jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aleksandra Naumoska | Slobotka Aleksovska
Source: Chemia Naissensis (article, 2025-12-01)
Field: Chemistry — Physical and Theoretical Chemistry

Improvement of students’ achievements in organic stereochemistry by active learning using information and communication technologies Stereochemistry remains a challenging topic for undergraduate chemistry students, often leading to misconceptions and learning difficulties. To improve students' understanding, traditional teaching methods should be complemented by innovative strategies such as interactive learning tools, digital resources, and hands-on activities. This study aimed to identify the main difficulties students face when learning stereochemistry and to evaluate the effectiveness of different pedagogical interventions. A pre-test assessing key stereochemistry concepts was administered to 24 second-year students at the Institute of Chemistry, Faculty of Science and Mathematics in Skopje, Republic of Macedonia. The results revealed significant challenges, particularly in identifying chiral centers, determining R/S configurations, recognizing meso compounds, and understanding E/Z isomerism. Students also struggled with the spatial representation of molecules and applying stereochemical rules to structural representations. Targeted teaching activities, including web-based tutorials, physical molecule models, and the HyperChem Professional computer program, were introduced to address there difficulties. A post-test was then conducted to measure learning gains. Statistical analysis using a pairedsamples t-test indicated a significant improvement in students' stereochemical knowledge (p &lt; 0.001), with an average increase of 30.95% in test scores. These findings demonstrate the effectiveness of interactive and hands-on approaches and underscore the value of multifaceted teaching strategies that integrate digital tools, laboratory activities, and visualization techniques to reinforce student learning and bridge the gap between theoretical and practical aspects of stereochemistry. Bridge (graph theory) ; Representation (politics) ; Visualization ; Active learning (machine learning) ; Key (lock) ; Measure (data warehouse) ; Face (sociological concept) ; Digital learning ; Educational technology Various Chemistry Research Topics ; Science Education and Pedagogy ; History and advancements in chemistry
Authors: Xabier Rodríguez‐Martínez | Angus Hawkey | Kevin Bohnet | Sebastian Lindenthal | Jana Zaumseil
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Composites of isotropic and aligned semiconducting single-walled carbon nanotubes with conjugated polymers for air-processed thermoelectrics Carbon-based thermoelectric composites are printed and subsequently aligned by hot rubbing. Aqueous p-doping in air via the proton-coupled electron transfer method yields stable power factors in inert atmosphere for a period of at least 60 hours. Carbon nanotube ; Materials science ; Conjugated system ; Polymer ; Composite material ; Isotropy ; Thermoelectric materials ; Nanotechnology ; Carbon fibers ; Optics ; Composite number ; Physics Carbon Nanotubes in Composites ; Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: Miklós Csizmadia | Tamás Horváth | Tamás Orosz
Source: Electronics (article, 2025-05-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Development of Magnetic Hysteresis Loop Measurement System for Characterization of 3D-Printed Magnetic Cores Today, numerous advanced options exist for analyzing and measuring magnetic hysteresis loops and core loss across a broad spectrum of applications. Most of these systems are compact and ready to use, fulfilling the measurement and data processing requirements for laminated iron cores according to the standards. However, modeling newly developed materials with complex structures or the high-frequency behavior of iron cores, and the computation of dynamic hysteresis properties’ temperature dependence, are still challenging problems in the field. Moreover, these standardized measurement tools are relatively expensive, and most of them represent a black box that impedes research and further development. This paper presents the development of a cheap and accessible measurement system that is explicitly designed for recording the hysteresis properties of 3D-printed iron cores. The paper presents a comprehensive overview of the design process, components, circuitry, and simulations integral to this project. The paper presents a completed circuit simulation conducted using LTspice and validation of the prototype’s measurement performance. The measurements obtained with the proposed system show good agreement with those of the reference setup, demonstrating its accuracy and practical applicability. Characterization (materials science) ; Hysteresis ; Magnetic hysteresis ; Loop (graph theory) ; 3d printed ; Materials science ; Electrical engineering ; Engineering ; Nanotechnology ; Physics ; Condensed matter physics ; Magnetic field ; Magnetization ; Manufacturing engineering ; Mathematics Magnetic Properties and Applications ; Metallic Glasses and Amorphous Alloys ; Magnetic Properties of Alloys
