jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rayan Basheer Mahmod
Source: New Materials Compounds and Applications (article, 2025-04-09)
Field: Chemistry — Organic Chemistry

COMPARATIVE STUDY OF IONIZATION CONSTANTS AND STRUCTURAL PROPERTIES OF OXIDATIVE AND PHENOLIC ACIDS USING AM1 AND DFT METHODS A theoretical study of the ionization constant (Ka) of ten oximic and phenolic acids derived from aromatic and aliphatic compounds was conducted. The factors influencing the ionization constant were investigated using two quantum mechanical methods: semi-empirical calculations (Austin AM1) and ab initio calculations (DFT), both implemented in ChemOffice 2018. AM1 and DFT are valuable tools for calculating physical properties of oximic and phenolic acids. The validity of these methods was assessed by comparing the theoretically calculated variables. These variables (quantities susceptible to change within a mathematical context) were analyzed to determine which method provided more accurate results and to establish relationships between them. The calculated ionization constants were then correlated with experimental values through simple and multiple statistical analysis. The strong correlations obtained, indicated by high R2 values, validated the theoretical approach. Multiple statistical analysis revealed that the most influential variables for the ionization constant are the Highest Occupied Molecular Orbital (HOMO) energy, the Mulliken charge on the nitrogen atom at position 2 (MC-N2) and van der Waals interactions (Bend VDW). Other variables were excluded due to negligible or zero coefficients. These selected variables were used to establish a predictive relationship. The correlation coefficients obtained were 0.9902 for AM1 and 0.7306 for DFT. Comparison with experimental values demonstrated that the AM1 results closely matched the experimental data. Computational chemistry ; Ionization ; Ionization energy ; Oxidative phosphorylation ; Chemistry ; Organic chemistry ; Biochemistry ; Ion Inorganic and Organometallic Chemistry ; Analytical chemistry methods development ; Analytical Chemistry and Chromatography
Authors: Anna Michaely | Elias C. J. Gießelmann | Guido Kickelbick
Source: Preprints.org (preprint, 2025-04-15)
Field: Chemistry — Inorganic Chemistry

Mechanochemical Defect Engineering of Nb&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;5&lt;/sub&gt;: Influence of LiBH&lt;sub&gt;4&lt;/sub&gt; and NaBH&lt;sub&gt;4&lt;/sub&gt; Reduction on Structure and Photocatalysis Partial reduction of transition metal oxides via defect engineering is a promising strategy to enhance their electronic and photocatalytic properties. In this study, we systematically explore the mechanochemical reduction of Nb2O5 using LiBH4 and NaBH4 as reducing agents. Electron paramagnetic resonance (EPR) spectroscopy confirms a successful partial reduction of the oxide, as seen by the presence of unpaired electrons. Interestingly, larger hydride concentrations do not necessarily enable a higher degree of reduction as large amounts of the boron hydrides act as a buffer material and thus hinder the effective transfer of mechanical energy. Powder X-ray diffraction (PXRD) and 7Li solid-state NMR spectroscopy indicate the intercalation of Li+ into the Nb2O5 lattice. Raman spectroscopy further reveals the increased structural disorder, while optical measurements show a decreased band gap compared to pristine Nb2O5. The partially reduced samples show significantly enhanced photocatalytic performance for methylene blue degradation relative to the unmodified oxides. Materials science ; Chemistry ; Physics Pigment Synthesis and Properties ; Nuclear materials and radiation effects
Authors: Betül Canımkurbey
Source: Bitlis Eren Üniversitesi Fen Bilimleri Dergisi (article, 2025-06-27)
Field: Chemistry — Physical and Theoretical Chemistry

