jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Di Deng | Hao Li | Jiawei Luo | Jing Jiang | Hongbo Mu
Source: Applied Sciences (article, 2025-06-30)
Field: Chemistry — Analytical Chemistry

Research on the Classification Method of Tea Tree Seeds Quality Based on Mid-Infrared Spectroscopy and Improved DenseNet Precise quality screening of tea tree seeds is crucial for the development of the tea industry. This study proposes a high-precision quality classification method for tea tree seeds by integrating mid-infrared (MIR) spectroscopy with an improved deep learning model. Four types of tea tree seeds in different states were prepared, and their spectral data were collected and preprocessed using Savitzky–Golay (SG) filtering and wavelet transform. Aiming at the deficiencies of DenseNet121 in one-dimensional spectral processing, such as insufficient generalization ability and weak feature extraction, the ECA-DenseNet model was proposed. Based on DenseNet121, the Batch Channel Normalization (BCN) module was introduced to reduce the dimensionality via 1 × 1 convolution while preserving the feature extraction capabilities, the Attention–Convolution Mix (ACMix) module was integrated to combine convolution and self-attention, and the Efficient Channel Attention (ECA) mechanism was utilized to enhance the feature discriminability. Experiments show that ECA-DenseNet achieves 99% accuracy, recall, and F1-score for classifying the four seed quality types, outperforming the original DenseNet121, machine learning models, and deep learning models. This study provides an efficient solution for tea tree seeds detection and screening, and its modular design can serve as a reference for the spectral classification of other crops. Materials science Spectroscopy and Chemometric Analyses ; Remote Sensing and Land Use ; Advanced Algorithms and Applications
Authors: Falletta, Stefano | Coulter, Jennifer | Varley, Joel B. | Aberg, Daniel | Sadigh, Babak | Kozinsky, Boris | Pasquarello, Alfredo
Source: ArXiv.org (article, 2025-11-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to address this issue, yet their relationship remains unclear. Here, we demonstrate their equivalence in treating the many-body self-interaction of the polaron state. In particular, we connect with each other piecewise-linear functionals based on adding an extra charge to the supercell, the pSIC approach derived from the energetics of the neutral defect with polaronic distortions in a supercell, and the unit-cell method for polarons based on electron-phonon couplings. We show that these approaches lead to the same formal expression of the self-interaction corrected energy, which is fully defined by the energetics of the neutral charge state of the charged polaronic structure. Residual differences between these methods solely arise from the achieved polaronic structure, which is affected by different treatments of electron-screening and finite-size effects. We apply these methods to a set of prototypical small hole and electron polarons, including the hole polaron in MgO, the hole polaron in $β$-Ga$_2$O$_3$, the $V_\text{k}$ center in NaI, the electron polaron in BiVO$_4$, and the electron polaron in TiO$_2$. We show that the ground-state properties of polarons obtained using charged and neutral density functional formulations are in excellent agreement. Polaron ; Density functional theory ; Electron ; Equivalence (formal languages) ; Charge (physics) ; Charge density ; Electric charge Ga2O3 and related materials ; Electronic and Structural Properties of Oxides ; Electron and X-Ray Spectroscopy Techniques
Authors: A. V. S. S. Prasad
Source: Preprints.org (preprint, 2025-07-01)
Field: Chemistry — Spectroscopy

Molecular Dynamics of Enantiomeric Separation in HPLC Chromatographic separation of enantiomers is a dynamic and highly sensitive process governed by complex interactions between the chiral stationary phase, the mobile phase solvent, and the drug molecule. Traditional energy minimization approaches fail to yield a single representative structure that can explain differences in enantiomer residence times. This review explores how explicit-solvent, fully atomistic molecular dynamics (MD) simulations offer a more accurate and mechanistic understanding of chiral recognition in high-performance liquid chromatography (HPLC). By capturing real-time atomic interactions among solvent molecules, drug enantiomers, and chiral selectors, MD simulations provide predictive insights into stereoselective binding, elution order, and separation factors under various conditions. These simulations enhance our ability to design and optimize analytical methods for enantiomeric resolution, offering a valuable tool for pharmaceutical analysis and regulatory compliance. Enantiomer ; Separation (statistics) ; High-performance liquid chromatography ; Chromatography ; Chemistry ; Computer science ; Stereochemistry ; Machine learning Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Crystallization and Solubility Studies
Authors: Marilyn Kaul | R. Vanselow | Ahmed Y. Sanin | Ulf D. Kahlert | Christoph Janiak
Source: Preprints.org (preprint, 2025-08-13)
Field: Chemistry — Organic Chemistry

