jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Khaled Abdou Ahmed Abdou Elsehsah | Zulkarnain Ahmad Noorden | Norhafezaidi Mat Saman | Noor Azlinda Ahmad | Hasan Mohd Faizal
Source: Scientific Reports (article, 2025-11-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene aerogel for supercapacitors: influence of hydrothermal reduction parameters on electrochemical performance In the present work, a hydrothermal reduction method is used to further enhance and optimize the pristine graphene aerogels (GAs) for supercapacitors. Three key variables (GO concentration, hydrothermal reduction temperature, and time) were optimized through the application of Taguchi design of experiments to the synthesis process. A total of nine experimental runs were conducted and repeated three times to confirm reproducibility. Electrochemical performances of the electrodes were evaluated by cyclic voltammetry (CV), galvanostatic discharge-charge (GCD), and electrochemical impedance spectroscopy (EIS). The optimized sample (5 mg/mL GO at 180 °C for 16 h) was further analyzed using morphological studies, including FIB-FESEM, Raman, XPS, and BET. The as-obtained 3D reduced graphene oxide network exhibited a maximum specific capacitance of 182.33 F/g at the current density of 0.2 A/g, corresponding to an energy density of 6.33 Wh/kg at a power density of 108.5 W/kg in a 6 M KOH electrolyte. This study systematically investigates the influence of hydrothermal reduction parameters on the energy density of graphene aerogel-based supercapacitors and pinpoints the best synthesis conditions. This also highlights the potential of pure GA as an electrode material, indicating opportunities for further enhancement through ongoing research and development. Graphene ; Supercapacitor ; Dielectric spectroscopy ; Hydrothermal circulation ; Cyclic voltammetry ; Electrode ; Capacitance Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Advanced Cellulose Research Studies
Authors: Thomas Hamacher | Florian Platten
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Tailored solution environment for protein crystallization: tuning solubility, nucleation, and growth by urea and salt Urea has recently been shown to modulate protein-protein interactions at sub-denaturing concentrations (M. Madani <i>et al. Soft Matter</i> 2025, <b>21</b>, 1937-1948). Here, we investigate how urea and salt together influence protein crystallization by tuning both thermodynamic and kinetic parameters. Solubility, a key thermodynamic property, is affected differently by the two additives: urea increases lysozyme solubility, while sodium chloride decreases it without inducing a salting-in effect. When solubility is plotted as a function of the second virial coefficient (<i>B</i><sub>2</sub>), the data collapse onto a master curve. From these measurements, we calculate the chemical potential difference (Δ<i>μ</i>) between solution and crystal, generating a Δ<i>μ</i> map across the phase diagram. Crystallization kinetics at selected points were monitored using video microscopy. Salt reduces the induction time and accelerates crystal growth, whereas urea produces the opposite effect. The dependencies of the kinetic parameters on Δ<i>μ</i> are described by classical nucleation theory and a birth-and-spread growth model, respectively. Strikingly, urea enables crystallization at lower supersaturation levels, and at a fixed Δ<i>μ</i>, enhances both nucleation and growth compared to salt alone. Overall, our results reveal how urea and salt independently govern thermodynamic and kinetic factors. We propose that tuning the solution environment through salt and nonspecific additives such as urea provides a general strategy to optimize crystallization conditions for globular proteins. Nucleation ; Solubility ; Crystallization ; Urea ; Salt (chemistry) ; Protein crystallization ; Chemical engineering ; Chemistry ; Crystal growth ; Materials science ; Crystallography ; Organic chemistry Enzyme Structure and Function ; Crystallization and Solubility Studies
Authors: Sourav Mohanto | B.H. Jaswanth Gowda | Umme Hani | Soumya Narayana | Mohammed Gulzar Ahmed | Farhat Fatima | Karthika Paul
Source: Pharmaceuticals (review, 2025-11-11)
Field: Materials Science — Biomaterials

