jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Paul‐Alexis Pavard | Eva Pugliese | Damien Coutancier | V. Albin | Nicolas Casaretto | Sophie Bourcier | Virginie Lair | Armelle Ringuedé | Audrey Auffrant | Nathanaëlle Schneider
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Relationship between molecular structures and thermogravimetric properties of gallium–amidinate based compounds The ability to predict the thermal properties of molecular compounds is essential for their successful integration into vapor-phase processes such as atomic layer deposition (ALD) and chemical vapor deposition (CVD), as well as in catalysis and materials synthesis. In this work, we present a systematic study of 24 gallium amidinate complexes, designed to explore the relationship between molecular structure and thermal behavior. The series encompasses a range of structural variations: different ligand substituents, molecular symmetry, and co-ligands. Structural characterization, including in some cases single-crystal X-ray diffraction, was combined with detailed thermal analysis using thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) under both atmospheric and reduced pressure conditions. The results reveal clear correlations between thermal properties and ligand architecture, with features such as alkyl chain type, methyl group presence, and overall symmetry playing key roles in determining volatility and stability. Importantly, both symmetric and dissymmetric complexes were found to possess the desired thermal characteristics for vapor-phase deposition processes. Beyond offering valuable design principles for gallium precursors, the dataset generated herein provides a foundation for improving predictive models-empirical and AI-driven alike-towards the rational development of next-generation functional molecular compounds. Thermogravimetric analysis ; Chemical vapor deposition ; Atomic layer deposition ; Gallium ; Deposition (geology) ; Vapor phase ; Layer (electronics) ; Chemistry ; Phase (matter) ; Materials science ; Chemical engineering ; Thermal ; Nanotechnology ; Inorganic chemistry ; Organic chemistry ; Thermodynamics ; Geology Thermal and Kinetic Analysis ; Energetic Materials and Combustion ; Chemical Thermodynamics and Molecular Structure
Authors: Hyeongjoon Kim | Sehun Oh | Sihyeon An | Jaewon Kim | Taehoon Kim | Seohyun Jeong | Onurcan Kaya | Thomas Galvani | Stephan Roche | Judy Cha | Manish Chhowalla | Hyeon Suk Shin | Hyeon-Jin Shin
Source: Apollo (University of Cambridge) (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Future interconnect materials for highly integrated semiconductor devices Interconnection ; Copper interconnect ; Integrated circuit ; Boron nitride ; Semiconductor ; Semiconductor device ; Energy consumption 2D Materials and Applications ; Graphene research and applications ; Ferroelectric and Negative Capacitance Devices
Authors: Salah Abdul Mahdi Khudair
Source: Annales de Chimie Science des Matériaux (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Harmful Gas Molecule Detection Using Lithium Doped Graphene: Theoretical Analysis of Adsorption and Gas-Sensing Properties In the present paper, the energetic, structural, geometric, and electronic characteristics of graphene (Gr) were examined with the use of first-principles density functional theory (DFT) methods in relation to adsorption of CO, CO2, NH3, SO2, and N2 molecules and to lithium (Li) contamination.They substituted a single carbon (C) atom with a Li atom, creating an energy gap (Eg) of 0.08 eV.We calculated a range of Eg values by using different doping and adsorption techniques with Li.The highest value we obtained was 0.80 eV.The results indicate that CO, NH3, and SO2 molecules undergo physical adsorption onto the surface of Li-doped graphene (Li-Gr), with adsorption energy (Ead) values of -0.31, 0.56, and 0.93 eV, respectively.On the other hand, CO2 and N2 molecules are chemically bonded to the surface of Li-Gr, with Ead values of -2.44 and -1.08 eV, respectively.In contrast, CO2 and N2 molecules are chemisorbed on the Li-Gr surface, with Ead values of -2.44 and -1.08 eV, respectively.The results of our calculations indicate that Li-Gr may be a suitable sensor for CO, NH3, and SO2 molecules.Using the DFT approach, we determined the optimal and stable electronic configurations of Li-Gr. Adsorption ; Molecule ; Lithium (medication) ; Doping Graphene research and applications ; Gas Sensing Nanomaterials and Sensors ; 2D Materials and Applications
Authors: Wahyu Widanarto | Dedi Setiawan | Mukhtar Effendi | Wahyu Tri Cahyanto | Retno Supriyanti | Muhammad Syaiful Aliim | Dina Rahmawati | Candra Kurniawan