Authors: Ayaki Sunaga | Tibor Győri | Gábor Czakó | Edit Mátyus
Source: The Journal of Chemical Physics (article, 2025-08-08)
Field: Chemistry — Spectroscopy

Exact quantum dynamics of methanol: Full-dimensional <i>ab initio</i> potential energy surface of spectroscopic quality and variational vibrational states The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotational-torsional-vibrational motions are enabled in this work by the computation of a full-dimensional, ab initio potential energy surface (PES) and numerically exact quantum dynamics. An active-learning approach is used to sample explicitly correlated coupled-cluster electronic energies, and the datapoints are fitted with permutationally invariant polynomials to obtain a spectroscopic-quality PES representation. Variational vibrational energies and corresponding tunneling splittings are computed up to the first overtone of the C-O stretching mode by direct numerical solution of the vibrational Schrödinger equation with optimal internal coordinates and efficient basis and grid truncation techniques. As a result, the computed vibrational band origins finally agree with experiment within 5 cm-1, allowing for the exploration of the large-amplitude quantum mechanical motion and tunneling splittings coupled with the small-amplitude vibrational dynamics. These developments open the route toward simulating rovibrational spectra used to probe methanol in outer space and in precision science laboratories, as well as for probing interactions with external magnetic fields. Overtone ; Ab initio ; Rotational–vibrational spectroscopy ; Physics ; Potential energy surface ; Quantum dynamics ; Ab initio quantum chemistry methods ; Quantum ; Quantum mechanics ; Potential energy ; Molecular physics ; Atomic physics ; Classical mechanics ; Spectral line ; Molecule Spectroscopy and Laser Applications ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Ivan Gryshchenko | Liqiang Jin | Yulia Biriukova | Тетяна Деркач
Source: Orbital - The Electronic Journal of Chemistry (article, 2025-05-11)
Field: Chemistry — Physical and Theoretical Chemistry

Teaching Analytical and Inorganic Chemistry in English as a Foreign Language The article aims to summarise the English teaching experience of the lecturers of the Kyiv National University of Technology and Design in inorganic and analytical chemistry during 2019-2023 for Chinese first-year undergraduate students of the Kyiv College of the Qilu University of Technology (China). About 800 students of different years enrolled in two specialities - biotechnology and chemical technology and engineering - took part in the experiment. Changes in learning were analysed in the context of gradual changes in English language proficiency over the years of intake and changes in the learning environment associated with the COVID-19 pandemic. The preferred learning styles of student groups using the Felder-Soloman method were studied as a function of the years of intake and compared to the profiles of Ukrainian students of similar specialities. Ukrainian students are always characterised by the dominance of one learning profile (90% of respondents), while several profiles are characteristic of Chinese students. At the beginning of the experiment, the programs and teaching methods for 2019/20 were based on multimedia lecture courses at Kyiv University, i.e. they were developed for teaching mono-profile groups. Given several educational preferences among Chinese students, the learning environment affected by COVID-19, and the increased cognitive load when using a foreign language, the original teaching materials became nonoptimal and needed changes. The work results showed that a prospective way for such changes is considering the recommendations of the cognitive load theory and providing better conditions for forming conceptual structures of chemical knowledge. Over the years of intake, with unchanged educational programs, presentation materials have been modernised following the identified problems and preferred students' learning profiles. Linguistics ; Chemistry ; Mathematics education ; Computer science ; Psychology ; Philosophy Various Chemistry Research Topics