Solvent-Dependent Stabilization of Gold Nanoparticles: A Comparative Study on Polymers and the Influence of Their Molecular Weight in Water and Ethanol Gold nanoparticles (AuNPs) are attracting more and more attention in life sciences, especially due to their versatile physicochemical properties. They are biocompatible, air and water stable and easy to synthesize. Yet, the colloidal stability of AuNPs not only in water but also in organic solvents remains a decisive factor for their practical usage. This study therefore investigated the influence of different polymer coating methods and polymer types using the postsynthetic addition reaction (PAR) and the one-pot synthesis with the polymers poly(vinyl alcohol) (PVA), poly(ethylene glycol) (PEG), poly(vinylpyrrolidone) (PVP) and poly(acrylic acid) (PAA) each with different molar weight averages. Analysis of the AuNP@Polymer conjugates by transmission electron microscopy (TEM) finds essentially unchanged gold nanoparticle core sizes of 11-18 or 11-19 nm in water and ethanol, respectively. The hydrodynamic diameter from dynamic light scattering (DLS), which also includes the polymer shell, lies largely in the range from 20-70 nm and ultraviolet-visible spectroscopy (UV-Vis) showed gold plasmon resonance band maxima between 517-531 nm over both synthesis methods and solvents for most samples. The polymer PVA showed the best colloidal stability in both synthesis methods, both in water and after transfer to ethanol, and thus provides the best protection for the AuNPs against aggregation. An increased instability in ethanol could only be noted for the PEG coated samples apparently due to the less-coordinating ether groups of the polymer. For the polymers PVP and PAA the stability depended more specifically on the combination of synthesis method, polymer molecular weight and solvent. Solvent ; Ethanol ; Polymer ; Nanoparticle ; Colloidal gold ; Chemistry ; Chemical engineering ; Nanotechnology ; Polymer science ; Materials science ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Zheng Xiang | Guoqing Sun | Dongwei Xu
Source: Journal of Applied Physics (article, 2025-10-16)
Field: Materials Science — Materials Chemistry

The influence of phonon renormalization caused by temperature effect on thermal conductivity of 2D monolayer InSe The effect of finite temperature on the thermal conductivity becomes increasingly important, especially for strongly anharmonic materials. In this research, we study the influence of phonon renormalization caused by temperature effects on the thermal conductivity of monolayer InSe. After considering phonon renormalization, the thermal conductivity at room temperature is reduced from 46.41 to 29.15 W/(mK) for three-phonon limited scattering, from 34.86 to 25.99 W/(mK) for four-phonon scattering, respectively. The phonon renormalization weakens the impact of four-phonon scattering on the thermal conductivity. Further analysis of the scattering rate reveals that phonon renormalization enhances the anharmonicity of InSe, leading to a reduction in its thermal conductivity. Considering both temperature effect and four-phonon scattering is crucial for precise thermal conductivity calculations. Thermal conductivity ; Renormalization ; Phonon ; Anharmonicity ; Phonon scattering ; Scattering ; Monolayer 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Thermal properties of materials
Authors: Safia Rana | Sudeshna Bagchi
Source:  (article, 2025-12-04)
Field: Chemistry — Spectroscopy