Source: Eastern-European Journal of Enterprise Technologies (article, 2025-06-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Identifying the influence of solvothermal processing on the structural and electrochemical properties of graphene-like materials for supercapacitor applications The object of this study is a graphene-like material synthesized from coconut shell biomass via a solvothermal process using ethylene glycol (98%) as the dispersing medium. Were examined are exfoliated carbon nanosheets intended for use as electrode materials in supercapacitors. The research addresses the problem of improving biomass-derived carbon materials' structural quality and electrochemical performance for energy storage. The solvothermal process was applied at varying ethylene glycol concentrations (1, 3, and 5 mg/ml), and the synthesized samples were compared with an untreated control. The results show that the sample treated with 3 mg/ml (SL-2) exhibited the most favorable characteristics, including reduced interlayer spacing (0.39 nm), formation of thin nanosheets, and decreased oxygen-containing functional groups, as evidenced by TEM, FTIR, and EDS analyses. These structural improvements are attributed to the combined effects of thermal energy and solvent-assisted exfoliation, which facilitated partial deoxygenation and reordering of carbon layers. BET analysis revealed a high specific surface area of 872.886 m2/g, contributing to enhanced ion accessibility. Electrochemical measurements demonstrated a specific capacitance of 31.50 F/g for SL-2, significantly higher than the untreated sample (6.32 F/g), along with lower internal resistance (1.87 Ω) and prolonged charge-discharge time (39.90 s), indicating improved ion transport and conductivity. These results highlight the potential of this sustainable and tunable method for producing cost-effective, eco-friendly supercapacitor electrodes Supercapacitor ; Graphene ; Materials science ; Electrochemistry ; Nanotechnology ; Solvothermal synthesis ; Chemical engineering ; Chemistry ; Electrode ; Engineering ; Physical chemistry Supercapacitor Materials and Fabrication ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Jiacheng Wang | Nianqiang Wu | Peng Bai
Source: ChemRxiv (preprint, 2025-06-29)
Field: Materials Science — Materials Chemistry

Computational Investigation of the Effect of Nitrogen Dopants and Oxygen Vacancies on the Energetics of Lithium Lanthanum Titanates Doping is a powerful strategy for improving the ionic conductivity of ceramic-type solid-state ion conductors. Compared to cation doping, anion doping is much less studied but has been shown to improve Li-ion transport in perovskite lithium lanthanum titanates (LLTOs). In this work, the structure and energetics of nitrogen-doped LLTOs were studied using first-principles density-functional theory calculations. The calculations found high energy cost for nitrogen doping, which decreases with the introduction of oxygen vacancies or with the formation of nitrogen-nitrogen and nitrogen-oxygen dimers. Dimer formation reflects potentially significant structural distortions. Six machine-learning models, including four descriptor-based models (multiple linear regression, random forest, support-vector machine, and XGBoost) and two graph-based neural network models (CGCNN and MEGNet), were evaluated for predicting the energy of both unoptimized and DFT-optimized LLTO structures. XGBoost and MEGNet were found to be the best-performing models from the two categories, both exhibiting correlation coefficients larger than 0.99. SHAP analysis shows that oxygen vacancies prefer to form near La3+ ions, while close proximity of Li+ and vacancies have a destabilizing effect. The latter suggests that thermodynamically Li+ may be repelled from the oxygen-vacancy centers and thus unable to directly benefit from the potential advantages of vacancies for Li+ ion transport. Lanthanum ; Lithium (medication) ; Energetics ; Oxygen ; Dopant ; Nitrogen ; Inorganic chemistry ; Materials science ; Chemistry ; Doping ; Physics ; Thermodynamics ; Organic chemistry ; Optoelectronics Thermal and Kinetic Analysis ; Catalysis and Oxidation Reactions
Authors: Darik A. Rosser | Kevin C. Leonard
Source: ChemRxiv (preprint, 2025-01-14)
Field: Chemistry — Electrochemistry