High-Performance MDMO-PPV for Polymer-Based Luminescent Solar Concentrators in Scalable Energy Harvesting Luminescent solar concentrators (LSCs) have emerged as promising devices for enhancing solar energy harvesting by efficiently capturing and directing light onto photovoltaic cells. Among the diverse luminescent materials investigated, conjugated polymers stand out due to their tunable optical properties, solution-processability, and mechanical flexibility. Poly[2-methoxy-5-(3’,7’-dimethyloctyloxy)-1,4-phenylenevinylene] (MDMO-PPV) exhibits a broad absorption spectrum and high photoluminescence quantum yield, exhibited a peak PLQY of 82%, positioning it as a strong candidate to address the limitations of previously studied polymer-based LSCs. Despite its advantageous optoelectronic characteristics, the use of MDMO-PPV in LSCs remains largely underexplored. This study focuses on the fabrication and optical characterization of MDMO-PPV-based LSCs, evaluating their optical efficiency and benchmarking their performance against established polymeric systems. Key challenges in LSC optimization, such as reabsorption losses and limited Stokes shifts, are addressed through potential molecular engineering approaches and photonic design strategies. Optical performance characterization revealed a maximum optical power conversion efficiency of 2.73%, demonstrating significant improvement over previously reported polymer-based LSC systems. By systematically assessing the optical behavior of MDMO-PPV-based LSCs, this work aims to advance the development of high-efficiency, polymer-based LSCs and support their integration into next-generation photovoltaic technologies. The findings are expected to contribute valuable insights into the design of scalable, cost-effective, and efficient luminescent materials for renewable energy applications. Materials science ; Luminescence ; Polymer ; Optoelectronics ; Composite material Photochemistry and Electron Transfer Studies ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Raimundo C. Rabelo‐Neto | Ana Paula da Silva Grangeiro | Rita de Cássia Colman Simões | Muthu Kumaran Gnanamani | Michela Martinelli | Dali Qian | Fábio B. Noronha | Gary Jacobs
Source: ChemCatChem (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

CO <sub>2</sub> Hydrogenation Over K‐Promoted Fe‐Catalysts Derived from Mg–Al–Fe Quintinite‐Like Layered Double Hydroxide Precursor Abstract This work investigates the performance of iron‐based catalysts for CO 2 hydrogenation, whereby the iron‐carbide active phase is derived from a high surface area Mg–Al–Fe quintinite‐like layered double hydroxides precursor. CO 2 temperature‐programmed desorption experiments on calcined and carburized materials demonstrate that K addition increases surface basicity, promoting CO 2 adsorption. CO temperature‐programmed reduction and HR‐TEM/EDS experiments reveal that adding K facilitates CO dissociation, altering the surface carbon/hydrogen pool. Both H 2 ‐TPR and reverse water–gas shift tests at 1 atm show that K addition suppresses H‐transfer. The highest yield of CO and the lowest yield of CH 4 from RWGS occur for the carburized catalyst having a K‐promoter. Adding K improves the product distribution for both Fischer–Tropsch synthesis and CO 2 hydrogenation. For FTS, adding K decreases methane selectivity (from 14% to 4.4%) and increases C 5 + selectivity (from 38% to 51.1%). For CO 2 hydrogenation, adding K decreases CH 4 selectivity from 40%–50% to 19.0% and increases C 5 + selectivity from 0–8% to 37.9%, and the catalyst performs significantly better than a typical precipitated Fe FTS catalyst. At a conversion two times higher than a related CuFe 8 ‐LDO catalyst reported recently, the C 5 + selectivity was ∼4 times higher. The C 5 + selectivity results are also comparable to a recently reported ZnAlFe‐LDH catalyst. Selectivity ; Catalysis ; Yield (engineering) ; Calcination ; Product distribution ; Layered double hydroxides ; Desorption ; Hydroxide Layered Double Hydroxides Synthesis and Applications ; Catalysts for Methane Reforming ; Carbon dioxide utilization in catalysis
Authors: Samanth Kokkiligadda | Surya Kiran Ampasala | Soong Ho Um
Source: Nanoscale Horizons (article, 2025-12-23)
Field: Materials Science — Biomaterials