Advancements in Polysaccharide-Based Nanoparticles for the Treatment of Breast Cancer: A Comprehensive Review Breast cancer is a significant global health challenge, with rising incidence rates and substantial morbidity and mortality worldwide. Conventional treatments, while effective, often lead to adverse effects and may not fully eradicate cancer cells, resulting in recurrence and progression of tumors. Addressing these challenges requires innovative treatment strategies. Nanotechnology, particularly polysaccharide-based nanoparticles (NPs), offers a promising approach due to their biocompatibility, tunable properties, and targeted drug delivery capabilities. Polysaccharide NPs, including starch, alginate, hyaluronic acid, and chitosan, possess inherent biocompatibility and can be tailored for specific applications. Furthermore, beyond their inherent biocompatibility, polysaccharide-based NPs shown substantial interest due to their natural abundance, ease of processing, and availability from renewable resources, solidifying their role as a sustainable choice for diverse biomedical applications. By functionalizing their surface with ligands, polysaccharide NPs can target breast cancer cells, enhance therapeutic efficacy while minimizing off-target effects. Moreover, these NPs can modulate biological processes relevant to cancer progression, such as angiogenesis and immune response. This review article provides a concise overview of the pathophysiology of breast cancer and the benefits of polysaccharides in drug delivery. Additionally, it emphasizes the significance of several polysaccharide-based NPs in breast cancer therapy, followed by a detailed discussion on the role of various polysaccharide-based NPs in breast cancer treatment. Breast cancer ; Cancer ; Drug delivery ; Adverse effect ; Targeted drug delivery ; Cancer treatment ; Cancer therapy ; Drug Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Polysaccharides and Plant Cell Walls
Authors: Md. Mizanuzzaman | Mohammad Asaduzzaman Chowdhury | Razu Ahmed | Md. Almostasim Mahmud | Md. Arefin Kowser
Source: Scientific Reports (article, 2025-08-21)
Field: Materials Science — Biomaterials

DFT based investigation of Se doped MgMo6S8-ySey as promising cathode materials for Mg-ion battery application We have studied ab-initio density functional theory (DFT) calculations of the new Chevrel phases, MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub>, which has the potential to be used as unique cathode materials for rechargeable Mg batteries<sub>.</sub> Mechanical, electronic properties and thermophysical parameters including Debye and melting temperature were investigated for the first time. According to our study, the lattice constants increase with the increase of Se content y in MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub>. The mechanical stability of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> compounds has been verified. The dynamic stability of crystal structure of MgMo<sub>6</sub>S<sub>8</sub> was also confirmed by the phonon analysis. The increase of Se content y, increases the stiffness of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub>. Based on the calculated bulk modulus, Young's modulus and shear modulus of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> compounds can be regarded as soft materials. According to electronic band structure investigation all the phases of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> show semiconducting property with indirect bandgap. The density of states (DOS) demonstrates considerable hybridization between S-3p and Mo-4d, Se-4p and Mo-4d, Mg-3s and Mo-4d states resulting in the formation of upper valence band (VB) and bottom conduction band (CB). The estimated redox potential of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> predicts that the increase of Se content y will make the compounds suitable for the cathode material which can lead to a higher overall cell voltage and, consequently, greater energy density. Bulk modulus ; Materials science ; Density functional theory ; Band gap ; Density of states ; Debye model ; Shear modulus ; Lattice constant ; Condensed matter physics ; Computational chemistry ; Chemistry ; Optoelectronics ; Composite material ; Physics Magnesium Alloys: Properties and Applications ; MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research
Authors: Zhijun Hou | Zixuan Ma | Lei Sun | Yingjie Yang | Ziyu Song | Haotian Zhang | Houhong Song | Chuanmin Ding | Xiaofeng Gao | Junwen Wang | Siyu Yao
Source: Advanced Energy and Sustainability Research (article, 2025-01-20)
Field: Materials Science — Materials Chemistry