Ensemble Learning-Assisted Spectroelectrochemical Sensing Platform for Detection of Fluoride in Water Fluoride is a crucial inorganic anion found in drinking water, which may pose serious health hazards to human health if consumed in excess amounts. The quantification of fluoride in drinking water with high sensitivity, selectivity, and cross-sensitivity is critical. Given these factors, the present work proposes a spectroelectrochemical sensing platform for fluoride sensing using 5,10,15,20-tetraphenyl-21H,23H-porphine iron (III) chloride (FeTPP), and tetrabutylammonium perchlorate (TBAP) as the electrolyte. The proposed spectroelectrochemistry (SEC) is a hybrid platform that concurrently provides spectroscopic and electrochemical information about a system susceptible to oxidation and reduction. An ensemble–based multivariate prediction model was developed to simultaneously analyze electrochemical and spectroscopic data to predict fluoride concentration with enhanced reliability and precision. The prediction model provided promising results with a coefficient of determination of 0.9923 ± 0.0063 and a MSE of 0.369 ± 0.0596. These encouraging results demonstrate the promising performance of the proposed spectroelectrochemical platform in complex real-world applications. Fluoride ; Chloride ; Electrochemistry ; Perchlorate ; Reliability (semiconductor) ; Ion ; Human health Molecular Sensors and Ion Detection ; Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors
Authors: Fatemeh Soleymani‐Bonoti
Source: Discover Chemistry. (article, 2025-12-07)
Field: Chemistry — Electrochemistry

Electrochemical study of zinc interactions with garlic sulfur ligands using differential pulse voltammetry Understanding how metal ions complex with bio-derived ligands is crucial for developing sustainable approaches in environmental sensing and metal remediation. In this study, we examine the electrochemical interactions between zinc (II) ions and three key organosulfur compounds from garlic: diallyl disulfide (DADS), dimethyl disulfide (DMDS), and diallyl sulfide (DAS), using differential pulse voltammetry (DPV). These interactions are shown by distinct shifts in zinc peak potential and decreases in current intensity, indicating complex formation. Evolving factor analysis (EFA) revealed two main electroactive species. Stability constants were determined using a combined soft/hard modeling approach, including curve fitting and the DeFord–Hume method, yielding log β1 values of 4.75 ± 0.41 (DADS), 5.23 ± 0.39 (DMDS), 4.50 ± 0.50 (DAS), and a log β2 value of 8.23 ± 0.43. These results highlight the ability of natural sulfur-containing ligands from garlic to influence zinc bioavailability, opening new possibilities for eco-friendly electrochemical sensors and bioinspired remediation technologies. Differential pulse voltammetry ; Electrochemistry ; Zinc ; Sulfur ; Metal ions in aqueous solution ; Cyclic voltammetry ; Voltammetry ; Metal ; Organosulfur compounds Electrochemical Analysis and Applications ; Molecular Sensors and Ion Detection ; Trace Elements in Health
Authors: Alessandro Lo Presti | Fabricio N. Molinari | Chiara Abate | E Fazio | Carmelo Corsaro | Ottavia Giuffrè | Anna Piperno | Giulia Neri | Claudia Foti
Source: Molecules (article, 2025-12-23)
Field: Chemistry — Analytical Chemistry

Electrochemical Detection of Levofloxacin Using a Polydopamine-Based Molecular Imprinting Polymer The integration of molecular imprinting technology with electrochemical methods has become fundamental in the development of next-generation sensors. This study explores two different strategies for developing a dopamine-based molecularly imprinted polymer (MIP) for the electrochemical sensing of levofloxacin. In the first case, the MIP is developed by electropolymerization on a screen-printed carbon electrode (SPCE) surface using cyclic voltammetry, while in the second, the MIP is obtained by an oxidation process, and the resulting dispersion is drop-cast on the SPCE surface. The same approach is used for a non-imprinted polymer. The physicochemical properties of the synthesized materials and the surface morphology of the modified electrodes are investigated by several techniques. Differential pulse voltammetry is used to evaluate the performance of the modified electrodes, assessing their linear concentration range, limit of detection, and limit of quantification, together with repeatability and selectivity. MIP-based SPCEs obtained with these two fabrication strategies exhibited comparable imprinting factor values and linear concentration ranges, along with comparable limits of detection and quantification. The MIP-based SPCE obtained by electropolymerization showed greater repeatability, whereas the MIP-based SPCE produced by drop-casting provided higher sensitivity in levofloxacin detection. Detection limit ; Differential pulse voltammetry ; Electrode ; Molecular imprinting ; Electrochemistry ; Polymer ; Molecularly imprinted polymer ; Electrochemical gas sensor Analytical chemistry methods development ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Trevor Hastings | James D. Paramore | Brady G. Butler | Raymundo Arróyave
Source: Digital Discovery (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Leveraging domain knowledge for optimal initialization in Bayesian materials optimization Bayesian optimization (BO) has emerged as an effective strategy to accelerate the discovery of new materials by efficiently exploring complex and high-dimensional design spaces. Bayesian optimization ; Initialization ; Domain (mathematical analysis) ; Bayesian probability ; Domain knowledge ; Key (lock) Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Topology Optimization in Engineering
Authors: Seunghyeon Lee | Thảo My Nguyễn | Darby J. Luscher | Saryu Fensin | John S. Carpenter | Hansohl Cho
Source: ArXiv.org (article, 2025-12-30)
Field: Materials Science — Materials Chemistry

