jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ágnes Kovács | Krisztián Papp | József Prechl | Tamás Pfeil
Source: Frontiers in Immunology (article, 2025-12-12)
Field: Chemistry — Physical and Theoretical Chemistry

Application of the Richards function to serum antibody titration Conventional approaches to the titration of serum antibody binding use mid-point or end-point titers that are in a relative space and are therefore difficult to standardize. Here we propose the use of the thermodynamic titer, which, under appropriate measurement conditions, is a universal measure of the thermodynamic activity of serum antibodies. We show that the interpretation of the generalized logistic function as applied to biochemical binding events is possible using analogies to relative and absolute growth rates and size, which applies to the products of the reaction. Such deeper interpretation reveals the biological meaning of the asymmetry parameter of the function as a proportionality factor to ideal binding conditions. The use of a universally applicable and thermodynamically meaningful serum antibody titer could improve systematic mapping and understanding of antibody function. Titration ; Titer ; Antibody ; Function (biology) ; Antibody titer ; Interpretation (philosophy) ; Measure (data warehouse) ; Ideal (ethics) thermodynamics and calorimetric analyses ; Monoclonal and Polyclonal Antibodies Research ; Lipid Membrane Structure and Behavior
Authors: Javier Emilio Alfonso Ramos | Carlo Adamo | Éric Brémond | Thijs Stuyver
Source: ChemRxiv (preprint, 2025-06-10)
Field: Materials Science — Materials Chemistry

CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation Here, a new challenging benchmarking dataset for cycloaddition reactions, CYCLO70, is presented and analyzed. CYCL70 has been generated with the specific aim of being representative of the most challenging regions of the chemical reaction space surrounding Diels-Alder, dipolar cycloadditions, and (sigmatropic) rearrangement reactions with the help of an active learning approach. Testing 93 different functionals, spanning from spin-local density approximation to the most recent double-hybrid functionals, we observe that the errors on CYCLO70 are significantly bigger than those on the cycloaddition subset of BH9, the most popular benchmarking dataset for this reaction class. Furthermore, we observe that only one functional, the range-separated hybrid $\omega$B97M-V, reaches the desirable "chemical accuracy" to model barrier heights and reaction energies; among the double hybrids, PBE-QIDH performs best, and among the hybrids, it is M06-2X and r$^2$SCAN50 that exhibit the lowest errors. Lastly, we perform a principal component analysis for the errors across the dataset, and demonstrate not only that the errors across different functional approximations correlate to a significant extent (the first two components explain 98\% of the variance), but we also observe that functionals belonging to the same rung of Jacob's ladder cluster together in the constructed two dimensional plot. Pericyclic reaction ; Thermochemistry ; Benchmarking ; Set (abstract data type) ; Chemistry ; Computer science ; Economics ; Computational chemistry ; Physical chemistry ; Programming language Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure ; Inorganic and Organometallic Chemistry
Authors: Amjad Ali | Ammar A. Ibrahim
Source: Bulletin of the Chemical Society of Ethiopia (article, 2025-10-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical study of some drugs using quantum chemical, molecular docking and statistical analysis for determination of reduction potential Several phenolic compounds are determined via computational calculation methods. Independent factors include HOMO, LUMO, dipole moment (Di), chemical potential (m), hardness (h), zero point energy (Z), Gibbs free energy (G), thermal energy (th), enthalpy energy (H) and electrophilicity (y). Evaluation of experimental reduction potential (Ep) parameters has been done using (AM1) and Hartree-Fock (HF) at various base set methods (HF/STO-3G), (HF/3-21G) and (HF/6-31G). Our approach uses the correlation coefficient values (R) as a criterion for estimating the (EP) parameters. The molecular operating environment (MOE) software was used to parameterize and perform docking simulations for the medicines with the receptor. Eight drugs were theoretically docked with a receptor's anti-inflammatory protein (PDB ID: 7qaj). The calculations give to use the correlation coefficient (0.996) for (HF/6-31G), whereas the stepwise method gave (0.961) for (AM1). While in using docking study, (A8)-complex was a more stable complex for binding. KEY WORDS: Docking, Quantum chemistry, Reduction potential, Statistical analysis, Drugs Bull. Chem. Soc. Ethiop. 2025, 39(11), 2199-2207. DOI: https://dx.doi.org/10.4314/bcse.v39i11.9 Quantum chemical ; Potential energy ; Enthalpy ; Correlation coefficient ; Docking (animal) ; Dipole ; Potential energy surface ; Gibbs free energy ; Quantum Nonlinear Optical Materials Research ; Metal complexes synthesis and properties ; Inorganic and Organometallic Chemistry
Authors: Javier Emilio Alfonso Ramos | Carlo Adamo | Éric Brémond | Thijs Stuyver
Source: ChemRxiv (preprint, 2025-06-06)
Field: Materials Science — Materials Chemistry

CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation Here, a new challenging benchmarking dataset for cycloaddition reactions, CYCLO70, is presented and analyzed. CYCL70 has been generated with the specific aim of being representative of the most challenging regions of the chemical reaction space surrounding Diels-Alder, dipolar cycloadditions, and (sigmatropic) rearrangement reactions with the help of an active learning approach. Testing 93 different functionals, spanning from spin-local density approximation to the most recent double-hybrid functionals, we observe that the errors on CYCLO70 are significantly bigger than those on the cycloaddition subset of BH9, the most popular benchmarking dataset for this reaction class. Furthermore, we observe that only one functional, the range-separated hybrid $\omega$B97M-V, reaches the desirable "chemical accuracy" to model barrier heights and reaction energies; among the double hybrids, PBE-QIDH performs best, and among the hybrids, it is M06-2X and r$^2$SCAN50 that exhibit the lowest errors. Lastly, we perform a principal component analysis for the errors across the dataset, and demonstrate not only that the errors across different functional approximations correlate to a significant extent (the first two components explain 98\% of the variance), but we also observe that functionals belonging to the same rung of Jacob's ladder cluster together in the constructed two dimensional plot. Pericyclic reaction ; Thermochemistry ; Benchmarking ; Kinetics ; Set (abstract data type) ; Chemistry ; Biochemical engineering ; Computer science ; Economics ; Computational chemistry ; Physics ; Engineering ; Physical chemistry ; Programming language Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure ; Inorganic and Organometallic Chemistry
Authors: Khalid A. Mohammed
Source: South African Journal of Chemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

An Investigation of the Synergistic Influence of Surface Pipeline Temperature and Water condensation Rate on top-of-the-line corrosion of X65 steel in a CO2 Vapour environment Wet gases are typically produced and transported through carbon steel pipeline systems. The combination of corrosive gases and transportation conditions creates highly aggressive environments, often leading to recurring incidents of pipeline corrosion failure. This study investigated the corrosion rate on the internal upper surface of the X65 carbon steel pipeline under static conditions, where gas flow is dominated by natural convection. To replicate realistic field conditions, a novel apparatus was designed to measure condensation rates, water droplet lifespan, and top-of-line corrosion (TLC) rates across a wide range of steel surfaces and gas temperatures. Surface morphology was characterized using SEM imaging to evaluate the corrosion morphology and identify the types of corrosion deposits. The findings reveal that when the surface temperature is at or below 30°C, TLC is primarily governed by the water condensation rate and surface temperature. However, at surface temperatures above 30°C, the condensation rate becomes the dominant controlling parameter. In the top of the line (TOL) scenario, the lifetime of the condensed water droplet plays a critical role in determining the corrosion rate. The results further demonstrate that the droplet lifespan affects the formation and precipitation of the FeCO3 film, which in turn influences corrosion behavior. Corrosion ; Condensation ; Water vapor ; Carbon steel ; Precipitation ; Carbon fibers ; Volumetric flow rate ; Wet gas Corrosion Behavior and Inhibition ; Structural Integrity and Reliability Analysis ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: A. Sibirev | Sergey Belyaev | Natalia Resnina | R. Bikbaev
Source: Journal of Engineering and Applied Science (article, 2025-09-23)
Field: Materials Science — Materials Chemistry