Optimized Pt–Co/BN Catalysts for Efficient NaBH<sub>4</sub> Hydrolysis The hydrolysis of sodium borohydride is a promising method for generating hydrogen, which can be released under controlled conditions using heterogeneous catalytic systems. Despite significant advancements in catalyst development, no single material meets the requirements for mobile applications. This limitation is primarily due to the suboptimal performance of catalysts in terms of hydrogen production efficiency and stability. To enhance the catalytic performance of sodium borohydride hydrolysis, a boron oxide‐coated Co–Pt/boron nitride (BN) nanocomposite material has been developed, leveraging the oxidative support–metal strong interaction. The results demonstrate that CO 2 oxidation etching of the BN facilitates the migration of boron oxide to the Co–Pt nanoparticles, forming a structurally robust coating layer. This configuration exhibits a strong synergistic effect between Co and Pt, significantly enhancing catalytic hydrogen production efficiency. Furthermore, the boron oxide overlayer effectively stabilizes the catalyst structure by preventing metal component loss and the deposition of sodium borate on the metal surface. The surface BO x also modulates the electronic properties of the bimetallic active sites. Ultimately, the optimal 0.4%Pt–5%Co/BN catalyst achieves a high hydrogen generation rate of 8272 mL·min −1 ·g metal −1 and turnover frequency of 668 min −1 at room temperature while retaining 90.1% of its initial intrinsic activity after ten cycles. Catalysis ; Hydrolysis ; Chemistry ; Materials science ; Chemical engineering ; Nuclear chemistry ; Organic chemistry ; Engineering Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Hybrid Renewable Energy Systems
Authors: Stefano Ippolito | Verónica Montes‐García | Adam G. Kelly | Valentina Girelli Consolaro | Walid Baaziz | María José Cordero‐Ferradás | Arezoo Dianat | Jorge Pérez‐Juste | Isabel Pastoriza‐Santos | Ovidiu Ersen | Gianaurelio Cuniberti | Jonathan N. Coleman | Paolo Samorı́
Source: Advanced Materials (article, 2025-08-16)
Field: Materials Science — Materials Chemistry

Toposelective Functionalization of Solution‐Processed Transition Metal Dichalcogenides with Metal Nanoparticles via Defect Engineering Solution-processed semiconducting transition metal dichalcogenides commonly serve as quintessential 2D substrates and templates to develop hybrid structures with novel and/or enhanced properties and performance. However, the effects and control of their ubiquitous and abundant structural defects are still poorly explored and understood. Here, exploiting their highly reactive and defective edges, an unprecedented strategy is introduced for their toposelective functionalization with noble metal nanoparticles through galvanic displacement. Selectively edge-decorated transition metal dichalcogenides nanosheets are successfully produced with gold, palladium, or platinum nanoparticles, showing tunable loading and size. As proof of concept, the hybrid systems are tested for optical and photothermal sensing, as well as electrocatalysis and electronics, demonstrating their enhanced functionality and broad applicability. These findings pave the way for the versatile production of mixed-dimensional multifunctional materials, achieved by harnessing the defective nature of solution-processed transition metal dichalcogenides via molecular chemistry approaches. Surface modification ; Materials science ; Nanotechnology ; Transition metal ; Nanoparticle ; Metal ; Chemical engineering ; Metallurgy ; Organic chemistry ; Catalysis 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Xin Dong | Madisen Domayer | Gregory A. Hudalla | Carol K. Hall
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Biomaterials

Modulating peptide co-assembly <i>via</i> macromolecular crowding: Recipes for co-assembled structures Peptide-based biomaterials are commonly found in applications such as tissue engineering, wound healing, and drug delivery. Control over the size and morphology of the peptide supramolecular structure remains a challenge. One way to influence peptide assembly is through macromolecular crowding. Here we use discontinuous molecular dynamics simulation combined with the PRIME20 force field to investigate the effect of hydrophobic crowders on the architecture of co-assembled peptide aggregates. The peptide system used in this work is a mixture of oppositely-charged synthetic peptides: "CATCH(6K+)" (KQKFKFKFKQK) and "CATCH(6E-)" (EQEFEFEFEQE). The systems explored contained a mixture of 50 CATCH(6K+) and 50 CATCH (6E-) peptides at peptide concentrations of 5 mM and 20 mM, and crowders with diameters of 10, 20, 40 and 80 Å. Crowders were modeled as spheres with either hard-sphere or square-well/square-shoulder interactions. At low concentrations where CATCH co-assembly typically does not occur, the crowders were effective chaperones to trigger co-assembly. Small hard-sphere crowders promoted formation of multilayer fibrils. Large highly hydrophobic crowders promoted the formation of monolayer β-sheet structures and suppressed the formation of fibril structures. Overall, the simulations demonstrate that the crowder size and crowder-sidechain interaction strength govern the supramolecular architecture of peptide co-assemblies. Macromolecular crowding ; Macromolecule ; Peptide ; Nanotechnology ; Chemistry ; Materials science ; Biophysics ; Biology ; Biochemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Antimicrobial Peptides and Activities
Authors: Turaj Rahmani | Elena Bandini | Stephanie A. Schuster | Lander Iterbeke | Jean‐François Focant | Frédéric Lynen
Source: Journal of Chromatography A (article, 2025-03-14)
Field: Chemistry — Spectroscopy