Bayesian inference and uncertainty quantification for modeling of body-centered-cubic single crystals Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and associated uncertainties in constitutive models that describe the deformation behavior of bcc single crystal molybdenum subjected to quasi-static to shock loading conditions. We employ two representative physics-based bcc single crystal plasticity models taken from our previous work (Nguyen et al. 2021a; Lee et al. 2023b), each prioritizing different key deformation mechanisms. The Bayesian model calibration (BMC) is used for probabilistic estimates of material parameters in both bcc crystal plasticity models. In conjunction with the BMC procedure, the global sensitivity analysis is conducted to quantify the impact of uncertainties in the material parameters on the key simulation results of quasi-static to shock responses. The sensitivity indices at various loading conditions clearly illustrate the physical basis underlying the predictive capabilities of the two distinct bcc crystal plasticity models at low to high strain rates. Both of the calibrated bcc models are then further validated beyond the calibration regime, by which we further identify critical physical mechanisms that govern the transient elastic-plastic responses of single crystal molybdenum under shock loading. The statistical inference framework demonstrated here facilitates the further development of continuum crystal plasticity models that account for a broad range of deformation mechanisms. Uncertainty quantification ; Plasticity ; Calibration ; Bayesian inference ; Shock (circulatory) ; Sensitivity (control systems) ; Deformation (meteorology) ; Bayesian probability ; Crystal plasticity High-Velocity Impact and Material Behavior ; High-pressure geophysics and materials ; Microstructure and mechanical properties
Authors: Shima Omidi | Maryam Haghighi
Source: Research Square (preprint, 2025-11-13)
Field: Materials Science — Biomaterials

Development and functional characterization of edible bioplastic films from Spirulina and protein isolate extracted from wheat straw (agricultural waste) for sustainable food packaging Spirulina (dietary supplement) ; Bioplastic ; Ultimate tensile strength ; Food packaging ; Antioxidant ; Protein isolate ; Glycerol ; Biodegradation ; Antimicrobial Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies
Authors: Alicia Omist | Roberto A. Boto
Source: Theoretical Chemistry Accounts (article, 2025-07-23)
Field: Materials Science — Materials Chemistry

Electronic spin relaxation in triangulene-based nanographenes Abstract Graphene nanoribbons are versatile platforms for developing novel magnetic phases with applications in emerging technologies. Compared to molecular magnets based on transition-metal complexes, weak spin-orbit couplings (SOC) and hyperfine interactions (HFI) in carbon-based materials offer the perspective of developing magnetic states with prolonged spin coherences. In this work, we study the spin dynamics in solution for a series of open-shell triangulene-based nanographenes ([3]-rhombene and Clar’s goblet) in their lowest-energy triplet state. Developing the Redfield equations for triplet states enables the identification of the contribution of the SOC, HFI and zero-field splitting decoherences to the electronic spin relaxation. We perform density functional theory simulations to evaluate the impact of the length of the nanoribbons on the magnetic properties and thus on the relaxation times. We demonstrate that the magnetic properties of the selected nanoribbons are determined by the strong localization of the unpaired electrons on the triangulene units. Additionally, we show that for weak magnetic fields the spin dynamics are governed by HFI decoherences, but for stronger fields the SOC decoherences also play a role. The strong contribution of HFI to spin dynamics indicates the possibility of chemical substitution influencing the electronic spin dynamics. Spin (aerodynamics) ; Relaxation (psychology) ; Chemical physics ; Condensed matter physics ; Chemistry ; Materials science ; Physics ; Nuclear magnetic resonance ; Thermodynamics ; Medicine Graphene research and applications ; Molecular Junctions and Nanostructures ; Synthesis and Properties of Aromatic Compounds
Authors: M. Serikbaуeva
Source: Хабаршысы. Жаратылыстану-география ғылымдары сериясы. (article, 2025-03-01)
Field: Chemistry — Physical and Theoretical Chemistry