Authors: Kirstine Engell Sandager Poulsen | Xavier Zambrana‐Puyalto | Rafael de la Fuente Herrezuelo | Villads Egede Johansen | Søren Raza
Source: ArXiv.org (preprint, 2025-02-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Experimental demonstration of a beam shaping non-imaging metasurface Light emitting diodes have superior performance over most other light sources, but the need for secondary optics to shape their illumination for specific applications yield bulky lighting products. Here, we present an approach to shaping light from incoherent sources, such as light emitting diodes, using non-imaging metasurfaces. We present a theoretical framework and a numerical tool for designing the metasurface phase, and use it to construct a proof-of-principle beam shaping metasurface. We demonstrate the optical performance of the fabricated sample, and perform numerical experiments to investigate the quality of the metasurface design. Our approach bridges the fields of non-imaging optics and metaoptics, and may enable metasurface applications for shaping coherent and incoherent light. Beam (structure) ; Optics ; Physics ; Materials science Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Orbital Angular Momentum in Optics
Authors: Camille Massaad | Harrison Howe | Meize Guo | Tyler Bland
Source: Preprints.org (preprint, 2025-10-02)
Field: Chemistry — Spectroscopy

A Multi-Institution Mixed Methods Analysis of a Novel Acid–Base Mnemonic Algorithm Acid–base analysis is a high-load diagnostic skill that many medical students struggle to master when taught using traditional text-based flowcharts. This multi-institution mixed-methods study evaluated a novel visual mnemonic algorithm that integrated Medimon characters, symbolic imagery, and pop-culture references into the standard acid–base diagnostic framework. First-year medical students (N = 273) at six distributed WWAMI campuses attended an identical lecture on acid–base physiology. Students at five control campuses received the original text-based algorithm, while students at one experimental campus received the Medimon algorithm in addition. Achievement was measured with a unit exam (9 focal items, day 7) and a final exam (4 focal items, day 11). A Differences-in-Differences approach compared performance on focal items versus baseline items across sites. Students at the experimental campus showed no significant advantage on the unit exam (DiD = +1.2%, g = 0.12) but demonstrated a medium-to-large effect on the final exam (DiD = +11.0%, g = 0.85). At the experimental site, 39 students completed the Situational Interest Survey for Multimedia (SIS-M), revealing significantly higher triggered, maintained-feeling, maintained-value, and overall situational interest scores for the Medimon algorithm (all p &amp;amp;lt; .001). Thematic analysis of open-ended responses identified four themes: enhanced clarity, improved memorability, increased engagement, and barriers to interpretation. Collectively, the findings suggest that embedding visual mnemonics and serious-game characters into diagnostic algorithms can enhance learner interest and may improve long-term retention in pre-clinical medical education. Mnemonic ; Situational ethics ; Thematic analysis ; Embedding ; Baseline (sea) ; Unit (ring theory) Analytical Chemistry and Chromatography
Authors: Yoshifumi Amamoto | Yoh-ichi Mototake | Takaaki Ohnishi
Source: Polymer Journal (article, 2025-05-29)
Field: Materials Science — Materials Chemistry

Natural language processing-based topic models for analyzing trends in polymer science Natural polymers ; Polymer science ; Polymer ; Natural (archaeology) ; Computer science ; Natural language processing ; Materials science ; Chemistry ; History ; Organic chemistry ; Archaeology Machine Learning in Materials Science ; Advanced Text Analysis Techniques ; Semantic Web and Ontologies
Authors: Manisha Kumari | Prabha Garg
Source: Journal of Chemical Information and Modeling (article, 2025-09-17)
Field: Materials Science — Materials Chemistry