DNA-based hydrogels: a promising material for future energy storage applications DNA hydrogels have emerged as promising natural biomaterials for next-generation energy storage systems, offering a unique combination of biocompatibility, programmability, tunability, and self-assembly capabilities. Traditionally developed using synthetic DNA strands or DNA origami, efforts are turning toward naturally derived genomic DNA, such as that obtained from salmon sperm, chicken blood, and other biowaste sources, offering a more sustainable and cost-effective route. These hydrogels possess inherent sequence diversity and tunable network structures, making them ideal candidates for enhancing ionic conductivity, mechanical stability, and electrochemical performance in devices like batteries and supercapacitors. This review explores the foundational principles, synthesis strategies, and recent advancements in using DNA hydrogels as components in batteries, supercapacitors, and fuel cells. Compared to traditional materials, DNA hydrogels provide sustainable advantages such as biodegradability, mechanical flexibility, and designable structures that respond to environmental stimuli. While challenges like limited conductivity, stability, and scaling issues remain, ongoing research is addressing these through chemical modifications, hybrid composites, and integration with nanomaterials. Looking ahead, the development of smart, multifunctional DNA hydrogels holds significant potential to transform energy storage technologies and contribute to global sustainability goals. This review highlights key opportunities and calls for interdisciplinary efforts to fully realize the capabilities of DNA hydrogels in future energy systems. Self-healing hydrogels ; Energy storage ; Sustainability ; Efficient energy use ; Synthetic biology ; Sustainable energy ; Energy (signal processing) Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; DNA and Nucleic Acid Chemistry
Authors: Noah Al‐Shamery | Pooi See Lee | Patrick R. Unwin | Kirill Yu. Monakhov
Source: Trends in Chemistry (article, 2025-08-18)
Field: Chemistry — Electrochemistry

Redox-programmed surfaces via scanning electrochemical cell microscopy (SECCM) <h2>Abstract</h2> Redox-programmed surfaces, encoded via localised molecular redox events, offer a transformative route to next-generation information storage and processing. Scanning electrochemical cell microscopy (SECCM) enables precise microdroplet patterning at submicrometer resolution, allowing spatiotemporal control of redox activity and advancing access to molecularly controlled, cognitive computing technologies. Scanning electrochemical microscopy ; Redox ; Electrochemistry ; Microscopy ; Materials science ; Scanning tunneling microscope ; Nanotechnology ; Chemistry ; Scanning ion-conductance microscopy ; Scanning confocal electron microscopy ; Scanning electron microscope ; Electrode ; Inorganic chemistry ; Optics ; Physics ; Composite material Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Conducting polymers and applications
Authors: Robin Y. Engel | Filippo Romeggio | Vivianne K. Ocampo‐Restrepo | Jonathan F. Schouenborg | Emanuel Billeter | Markus Soldemo | David Degerman | Fernando García‐Martínez | Jakob Kibsgaard | Ib Chorkendorff | Jens K. Nørskov | Christian Danvad Damsgaard | Anders Nilsson | Patrick Lömker
Source: ChemRxiv (preprint, 2025-01-16)
Field: Materials Science — Materials Chemistry

Mechanistic Insights into Ni₅Ga₃ Thin Film Catalysts: An Ambient Pressure XPS and DFT Study The intermetallic compound δ-Ni₅Ga₃ has emerged as a promising catalyst for CO2 hydrogenation to methanol, offering low-pressure operation, high selectivity, and enhanced stability compared to conventional Cu/ZnO catalysts. However, the fundamental understanding of its active sites, reaction mechanisms, and deactivation pathways remains incomplete, hindering its further development. In this study, we utilize well-defined δ-Ni₅Ga₃ thin film model catalysts synthesized via magnetron sputtering to investigate these aspects under realistic reaction conditions. Combining in situ ambient pressure X-ray photoelectron spectroscopy (AP-XPS), μ-reactor activity testing, temperature-programmed desorption (TPD), and density functional theory (DFT) calculations, we reveal critical insights into the catalyst’s behavior. Our findings demonstrate: (1) dynamic surface evolution during activation, (2) the presence of key intermediates, such as formate, carboxyl, and methoxy species, which elucidate the methanol production pathway, and (3) catalyst deactivation at elevated temperatures. Notably, the study identifies distinct pathways for methanol synthesis and methanation, with methoxy formation correlating directly with methanol activity. X-ray photoelectron spectroscopy ; Ambient pressure ; Thin film ; Materials science ; Catalysis ; Nickel ; Chemical engineering ; Nanotechnology ; Metallurgy ; Chemistry ; Organic chemistry ; Engineering ; Physics ; Thermodynamics Catalytic Processes in Materials Science ; Semiconductor materials and devices ; ZnO doping and properties
Authors: Rajeeth Kumar R | A.K. Jeevanantham
Source: Engineering Research Express (article, 2025-08-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Evaluating the high-frequency performance of cold-sintered and annealed soft magnetic composites through impedance and potentiodynamic polarization analysis Abstract A novel approach to evaluate the high-frequency performance of Fe-5wt%Al soft magnetic composites using impedance analysis, supported by potentiodynamic polarization, was explored in this research. Fe with 5 wt% Al was formed by the cold-sintering technique under a uniaxial compaction pressure of 20, 25, and 30 Tons. The compacts were annealed at 1000 °C for 1 and 2 h. The surface and soft magnetic analysis of the compacts was done by XRD, FESEM, and VSM. Then the high frequency performance was analysed by impedance and potentiodynamic polarization meter. The C 20 A 1 compact has high particle boundary resistance due to the diffusion of Al at the particle boundary. The Al with high porous oxygen and Fe at the particle boundary developed both Al 86 Fe 14 and Al 2 O 3 . The high resistance of the particle restricted the flow of charges across the particle boundary and records high tangent energy loss in the compact. The loss behaviour occurred due to the restriction to the flow of charge by the current impedance that restricts the flow of eddy current during magnetization and reduces the magnetic loss. So, the C 20 A 1 compact with 174.654 emu g −1 and 27.22 Oe has high tangent loss in impedance analysis. Also, the poor corrosion resistance resulted from low interparticle diffusion. High grain boundary R2 and R3 resistance recorded by circuit fitting shows that the C 20 A 1 is suitable for high-frequency performance. Materials science ; Composite material ; Electrical impedance ; Polarization (electrochemistry) ; Electrical engineering ; Chemistry Electromagnetic wave absorption materials
Authors: Wentao Dong | Lin Chen | Fan Yang | Junliang Chen | Minfeng Tong | Lude Wang
Source: Arabian Journal of Chemistry (article, 2025-11-04)
Field: Materials Science — Biomaterials