Torsional SMA actuator with adjustable parameters of working cycle Abstract The aim of the present paper was a design of the torsional SMA actuator capable of stiffness variation alongside thermally responsive operation within tightly defined upper and lower temperature bounds and a study of the influence of the actuator parameters on the recoverable strain and work output variation during thousand thermal cycles under load conditions mimicking industrial use. A prototype SMA torsional drive was successfully developed, incorporating an induction heater specifically selected for its capability to achieve rapid, localized volumetric heating (&gt; 300 °C/min) for automated thermal cycling with precise temperature control. Current frequency of 210 kHz was selected to ensure uniform sample heating (penetration depth ≈ sample radius) with rapid heating/cooling rates. Angle measurements were conducted via an integrated digital inclinometer. Variable stiffness was implemented by adjusting the mass attached to the lever, thereby enabling tunable mechanical behavior of the drive. Influence of thermal cycling with different cooling/heating rates and temperature ranges on the variation in the actuator parameters (recoverable strain, recovery stress and work output) was investigated. It was shown that the high cooling/heating rates achievable with induction heating exhibited no significant impact on the NiTi SMA drive’s performance compared to low-rate cycles, confirming the viability of this method for industrial use. This finding supports the integration of induction-based systems into drive designs for enhanced operational efficiency. Experimental results confirm that methodologies initially validated under limited cycling conditions can be effectively extended to prolonged thermal cycling (over 1,000 cycles). Confining thermal cycles to incomplete martensitic transformation ranges markedly improved the long-term stability of SMA drive parameters by suppressing degradation mechanisms, thereby preserving functional integrity across extended cycling. Actuator ; SMA* ; Temperature cycling ; Stiffness ; Thermal ; Work (physics) ; Shape-memory alloy ; Control theory (sociology) ; Temperature measurement Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties
Authors: Aykut Turfanda | Alessio Gagliardi
Source: The Journal of Physical Chemistry C (article, 2025-08-14)
Field: Materials Science — Materials Chemistry

Auristor: Self-Learning Edge States from Chirality-Breaking Growth of Graphene Nanoribbons–A Computational Study of Resonant Scattering and Memcapacitive Behavior Neuromorphic computing needs to be revisited with the inclusion of quantum mechanics to improve the logic and memory performance, to lower energy consumption, and to better embrace the stochastic nature of neurons. We study an edge vacancy-defected armchair graphene nanoribbon’s growth one carbon at a time. We reveal its learning and memory characteristics through the resonant scattering effect using computational methods of the tight-binding model, density functional theory, and nonequilibrium Green’s functions. We found a platform that can exhibit learning and memory due to resonant scattering, and it can be used as a probabilistic bit due to the edge spin density difference varying in time. We further relate the memristive character to the memcapacitive behavior of the growth, which will make these systems more promising for low-energy-consumption applications. Chirality (physics) ; Graphene nanoribbons ; Scattering ; Enhanced Data Rates for GSM Evolution ; Graphene ; Materials science ; Condensed matter physics ; Nanotechnology ; Physics ; Quantum mechanics ; Symmetry breaking ; Engineering ; Telecommunications Graphene research and applications ; Advanced Memory and Neural Computing ; Molecular Junctions and Nanostructures
Authors: Jade Laísa Gordilio Zago | Ana Laura Almeida Rodrigues | Sabrina Cândido da Costa | Eduardo Martinelli Franco | Handially dos Santos Vilela | Roberto Braga | Giselle Maria Marchi
Source: Research Square (preprint, 2025-07-21)
Field: Materials Science — Materials Chemistry