THE IMPACT OF E-BOOKS ON SELF-EDUCATION IN THE FIELD OF INORGANIC CHEMISTRY This article examines the impact of electronic trainers on self-education in the field of inorganic chemistry. During the study, 40 students participated, including 20 students from the first group and 20 students from the second group, who used electronic trainers to improve their knowledge. The results showed that 70% of students noted the significant help of interactive features, such as 3D molecular models and simulations, in understanding complex concepts of inorganic chemistry. For undergraduate students, interactive tools were particularly useful for grasping fundamental concepts, while graduate students used them to better understand complex topics such as coordination chemistry and reaction mechanisms. The findings of the study showed that the accessibility, affordability, and interactivity of electronic trainers make the learning process more effective, facilitating independent learning. Additionally, 60% of students expressed a high level of interaction with their experience using electronic trainers. However, some challenges, such as issues with navigation of learning materials, led to the conclusion that further improvement of electronic educational tools is necessary. Field (mathematics) ; Chemistry ; Chemistry education ; Engineering physics ; Mathematics education ; Psychology ; Engineering ; Epistemology ; Philosophy ; Mathematics ; Quality (philosophy) Various Chemistry Research Topics ; Library Collection Development and Digital Resources ; Mobile Learning in Education
Authors: Kolade M. Owolabi | Edson Pindza | Eben Maré
Source:  (article, 2025-08-19)
Field: Materials Science — Materials Chemistry

Fourier Spectral Methods for Phase Field and Interface Dynamics: Coarsening and Pattern Formation in Energy-Based Models Phase-field models have become essential tools for simulating interface dynamics, microstructure evolution, and pattern formation in materials science, fluid mixtures, and biological systems. This paper presents a comprehensive study of Fourier spectr Dynamics (music) ; Interface (matter) ; Field (mathematics) ; Fourier transform ; Phase (matter) ; Energy (signal processing) ; Statistical physics ; Physics ; Computer science ; Materials science ; Mathematics ; Mechanics ; Acoustics Solidification and crystal growth phenomena ; nanoparticles nucleation surface interactions
Authors: Saif T. Abdulridha | Haqi I. Ahmed | Doaa Farhad Hasan
Source: Acta Chemica Iasi (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

SYNTHESIS OF COPPER DOPED ZINC OXIDE NANOPARTICLES AND INVESTIGATION OF THEIR ACTIVITY AS SKIN ANTICANCER AGENTS Skin cancer is a common illness in many regions of the planet, and indeed a danger to human existence, so we tried to assess the effectiveness of the drug which is copper doped zinc oxide nanoparticles and which might be a beneficial future medication.Copper doped zinc oxide (Cu-ZnO) nanoparticles were prepared using a solvothermal method at 180C for 12 hours to create a selective drug material for the treatment of skin cancer cells.The crystallite size is 38.081 nm (based on XRD measurements), and the three-dimensional images of FE-SEM revealed that the prepared nanostructures have high regularity, with an average length of 233.3 nm and a diameter of 68.14 nm.The presence of copper, zinc, and oxygen was detected using EDS, indicating that the prepared form (Cu-ZnO) is pure.The IC50 has been determined for skin cancer cells (A375) 520.33 gmL -1 and normal cells (HdFn) 539.3 gmL -1 .Weak Cu-ZnO selectivity due to crystal size was expected, as the shape and crystal size, in addition to the percentage and type of doping, play an important role in increasing Cu-ZnO selectivity, so we recommend Cu-ZnO nanoparticles.Smaller sizes to increase surface area in scientific research to find an anti-skin cancer drug, although its toxicity is low on normal cells due to the weak response to this type of cell, while Zinc ; Nanoparticle ; Copper ; Doping ; Zinc compounds Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Cancer Research and Treatment