Electrochemical monitoring of TMZ derivative release from a novel chitosan-modified polymeric carrier for targeted glioma therapy As the most frequent malignant tumors of the central nervous system, gliomas exhibit poor prognosis due to aggressive progression and treatment resistance, highlighting the urgent need for new therapeutic strategies targeting molecules such as LRP1B and ERBB4, whose dysregulation is closely associated with glioma progression and poor clinical outcomes. In this study, carboxymethyl chitosan (Fru) was functionally modified with 3-aminopropyltrimethoxysilane (APTMS) to establish a vector for the Fru-APTMS coordination polymer (CP1). A Temozolomide (TMZ) analog, compound 1 , was subsequently loaded to form a multifunctional nanodrug delivery system, denoted as Fru-APTMS@CP1@1. Raman and Fourier transform infrared (FT-IR) spectroscopy verified the structural characterization of the composites. Cyclic voltammetry (CV) in a [Fe(CN) 6 ] 3−/4− electrolyte revealed a significantly enhanced peak current of 133 mA, corresponding to a large electrochemically active surface area (EASA) (0.1866 cm 2 ) and excellent electron transfer capability. Furthermore, differential pulse voltammetry (DPV) demonstrated a favorable linear response (R 2 = 0.9894) and a low detection limit (0.02229 μM), indicating high electrochemical sensitivity. In biological evaluation, FRU-APTMS@CP1@1 significantly inhibited glioma cell proliferation by synergistically regulating the expression of LRP1B and ERBB4, suggesting a multitargeted anti-tumor mechanism. Temozolomide ; Glioma ; Cyclic voltammetry ; Differential pulse voltammetry ; Electrochemistry ; Chitosan ; Fourier transform infrared spectroscopy ; Voltammetry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Electron Spin Resonance Studies
Authors: S. Prabhu | M. Arulperumjothi | N. Jose Parvin Praveena | Paul Manuel
Source: Scientific Reports (article, 2025-10-29)
Field: Materials Science — Materials Chemistry

