materials Science — Materials Chemistry

Progress of MXene-Based Materials in the Field of Rechargeable Batteries With the rapid development of electrical energy storage technologies, traditional battery systems are limited in practical applications by insufficient energy density and short cycle life. This review provides a comprehensive and critical summary of MXene or MXene-based composites as electrode materials for high-performance energy storage devices. By integrating the synthesis techniques of MXenes that have been studied, this paper systematically illustrates the physicochemical properties, synthesis strategies, and mechanisms of MXenes, and analyzes the bottlenecks in their large-scale preparation. Meanwhile, it collates the latest research achievements of MXenes in the field of metal-ion batteries in recent years, focusing on integrating their latest progress in lithium-ion, sodium-ion, lithium-sulfur, and multivalent ion (Zn<sup>2+</sup>, Mg<sup>2+</sup>, Al<sup>3+</sup>) batteries, and reveals their action mechanisms in different electrode material cases. Combining DFT analysis of the effects of surface functional groups on adsorption energy with experimental studies clarifies the structure-activity relationships of MXene-based composites. However, the development of energy storage electrode materials using MXenes and their hybrid compounds remains in its infancy. Future development directions for MXene-based batteries should focus on understanding and regulating surface chemistry, investigating specific energy storage mechanisms in electrodes, and exploring and developing electrode materials related to bimetallic MXenes. MXenes ; Energy storage ; Nanotechnology ; Materials science ; Battery (electricity) ; Electrode ; Lithium (medication) ; Chemistry ; Physics MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Advanced Photocatalysis Techniques
Authors: Md Tanvir Al Amin | Sheikh Dobir Hossain | Muktadir Billah | Md. Arafat Rahman
Source: Global Challenges (review, 2025-08-26)
Field: Materials Science — Materials Chemistry

MBenes: A Comprehensive Review of Synthesis Techniques and Energy Storage Capabilities This review thoroughly examines the potential of 2D transition metal borides (MBenes) for sophisticated energy storage applications. The investigation explores their structural stability, electrochemical characteristics, and a range of synthesis methods, including chemical and hydrothermal exfoliation procedures. Because of their strong mechanical characteristics, low diffusion energy barriers, and high theoretical capacities, MBenes perform better as anode materials for lithium-ion batteries (LIBs) than other 2D materials like MXenes. Functionalized MBenes also show adaptability in various applications, such as lithium-sulfur batteries and nitrogen reduction catalysis. Their actual application is hampered by issues including oxidation and surface imperfections, despite their encouraging qualities. This analysis demonstrates MBenes as a promising anode material for next-generation energy storage devices and highlights the necessity for more research into scalable, eco-friendly synthesis techniques for achieving sustainability. Computer science ; Energy storage ; Process engineering ; Biochemical engineering ; Nanotechnology ; Materials science ; Engineering ; Physics ; Thermodynamics MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Zhengjie Guo | Chi Zhang | Jinhui Zhou | Furui Tan | Changsheng Yang | Shenglan Li | Yue Lou | Enning Zhu | Zaijin Li | Yi Qu | Lin Li
Source: Coatings (article, 2025-09-05)
Field: Materials Science — Materials Chemistry

Research Progress on Thermoelectric Properties of Doped SnSe Thin Films With the continuous advancement of science and technology, SnSe thin films are widely used in various fields such as solar cells, energy harvesting, and flexible devices. The importance of SnSe thin films continues to be highlighted, from solar cells to flexible devices. With the continuous improvement of performance requirements for SnSe thin films in different fields, research on the properties of SnSe thin films has gradually become a hot topic. As an environmentally friendly and green material, SnSe thin films are more in line with modern semiconductor technology compared to crystalline materials, and they have unique advantages in the construction and application of thermoelectric micro/nano devices. This article first analyzes the characteristics of SnSe materials and then compares and analyzes PVD technologies and CVD technologies on doped SnSe thin films. In particular, it summarizes the research progress of CVD technologies on doped SnSe thin films, such as vacuum evaporation, magnetron sputtering, and pulse laser deposition, and it summarizes the research progress of PVD technologies on doped SnSe thin films, such as dual-temperature-zone CVD, the solution process method, and electrochemical deposition technology. It analyzes the performance of doped SnSe thin films prepared by different techniques. Finally, the preparation technology for the optimal thermoelectric properties of doped SnSe thin films and the approaches for potential research direction of future researchers were discussed, in the context of providing better performance SnSe thin films for the fields of solar cells, energy harvesting, and flexible devices. Thermoelectric effect ; Materials science ; Doping ; Engineering physics ; Thin film ; Thermoelectric materials ; Optoelectronics ; Nanotechnology ; Composite material ; Thermal conductivity ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Miao‐Miao Zhang | T. Jake Liang | Chong Zhang | Huanhuan Zhang | Yufan Li | Yuanyuan Li | Shuang‐Quan Zang
Source: Aggregate (article, 2025-11-19)
Field: Materials Science — Materials Chemistry

Recent Advances in Enhancing Functionalization of Atomically Precise Copper Hydride Clusters ABSTRACT Copper hydride clusters have become especially fascinating in the field of functional cluster‐based materials due to the various compositions and architectures as well as intriguing properties especially hydride‐related applications. A comprehensive understanding of the synthesis, structure determination, the relationship between structure and properties of copper hydride clusters hold great significance for development of the functional characteristics. In this review, advances in the methodology for the preparation and understanding of atomically precise copper hydride clusters are comprehensively summarized. The functional properties of copper hydride clusters including luminescence behaviors, especially for the tailoring emission features, chirality and catalysis were mainly highlighted. Furthermore, the importance of balancing the stability of copper hydride clusters and the effective development of their functional properties is emphasized. The review discusses the potential of hydride atoms in modulating functionality of copper hydride clusters, which is expected to bring about significant advancements in catalysis and chiral applications. Finally, we provide insights into the prospects for future development on the copper hydride clusters. Hydride ; Copper ; Catalysis ; Chirality (physics) ; Surface modification Nanocluster Synthesis and Applications ; Ammonia Synthesis and Nitrogen Reduction ; Asymmetric Hydrogenation and Catalysis