High-Speed Cyclic Voltammetry Regressions Using Machine Learning The ability to rapidly regress the kinetic parameters from cyclic voltammograms is important for many laboratory automation endeavors. Inspired by how expert electrochemists can rapidly interpret cyclic voltammograms simply by their shape, here we show that convolutional neural networks (similar to those used in handwriting analysis) can successfully regress both the kinetic rate constant and transfer coefficient of cyclic voltammetry data. This type of machine learning models obtained 93.6% five fold cross validation accuracy, and could obtain both the kinetic rate constant and transfer coefficient in a few milliseconds. This is in comparison to over 3000 seconds using an optimization protocol with finite elemental analysis to regress the kinetic parameters via solving the governing differential equations. This advancement will be very useful for many electrochemical applications where high-throughput experimentation is necessary. Cyclic voltammetry ; Kinetic energy ; Computer science ; Reaction rate constant ; Constant (computer programming) ; Automation ; Throughput ; Convolutional neural network ; Electrochemistry ; Biological system ; Algorithm ; Artificial intelligence ; Chemistry ; Physical chemistry ; Electrode ; Physics ; Engineering ; Mechanical engineering Electrochemical Analysis and Applications ; Advanced Chemical Sensor Technologies ; Machine Learning in Materials Science
Authors: Mohammed R. Saeed | Saif H. Abdulwahid | Tara Afra | Mohsen Ferchichi | Mir Hamid Rezaei
Source: Scientific Reports (article, 2025-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design and optimization of a polarization-insensitive Ti/TiO2 metamaterial absorber using particle swarm optimization for broadband solar–thermal applications In this paper, a polarization-insensitive and ultra-broadband metamaterial absorber composed of titanium (Ti) and titanium dioxide (TiO<sub>2</sub>) resonators is proposed. The multilayer architecture integrates three square resonators and one disk resonator, which are optimized to maximize absorption across the 0.25-4 μm spectral range. Particle swarm optimization (PSO) yields an average absorption of 98.99% and a bandwidth of 3533 nm (467-4000 nm). The structure maintains absorption above 80% for transverse magnetic (TM) polarization and above 90% for transverse electric (TE) polarization for wavelengths above 600 nm, even at incidence angles up to 60°. Under the Air Mass 1.5 Global spectrum (AM 1.5G) solar spectrum, the device achieves a solar absorption efficiency of 98.17% and a thermal emission efficiency of 99.26% at 1800 K. This performance is a result of the combined effects of surface plasmon polaritons, magnetic plasmons, and localized surface plasmon resonances. The absorber further demonstrates robustness against structural variations, maintaining over 90% absorption across the wavelength range of 250-4919 nm (BW = 4669 nm). The designed absorber exhibits a compact electrical size, with a total thickness of approximately 0.2λ and periodicity of 0.1λ, calculated at the longest operating wavelength (4 μm), confirming its subwavelength characteristics and suitability for planar integration. In comparison to existing Ti-based absorbers, this design provides both the broadest operational bandwidth and the highest efficiency, indicating strong potential for solar energy harvesting applications. Metamaterial ; Resonator ; Wavelength ; Metamaterial absorber ; Broadband ; Surface plasmon ; Absorption (acoustics) ; Polarization (electrochemistry) Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Solar-Powered Water Purification Methods
Source: International Journal of Corrosion and Scale Inhibition (article, 2025-09-27)
Field: Materials Science — Materials Chemistry

Synthesis, electrochemical evaluation, and theoretical analysis of novel benzimidazole derivatives as efficient corrosion inhibitors for mild steel in acidic media This study includes the development and examination of two compounds derived from benzimidazole: 1-(cyclopent-1-en-1-yl)-3-methyl-1H-benzimidazol-2(3H)-one (known as P1) and 1-(cyclohex-1-en-1-y)-3-methyl-1H-benzimidazol-2(3H)-one, also known as P2.These molecules were used to test their effectiveness in defending mild steel against a 1 M hydrochloric acid solution.Electrochemical studies, particularly EIS and PDP, revealed significant inhibitory efficiencies, reaching 99.1% for P1 and 98.9% for P2 at 298 K and a concentration of 10 -4 M. The effect of temperature on inhibition efficiency showed a slight decrease with increasing temperature, suggesting a combination of adsorption processes.Analysis of adsorption phenomena indicated that the inhibitors primarily adsorb via chemical adsorption (chemisorption) and follow the Langmuir isotherm model.Additionally, the thermodynamic parameters confirmed that the adsorption process is spontaneous and energetically favorable.Theoretical investigations based on DFT, Monte Carlo and molecular dynamics simulations, accompanied by scanning electron microscopy observations, led to the identification of the fundamental electronic properties and predominant interaction regions on the metal.Observations at the surface attested to the formation of a protective coating on the steel, with a superior efficiency noted for P1.This combined method, combining numerical modeling and experimental validation, highlights the potential of these compounds as effective and durable corrosion inhibitors in acidic environments. Benzimidazole ; Corrosion ; Electrochemistry ; Corrosion inhibitor Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Inorganic and Organometallic Chemistry