Combining per-aqueous and chiral reversed phase separation modes towards an enhanced comprehensive 2-dimensional liquid chromatographic based chiral screening platform Chemistry ; Chromatography ; Chromatographic separation ; Aqueous solution ; Chiral stationary phase ; Separation (statistics) ; Chiral derivatizing agent ; Phase (matter) ; Enantiomer ; High-performance liquid chromatography ; Chiral column chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Chromatography in Natural Products
Authors: Sara M. A. Pinto | Sara Lacerda | Jean‐François Morfin | Rafael T. Aroso | Diego Teixeira | Zoltán Garda | Marília Pereira | Carlos F. G. C. Geraldes | Éva Tóth
Source: Comptes Rendus Chimie (article, 2025-01-20)
Field: Materials Science — Materials Chemistry

Towards more efficient, more specific, and safer MRI contrast agents: a Portuguese–French collaborative journey Although complexes of the paramagnetic Gd(III) ion have been used with great success for the past 40 years to enhance image contrast in magnetic resonance imaging (MRI), important challenges such as improving the relaxation efficacy, the specificity, the safety, and the environmental impact of these agents remain in this field. Thanks to a collaborative effort between the Centre of Molecular Biophysics in Orléans, France and the Coimbra Chemistry Centre - Institute of Molecular Sciences in Coimbra, Portugal, there have been important advances in the chemistry of MRI probes. The authors have developed rigid, medium-sized, and bishydrated Gd(III) complexes specifically optimized for high-field applications with successful validation in vivo. For the specific targeting of amyloid peptides implicated in many pathologies such as Alzheimer’s disease and diabetes, they have designed benzothiazole-derivative metal chelates with detection potential in MRI, optical, and nuclear imaging modalities. The authors have gained valuable insights into the aggregation behavior of these complexes in solution and how this affects peptide binding affinity. More recently, manganese porphyrin complexes have been investigated with the objective of visualizing the tissue redox state based on the Mn(II)/Mn(III) redox switch, which can be followed not only in classical 1 H detection but also in 19 F MRI. SAFER ; Contrast (vision) ; Portuguese ; Medicine ; Psychology ; Computer science ; Artificial intelligence ; Computer security ; Philosophy ; Linguistics Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Medical Imaging Techniques and Applications
Authors: Jing Yang | Shipeng Li | Xin Zheng | Zhenwu Chen | Sai Wu | Yajun Pang | Zhehong Shen | Hao Chen
Source: Chemistry - An Asian Journal (review, 2025-04-09)
Field: Materials Science — Materials Chemistry

MXene‐Wood Composites: A Review of Fabrication, Properties, Applications, and Future Prospects MXene is a cationic 2D material made of transition metal carbides known for its diverse structure and multifunctionality. It faces challenges like stacking, oxidation, and weak mechanical properties that limit its use. By integrating MXene with self-supporting porous materials, it can be stabilized and converted from fragile 2D sheets to strong 3D structures. Wood, due to its natural structure and stability, is ideal for depositing MXene, which adheres to wood via adsorption, hydrogen bonding, or reactions with wood fibers. New MXene-wood composites with improved functions have been created and show great potential for interdisciplinary research. This review covers preparation methods, applications, potential development, and challenges of MXene-wood composites, aiming to provide a research framework and progressive direction for their future development. MXenes ; Materials science ; Stacking ; Fabrication ; Composite material ; Porosity ; Nanotechnology ; Chemistry MXene and MAX Phase Materials ; Graphene research and applications ; Advanced Memory and Neural Computing
Authors: Chengguang Lang | Lei Zhang | Cheng‐Jie Yang | Hanwu Dong | Hao Zhong | Chung‐Li Dong | Jun Chen | Aijun Du | Yi Jia | Liuzhang Ouyang | Xiangdong Yao
Source: Advanced Materials Interfaces (article, 2025-05-09)
Field: Materials Science — Materials Chemistry