Topological and entropic characterization of nitrogenated holey graphene Nitrogenated holey graphene (NHG), a two-dimensional (2D) carbon nanomaterial, demonstrates exceptional electrical, thermal, and chemical characteristics owing to its inherent porosity and nitrogen doping. This study examines the structural and informational properties of NHG by calculating various degree-based topological indices in conjunction with Shannon entropy metrics. Two unique pore geometries-hexagonal, triangular and parallelogram are represented as molecular graphs. To statistically confirm the descriptors, we conduct regression analysis correlating algebraic structure count, resonance energy, and entropy measurements, revealing robust predictive connections. Our findings indicate that pore geometry markedly affects connection patterns, resulting in unique entropy signatures and structural responses. These insights statistically delineate the complexity of NHG and provide a basis for forecasting structure-property interactions, hence facilitating the rational design of NHG-based nanodevices with customised functionality. Parallelogram ; Graphene ; Entropy (arrow of time) ; Characterization (materials science) ; Connection (principal bundle) ; Porosity ; Structural complexity ; Topology (electrical circuits) Graphene research and applications ; 2D Materials and Applications ; Graph theory and applications
Authors: Nazrin Aghazade
Source: InterConf (article, 2025-11-28)
Field: Materials Science — Materials Chemistry

Nanomaterials in chemical expertise: environmental and toxicological applications The study explores the application of next-generation nanomaterials in the field of chemical expertise, focusing on their role in improving the accuracy, sensitivity, and efficiency of toxicological and environmental analyses. With the rapid development of nanotechnology, materials such as TiO₂, ZnO, graphene oxide, and carbon nanotubes have shown significant potential in detecting, adsorbing, and degrading hazardous chemical compounds. The integration of nanomaterials into modern analytical instruments including GC-MS, LC-MS, and FTIR has expanded the possibilities for forensic and environmental investigations. This research emphasizes innovative analytical approaches that combine nanotechnology with green chemistry principles and AI-based data processing to ensure sustainable, rapid, and precise identification of toxic substances. The study also highlights the ethical and safety considerations associated with the use of nanomaterials in chemical expertise and outlines future directions for developing eco-friendly and smart analytical systems. Nanomaterials ; Hazardous waste ; Carbon nanotube ; Chemical products ; Chemical technology ; Chemical industry ; Identification (biology) Nanoparticles: synthesis and applications ; Analytical chemistry methods development ; Forensic Fingerprint Detection Methods
Authors: Junaid Ahmed | Abdul Rasheed Kaleri | M. Wasim Akhtar | Bilal Zulfiqar | Shabir Ahmad | Javed Iqbal | Rashid Iqbal | Lala Gurbanova | Mehdi Rahimi
Source: BioNanoScience (article, 2025-10-27)
Field: Materials Science — Materials Chemistry

Fungal Nanofabricated Biomaterials Potential for Waste-water Bioremediation and Crop Pathogen Resistance: A Review Crop ; Crop productivity ; Bioremediation ; Population ; Global population ; Biofertilizer ; Penicillium ; Trichoderma ; Agriculture Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanotechnology research and applications
Authors: Ryan Spangler | Jennifer A. Shusterman | Anton V. Ievlev | Patrick E. Hopkins | Joshua D. Caldwell | Jon-Paul Maria
Source: ArXiv.org (preprint, 2025-12-15)
Field: Materials Science — Materials Chemistry

Rapid synthesis of dual-element isotope-enriched alpha-MoO3 crystals by reactive vapor transport In this work, we develop a rapid reactive vapor transport technique to efficiently utilize limited isotopically pure precursors, particularly gaseous 18O2, and synthesize mm-scale, high-quality crystals within few-minute growth durations. We unlock this capability by using metallic molybdenum precursors with high source temperatures (900 C) and total pressures (1 atm) to maximize precursor efficiency and yield. Subsequently, we grow MoO3 single crystals with high and uniform enrichment levels of 98Mo and 18O isotopes in several different permutations. As probed by Raman spectroscopy, modest and significant phonon energy redshifts occur following 98Mo and 18O enrichment, respectively. By demonstrating control over both molybdenum and oxygen isotopic fractions, we establish a powerful tool to advance nanophotonics and thermal management goals using MoO3. This work is motivated by the possibility to enhance and engineer lattice vibrational mode phenomena including thermal conduction and hyperbolic phonon polariton (HPhP) dispersion, with particular interest in comparing the effects of light and heavy element enrichment. Raman spectroscopy ; Molybdenum ; Thermal conduction ; Phonon ; Thermal ; Infrared ; Metal ; Work (physics) ; Chemical vapor deposition Thermal Expansion and Ionic Conductivity ; Thermal properties of materials ; Transition Metal Oxide Nanomaterials