Evaluation of physicochemical characteristics of experimental resin infiltrant containing graphene oxide Graphene ; Oxide ; Materials science ; Nanotechnology ; Metallurgy Graphene research and applications ; Polymer Nanocomposite Synthesis and Irradiation ; Synthesis of Tetrazole Derivatives
Authors: Aysun Ergene | Şule Ocak
Source: Bitlis Eren Üniversitesi Fen Bilimleri Dergisi (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Meta-Analysis of Antibacterial Effects of Silver Nanoparticles (AgNPs) Obtained by Green Synthesis Using Centaurea Species The aim of this study was to compare the antibacterial activity of silver nanoparticles (AgNPs) produced by green synthesis method using extracts from Centaurea species by meta-analysis of articles. We collated data from various studies and used a scientific method to evaluate the efficacy of silver nanoparticles produced using Centaurea species. Meta-analysis allows the data to be interpreted in a broader context and in a statistically significant way, enabling a general evaluation of antibacterial efficacy. A total of three studies were used. These studies provided mean values, standard deviations and sample sizes for Escherichia coli and Staphylococcus aureus bacteria. The effect sizes of the studies were calculated using Cohen's d formula. Heterogeneity analysis, which refers to the consistency between studies, was calculated using Cochran's Q and I² statistics. The results were presented using Forest plots, network graphs and scatter analysis. For this meta-analysis study, we used the Python programming language to analyze and visualize the data. Silver nanoparticle ; Centaurea ; Antibacterial activity ; Chemistry ; Nanoparticle ; Nanotechnology ; Materials science ; Botany ; Asteraceae ; Biology ; Bacteria Nanoparticles: synthesis and applications ; Phytochemistry and Bioactivity Studies ; Medicinal Plants and Neuroprotection
Authors: Svitlana Vasyuk | Vladlena Hidranovich | A. S. Korzhova | К. П. Мєдвєдєва | Л. І. Кучеренко | О. О. Портна
Source: ScienceRise Pharmaceutical Science (article, 2025-10-31)
Field: Chemistry — Analytical Chemistry

Spectrophotometric method of quantitative estimation of metformin hydrochloride in tablets In Ukraine, more than one million people suffer from diabetes, and this number increases every year. Metformin is one of the most widely used and most effective hypoglycemic agents for oral administration, available in tablet form with various dosages from multiple manufacturers. In this regard, an important task of modern pharmaceutical analysis is the development of highly accurate, reproducible, accessible, and rapid methods for the quantitative determination of this medicinal product. The aim of the work is to develop a spectrophotometric technique for the quantitative determination of metformin hydrochloride based on the reaction with bromothymol blue in compliance with the SPhU. Material and methods. As reagent and solvent, bromothymol blue «Honeywell Fluka», acetone of AR grade and purified water were used. Analytical equipment: Specord 200 spectrophotometer, ABT-120-5DM and Radwag XA 210.4Y electronic scales, Elmasonic E 60H ultrasonic bath, measuring glassware of A class. Results. A novel, sensitive and simple spectrophotometric method for the quantitative determination of metformin hydrochloride (MFH) in tablets was developed and validated. The proposed method is based on the reaction of the analyte with a sulfophthalein dye, in particular with bromothymol blue, using a mixture of distilled water with acetone (1:50) as a solvent. The final yellow product has a maximum optical density at 404 nm. Regression analysis of the method demonstrated a strong correlation (not less than 0.998) within the concentration range of 5.20–7.80 μg/mL. Intra-laboratory precision confirmed the absence of interference from excipients and proved the reproducibility of the method within the selected concentration range. The purposed method is accurate, precise and sensitive, so that it is valuable for routine quality control of MFH in solid dosage forms Bromothymol blue ; Distilled water ; Analyte ; Acetone ; Dosage form ; Reagent ; Metformin Hydrochloride ; Reproducibility Analytical Methods in Pharmaceuticals ; Scientific Research and Studies ; Medical and Pharmaceutic Studies
Authors: R. P. GOMA | Faith I. Abidang | J. O. Ed-Idoko | Adegboyega O. Tanimowo | O. N. Christiana
Source: Advances in Research (article, 2025-08-19)
Field: Chemistry — Organic Chemistry