Authors: Fei Li | Guojun Zhang | Yanchun Zhou | Xinghong Zhang
Source: Journal of Advanced Ceramics (article, 2025-12-12)
Field: Materials Science — Ceramics and Composites

Expanding the members of ultra-high temperature ceramics and their maximum service temperature exceeding 3000 °C Aerodynamic heating, oxidation, ablation, and high dynamic pressure represent the extreme environments that aerospace vehicles must withstand during high-Mach atmospheric or trans-atmospheric flight. The temperature of critical components on the vehicles can reach 3000 °C or higher. Such extreme environment imposes stringent requirements on thermal protection materials, such as ultra-high temperature ceramics (UHTCs) and their composites. It has come to light that the formation of a dense oxide scale with low oxygen permeability is crucial for ensuring the ablation resistance of UHTCs. As such, searching for oxides with melting points exceeding 3000 °C is one of the emerging directions. This perspective aims to briefly review the development of UHTCs and their composites over the past few decades. In addition, promising directions are proposed to meet the extreme environments. Concurrently, the assistance of multiscale modeling techniques to accelerate the development and application of UHTCs and their composites is emphasized. Aerospace ; Ceramic ; Structural material ; Service life ; Oxide ; Thermal ; Melting temperature ; Scale (ratio) Advanced ceramic materials synthesis ; High-Temperature Coating Behaviors ; Gas Dynamics and Kinetic Theory
Authors: Ismail Muhammad | Hamisu Ibrahim | M. S. Sallau | Zaharaddeen N. Garba | Sule Erten‐Ela
Source: Scientific Research Communications (article, 2025-01-31)
Field: Chemistry — Organic Chemistry

Novel Fullerene-Based Dyes for Solar Cells Applications: Insights from Density Functional Theory and Time Dependent Density Functional Theory Investigations Fullerene-based organic dyes hold significant promise for advancingsolar cell technologies due to their exceptional optoelectronic properties. This study investigates two novel fullerene-based dyes, Fullerene Dye 1 and Fullerene Dye 2 (FD1 and FD2), using Density Functional Theory (DFT)and Time-Dependent Density Functional Theory(TD-DFT)to evaluate their potential for solar cell applications. The electronic properties, including the Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), and HOMO-LUMO (H-L) energy gaps, were analyzed using the B3LYP functional with a 6-31G basis set, incorporating solvation effects with dichloromethane (DCM) in the Polarizable Continuum Model (PCM). FD1 exhibited a HOMO of -5.123 eV, a LUMO of -3.458 eV, and an H-L gap of 1.665 eV, while FD2 showed a slightly larger gap of 1.807 eV with a HOMO of -5.261 eV and a LUMO of -3.454 eV. Time-dependent DFT analysis revealed maximum absorption wavelengths (𝜆max) of 997.10 nm and 995.16 nm for FD1 and FD2, respectively, with corresponding oscillator strengths of 0.0075 and 0.0048. The light-harvesting efficiencies, LHEs of FD1 and FD2 were 0.018 and 0.012, respectively. Both dyes demonstrated favorable reorganization energy, 𝜆=0.15eV, driving force for charge injection, Δ𝐺inj= 0.542eV for FD1 and 0.546 eV for FD2, and low driving force for charge recombination (Δ𝐺CR), indicating strong potential for efficient charge separation. These findings provide valuable insights into the electronic, optical, and charge transfer properties of fullerene-based dyes, with FD1 exhibiting a more balanced performance. The study highlights the potential of these dyes for enhancing the efficiencies of organic, dye-sensitized solar cells (DSSCs) and provides a foundation for future experimental validation and optimization. Density functional theory ; Time-dependent density functional theory ; Fullerene ; Functional theory ; Materials science ; Nanotechnology ; Chemistry ; Computational chemistry ; Organic chemistry Fullerene Chemistry and Applications ; Quantum Dots Synthesis And Properties ; Organic Electronics and Photovoltaics
Authors: Zichun Zhou | Xiang Zhang | Ming Chen | Yi‐Yang Sun
Source: Journal of Inorganic Materials (article, 2025-04-27)
Field: Materials Science — Materials Chemistry