Molecular Hydrogen Chemisorbed on Unsaturated Coordinate Ti: A New Designed Materials for Hydrogen Storage Abstract Solid‐state hydrogen storage materials with optimal binding energy are essential for hydrogen storage and transportation applications and pose long‐standing challenges. Current technologies, including molecular physisorption materials (e.g., metal–organic frameworks (MOFs), carbon nanotubes (CNTs), activated carbons (ACs)) and atomic chemisorption materials (e.g., MgH 2 , LiBH 4 , NH 4 BH 4 ), fall short of meeting practical application requirements. Therefore, designing and constructing new solid‐state hydrogen storage materials at the atomic level is critically important. In this study, the use of defect engineering is explored to modulate hydrogen adsorption sites on TiO 2 surfaces. The results demonstrate that low‐coordinated titanium (Ti) atoms on TiO 2 can serve as effective hydrogen adsorption sites, storing hydrogen through molecular chemisorption with significantly enhanced adsorption energy compared to Ti atoms in high coordination states. Moreover, the adsorbed hydrogen remains in molecular form, facilitating easy desorption at room temperature, unlike titanium hydride, which requires high temperatures for desorption. This approach provides a promising pathway for developing efficient hydrogen storage materials by leveraging the unique properties of low‐coordinated Ti atoms on TiO 2 surfaces. Materials science ; Hydrogen storage ; Hydrogen ; Hydrogen molecule ; Cryo-adsorption ; Chemical engineering ; Nanotechnology ; Inorganic chemistry ; Metallurgy ; Organic chemistry ; Alloy Hydrogen Storage and Materials ; Fuel Cells and Related Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Kyriaki Koupepidou | Alan C. Eaby | Debobroto Sensharma | Sousa Javan Nikkhah | Tao He | Matteo Lusi | Matthias Vandichel | Leonard J. Barbour | Soumya Mukherjee | Michael J. Zaworotko
Source: Angewandte Chemie International Edition (article, 2025-01-21)
Field: Chemistry — Inorganic Chemistry

A Needle in a Haystack: Transient Porosity in a Closed Pore Square Lattice Coordination Network Guest transport through discrete voids (closed pores) in crystalline solids is poorly understood. Herein, we report the gas sorption properties of a nonporous coordination network, {[Co(bib)<sub>2</sub>Cl<sub>2</sub>] ⋅ 2MeOH}<sub>n</sub> (sql-bib-Co-Cl-α), featuring square lattice (sql) topology and the bent linker 1,3-bis(1H-imidazol-1-yl)benzene (bib). The as-synthesized sql-bib-Co-Cl-α has 11.3 % (313 Å<sup>3</sup>) of its unit cell volume in closed pores occupied by methanol (MeOH). Upon desolvation and air exposure, sql-bib-Co-Cl-α underwent a single-crystal to single-crystal (SC-SC) phase transformation to sql-bib-Co-Cl-β', wherein MeOH was replaced by water. Activation (vacuum or N<sub>2</sub> flow) resulted in dehydration and retention of the closed pores, affording sql-bib-Co-Cl-β with 7.7 % (194 Å<sup>3</sup>) guest-accessible space. sql-bib-Co-Cl-β was found to preferentially adsorb C<sub>2</sub>H<sub>2</sub> (at 265 K) over CO<sub>2</sub> (at 195 K) through gate-opening mechanisms, at gate-opening pressures of 59.8 and 27.7 kPa, respectively, while other C2 gases were excluded. PXRD was used to monitor transformations between the three phases of sql-bib-Co-Cl, while in situ DSC, in situ SCXRD under CO<sub>2</sub> pressure, and computational studies provided insight into the guest transport mechanism, which we attribute to the angular, flexible nature of the bib ligand. Further, the preferential adsorption of C<sub>2</sub>H<sub>2</sub> over CO<sub>2</sub> and other C2 gases suggests that transiently porous sorbents might have utility in separations. Chemistry ; Single crystal ; SQL ; Crystallography ; Porosity ; Sorption ; Adsorption ; Topology (electrical circuits) ; Physical chemistry ; Computer science ; Organic chemistry ; Database Metal-Organic Frameworks: Synthesis and Applications ; Surface Chemistry and Catalysis ; Magnetism in coordination complexes