Effect of Time on Quantity of Oil Produced from Bagrus bayad (Forskal, 1775): A Study in Processing Efficiency This study investigated the effect of cooking duration on the quantity of oil extracted from Bagrus bayad. A total of eight (8) kilograms of fresh fish were cleaned (beheaded, degutted, fins removed, and thoroughly washed) before processing. The fish was divided into four equal treatments of 2 kg each. Each portion was cooked at a boiling point of 95°C–100°C using charcoal fire. The first treatment was cooked for 30 minutes, the second for 60 minutes, the third for 90 minutes, and the fourth for 120 minutes. Each treatment was replicated twice. Data collected were analysed using one-way ANOVA, and mean differences were separated using LSD at a 95% confidence level (P &lt; 0.05). The highest oil yield (27.00 ml) was recorded at 30 minutes, followed by 23.50 ml at 90 minutes, 21.75 ml at 120 minutes, and the lowest (20.75 ml) at 60 minutes. Residue weight was also highest (635.00 g) at 30 minutes, decreasing progressively with longer cooking times: 620.00 g (60 minutes), 525.00 g (90 minutes), and 450.00 g (120 minutes). Based on these results, the study recommends a cooking time exposure of 30 minutes, as seen from Treatment 1, for use in fish oil extraction as it gave the best results of more pure oil extracted from Bagrus bayad, offering potential benefits for improving processing efficiency and optimising supply chain operations in fish oil production systems. Chemistry ; Environmental science Edible Oils Quality and Analysis
Authors: Mahmud Idris | Yudhi Agussationo | Sandi Yudha Barri Zaqy
Source: Jurnal Inovator (article, 2025-11-28)
Field: Chemistry — Inorganic Chemistry

Design and Construction of an IoT-Based Coconut Milk Processing Machine to Become VCO Virgin Coconut Oil (VCO) is a processed product from coconut flesh in the form of a clear, tasteless liquid with a distinctive coconut aroma. VCO is obtained through processing coconut milk with several methods, namely the gradual cooking method, the oil fishing method, and the fermentation method. Of these three methods, gradual heating is the most commonly used. This process requires a stable heating device to produce quality VCO. Therefore, to maintain the stability of the heating, precise control is required in the gradual heating method. The heating device is designed to streamline the processing process with an IoT-based control system. This VCO processing device is designed with a temperature control system using an NTC sensor with a high accuracy of ±1.5°C to ensure temperature stability during the coconut milk heating process using a dual-core ESP32 microcontroller that has WiFi connectivity features, thus enabling integration into the Internet of Things (IoT) system for remote monitoring. For the heating process, this device is equipped with a 220V 400W heating element controlled by a Solid State Relay (SSR), so that the temperature can be precisely controlled in the range of 60–90°C. Microcontroller ; Coconut oil ; Process (computing) ; Temperature control ; Process control ; Heating element ; Control system Coconut Research and Applications ; Arduino and IoT Applications ; IoT-based Control Systems
Authors: Sirapob Toyting | Christopher Harrison | Š. Michalik | Alexis Lambourne | H.J. Stone
Source: Journal of Magnetism and Magnetic Materials (article, 2025-12-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of cyclic loading on the magnetic properties of FeCo-2V alloy FeCo-2V soft magnetic alloys offer attractive properties for demanding electromagnetic applications. While their magnetic properties are well-characterised under static loading conditions, the evolution of these properties under cyclic mechanical loading, as seen in service, remains insufficiently explored. This study examines how fatigue deformation alters the magnetic behaviour of an FeCo-2V alloy. The investigation employed strain-controlled cyclic loading combined with Single Sheet Tester measurements across multiple frequencies. A modified Bertotti loss separation analysis quantified the contributions of hysteresis and eddy current losses to total core loss. Experimental results demonstrated an increase in coercivity, and significant core loss increase during early-stage fatigue, followed by more gradual changes at higher cycle counts. The abrupt initial property changes correlate with rapid dislocation accumulation, while subsequent stabilisation reflects saturated defect densities. Notably, hysteresis losses dominated the degradation, while eddy current losses remained stable throughout cycling. These findings establish clear relationships between cyclic loading and magnetic properties in FeCo-2V and may serve as the basis for non-destructive fatigue assessment through magnetic measurements. • In situ synchrotron X-ray diffraction, EBSD and DIC were used to investigate Lüders bands in FeCo-2V. • Lüders band propagation was characterised through strain maps and peak broadening patterns. • EBSD-KAM analysis revealed dislocation accumulation in band-affected regions. • Williamson–Hall analysis quantified rising inhomogeneous strain with macrostrain. Eddy current ; Hysteresis ; Core (optical fiber) ; Alloy ; Magnetic hysteresis ; Deformation (meteorology) ; Dislocation Magnetic Properties and Applications ; Microstructure and Mechanical Properties of Steels ; Metallic Glasses and Amorphous Alloys