Database of Eu <sup>2+</sup> and Ce <sup>3+</sup> Doped Phosphors for Development of Violet-light Excited White LEDs Commercial phosphor-converted white LEDs (pc-WLEDs) face two inherent limitations, namely, blue light hazard and low color rendering index, due to the use of blue LEDs as excitation source.To address these challenges, violet LEDs are proposed as an alternative solution.Currently, phosphors that can be efficiently excited by violet light (with wavelength from 400 to 420 nm) remain under development.In this study, we utilize large language models to construct a comprehensive database of Eu 2+ and Ce 3+ doped phosphors for discovering novel violet-excited phosphors.A total of 822 phosphor data entries, including elemental compositions, crystal structures, and excitation/emission wavelengths, are extracted and validated from 9,551 research papers.Compared with Ce 3+ doped phosphors, the Eu 2+ are in general more suited for violet-excited phosphors, as well as red-emitting phosphors.In particular, Eu 2+ doped nitrides and sulfides are worth of exploration for violet-excited phosphors.This database is expected to be useful in future development of phosphors for pc-WLEDs based on artificial intelligence methods. Phosphor ; Materials science ; Excited state ; Light-emitting diode ; Doping ; White light ; Database ; Optoelectronics ; Atomic physics ; Physics ; Computer science Luminescence Properties of Advanced Materials
Authors: Salma Alshehri | Mohammad Shariq | Wafa Al-Gethami | Aisha H. Al‐Moubaraki | M. D. Alshahrani | Nouf Alharbi | Hind Saeed Alzahrani | Noha Al-Qasmi
Source: Materials Science-Poland (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Fluorescent yttrium oxide nanoparticles for sensitive detection of vitamin B <sub>12</sub> : Synthesis, characterization, and sensor development Abstract A fluorescent yttrium oxide nanoparticle was successfully synthesized and employed as a fluorometric probe for the detection of vitamin B 12 . The sensing mechanism is based on the interaction between vitamin B 12 and the nanoparticles, enabling sensitive fluorescence measurements. The material was thoroughly characterized using X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy, photoluminescence, high-resolution transmission electron microscopy, Fourier-transform infrared spectroscopy, X-ray photoelectron spectroscopy, and UV-Visible spectroscopy. The strongest fluorescence response was obtained at an excitation wavelength of 230 nm and an emission wavelength of 285 nm. Key parameters, including pH, incubation time, and NaCl concentration, were systematically optimized. The probe demonstrated a linear response in the vitamin B 12 concentration range of 10–100 μM, with a limit of quantification of 55.66 μM and a detection limit of 18.37 μM. Additionally, an red, green, blue color based sensor was developed using the same nanoparticles, which successfully detected vitamin B 12 with high accuracy in human urine samples and acceptable recovery, highlighting its potential for real-world biomedical applications. Fluorescence ; Yttrium ; Detection limit ; Nanoparticle ; Vitamin b ; Linear range ; Vitamin ; Oxide Carbon and Quantum Dots Applications ; Molecular Sensors and Ion Detection ; Sulfur Compounds in Biology
Authors: Yuehai Li | Luocai Yi | Chenyu Li | Chuanming Ma | Qian Wang | Hui Li | Minglong Zhong | Zhenhai Wen | Qingjun Chen
Source: Rare Metals (article, 2025-12-28)
Field: Materials Science — Materials Chemistry

Tunable Ce‐Doping Engineering in TiFe‐Based Alloys for High‐Activation and High‐Durability Hydrogen Storage ABSTRACT TiFe‐based hydrogen storage alloys have garnered significant attention because of their cost‐effectiveness, high hydrogen capacity, and favorable hydrogen absorption/desorption characteristics. However, practical application was limited by activation challenges and sensitivity to environmental poisoning. This study explores a highly effective engineering strategy to overcome these limitations by incorporating excess Ti with tunable Ce doping in TiFe‐based alloys. Such engineered Ti 1‐ x Ce x Fe 0.75 Mn 0.06 Co 0.06 ( x = 0, 0.02, 0.04, 0.06) alloys, by virtue of doping Ce for excess Ti, can significantly improve activation at room temperature while maintaining high hydrogen storage capacity. Notably, the alloy with x = 0.04 achieves a peak hydrogen storage capacity of 1.94 wt% and an effective capacity of 1.85 wt%, highlighting the remarkably enhanced storage potential. We additionally verify Ce doping can effectively improve its cyclic durability for hydrogen storage, reducing capacity attenuation from 14.21% to 2.06%. The residual hydrogen storage capacity—a key factor for efficient desorption—decreased from 0.172 wt% to as low as 0.036 wt%, indicating enhanced desorption efficiency. Furthermore, this study reveals a gradual shift in the activation mechanism—from an initial reliance on excess Ti to a Ce‐driven process—marking a transformative step in alloy design for reliable hydrogen storage applications. Hydrogen storage ; Hydrogen ; Durability ; Alloy ; Doping ; Cryo-adsorption Hydrogen Storage and Materials ; Metalloenzymes and iron-sulfur proteins ; Electrocatalysts for Energy Conversion