Enhanced Chemical Reaction Mining through Combined Model Adaptation and Prompt Engineering Extracting structured chemical reaction information from the scientific literature remains challenging due to the complexity of chemical language and diverse reporting formats. This study presents a novel three-stage framework that combines quantized low-rank adaptation fine-tuning, entity self-grounding, and dynamic prompt engineering for enhanced chemical reaction extraction. The approach systematically addresses domain adaptation, accuracy refinement, and task optimization through progressive enhancement stages. Evaluation on 26,785 reaction descriptions demonstrates substantial improvements over existing methods, achieving F<sub>1</sub> scores of 92.62% for reactants, 90.72% for products, 89.64% for solvents, and 88.83% for reagents. Chemical identifier recognition shows strong performance, with IUPAC names achieving 93.88% recall. The framework outperforms specialized systems like ChemRxnBERT (78.7% F<sub>1</sub>) and recent LLM approaches (83.0% F<sub>1</sub>) while requiring significantly less training data compared to domain-adaptive pretraining approaches and computational resources. This methodology establishes an effective framework for chemical reaction information extraction from unstructured text, enabling applications in automated literature mining, synthesis planning, and chemical informatics. Adaptation (eye) ; Identifier ; Information extraction ; Domain (mathematical analysis) ; Chemical process ; Domain adaptation ; Cheminformatics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Text Analysis Techniques
Authors: Yu Wang | Julian Cheng | Fei Fan | Shengjiang Chang
Source: Optics Letters (article, 2025-09-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Robust terahertz polarization analysis based on a unit-scale polarization-multiplexed metasurface In the terahertz band corresponding to molecular vibration-rotation transitions, polarization encodes rich material information, rendering polarization analysis crucial for sensing and imaging. To overcome limitations of existing methods, including reliance on multiple components, susceptibility to non-uniformity, and complex polarization information extraction processes, we propose a new method, to the best of our knowledge, for polarization analysis through a single polarization-multiplexed metasurface. By independently focusing <i>x</i>-, <i>y</i>-, 45-, and left-handed circular polarization into four spots, a linear mapping between the spot intensities and Stokes parameters is established via a calibrated measurement matrix. Leveraging precise Jones matrix engineering and wavelength-scale meta-atom polarization multiplexing, arbitrary polarization states are accurately reconstructed with resilience to illumination non-uniformity. This method holds significant promise for terahertz polarization analysis and imaging applications. Optics ; Terahertz radiation ; Polarization (electrochemistry) ; Multiplexing ; Terahertz spectroscopy and technology ; Physics ; Materials science ; Optoelectronics ; Computer science ; Telecommunications Metamaterials and Metasurfaces Applications ; Terahertz technology and applications ; Plasmonic and Surface Plasmon Research
Authors: Javier Castells‐Gil | Jinjie Zhu | Ioanna Itskou | Emma H. Wolpert | Robert Hunter | Jeremiah P. Tidey | Angus Pedersen | Elisa Solvay | Helen E.J. Tyrrell | Camille Petit | Jesús Barrio
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Impact of N-heterocyclic amine modulators on the structure and thermal conversion of a zeolitic imidazole framework The zeolitic imidazole framework-8 (ZIF-8) is a crystalline porous material that has been widely employed as template to fabricate porous nitrogen-doped carbons with high microporosity <i>via</i> thermal treatment at high temperatures. The properties of the carbon scaffold are influenced by the pore structure and chemical composition of the parent ZIF. However, the narrow pore size distribution and microporous nature from ZIF-8 often results in low mesopore volume, which is crucial for applications such as energy storage and conversion. Here we show that insertion of N-heterocyclic amines can disrupt the structure of ZIF-8 and dramatically impact the chemical composition and pore structure of the nitrogen-doped carbon frameworks obtained after high-temperature pyrolysis. Melamine and 2,4,6-triaminopyrimidine were chosen to modify the ZIF-8 structure owing to their capability to both coordinate metal ions and establish supramolecular interactions. Employing a wide variety of physical characterization techniques we observed that melamine results in the formation of a mixed-phase material comprising ZIF-8, Zn(Ac)<sub>6</sub>(Mel)<sub>2</sub> and crystallized melamine, while 2,4,6-triaminopyrimidine induces the formation of defects, altering the pore structure. Furthermore, the absence of heterocyclic amine in the ZIF-8 synthesis leads to a new crystalline phase, unreported to date. The thermal conversion of the modified ZIFs at 1000 °C leads to nitrogen-doped carbons bearing Zn moieties with increased surface area, mesopore volume and varying degree of defects compared to ZIF-8 derived carbon. This work therefore highlights both the versatility of heterocyclic amines to modify the structure of framework materials as well as their role in tuning pore structure in nitrogen-doped carbons, paving the way to targeted design of high-performance electrodes for energy storage and conversion. Imidazole ; Amine gas treating ; Chemistry ; Combinatorial chemistry ; Thermal ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Thermal and Kinetic Analysis
Authors: Florian Meurer | Florian Kleemiss | Birgit Hischa | Daniel Brüx | Ann-Cathrin Koch | Michael Bodensteiner
Source: Structural Dynamics (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2 A program for serial handling of crystallographic data is presented within Olex2. Especially for small molecule electron and x-ray diffraction, the handling of several datasets of the same structure can be tedious and prone to errors, which can affect comparability. The program SISYPHOS allows for the individual refinement of a starting model against several recorded datasets (in ".hkl" format) with adaptation to changes in the unit cell, wavelength, among other parameters. The program was tested for resonant diffraction (also known as anomalous dispersion), investigations on radiation damage, the benchmarking of different configurations for quantum crystallographic modeling, electron diffraction data, and for testing several datasets from the same measurement using various settings to identify the most suitable dataset. Diffraction ; Benchmarking ; X-ray crystallography ; Electron diffraction ; Unit (ring theory) ; Adaptation (eye) X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Enzyme Structure and Function
Authors: Gerhard Höfer | Lei Wang | Laura Pacoste | Paul Hager | Alexis Fonjallaz | L.J. Williams | Emma Rose Scaletti | Michele Di Palma | Pål Stenmark | Jonathan Worral | Roberto A. Steiner | Hongyi Xu | Xiaodong Zou
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-09-17)
Field: Materials Science — Materials Chemistry

Continuous Serial Electron Diffraction for High Quality Protein Structures Determining macromolecular structures is crucial for understanding biological mechanisms and advancing drug discovery. Three-dimensional electron diffraction (3D ED), also known as microcrystal electron diffraction (MicroED) using continuous sample rotation has emerged as a powful method for solving structures from sub-micrometre-sized crystals. However, the resolution of MicroED data from protein crystals is often limited by radiation damage. Serial electron diffraction (SerialED) overcomes this limitation by merging single-shot diffraction patterns from thousands of crystals, but its widespread use has been hindered by the complexity and scarcity of equipment required for single shot data acquisition. Here, we introduce continuous SerialED (c-SerialED) – a simple, robust and widely accessible protocol. This approach collects diffraction data quickly and efficiently from all crystals within a given area, without prior crystal identification. We show that only using a standard cryo-EM instrument equipped with a simple widely available CMOS detector, c-SerialED greatly reduces radiation damage while improving the data quality. We demonstrate that c-SerialED enables determination of lysozyme structures at atomic resolution (0.83 Å) and improves the data resolution of Dype Type Peroxidase Aa (DTPAa) crystals from 2.5 Å (MicroED) to 1.3 Å. Remarkably, the resulting structures are virtually free of radiation damage. The improved data quality and resolution allow visualization of radiation sensitive chemical features and protein-ligand interactions to state-of-the-art accuracy. By providing a convenient, fast, and damage-minimizing workflow on existing cryo-EM setups, c-SerialED significantly enhances the applicability of electron diffraction in structural biology. We anticipate our protocol will enable a wide range of studies requiring high-quality diffraction data from radiation-sensitive macromolecular crystals. Diffraction ; Electron diffraction ; Electron crystallography ; Protein crystallization ; Resolution (logic) ; Electron backscatter diffraction ; Cryo-electron microscopy ; Reflection high-energy electron diffraction Enzyme Structure and Function ; Advanced Electron Microscopy Techniques and Applications ; Crystallography and Radiation Phenomena
Authors: Jiayu Peng | Chuanyu Liu | Yiwen Luo | Kritarth Dandapat
Source: ChemRxiv (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

Accelerating Multimetallic Catalyst Discovery with Robotics and Agentic AI Bespoke ; Robotics ; Automation ; Workflow ; Applications of artificial intelligence ; Space (punctuation) ; Identification (biology) ; Masking (illustration) Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Modular Robots and Swarm Intelligence