jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fatemeh Keshavarz
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Dual impact of water on stability of metal–organic frameworks The widespread application of metal-organic frameworks (MOFs) is hindered by their hydrolytic instability in aqueous and humid environments. To overcome this bottleneck, herein, we evaluate four representative MOFs-MOF-303 (highly stable), MIL-127(Fe) (stable), HKUST-1 (moderately unstable), and UMCM-1 (unstable) - using periodic and fragment-based density functional theory. By distinguishing the water adsorption, condensation, and hydrolysis pathways, we identify the structural and chemical factors that govern stability. Our results reveal the dual impact of water: it can destabilize frameworks by facilitating metal-ligand bond cleavage and improving ligand-ligand interactions of detached linkers, as in UMCM-1 and HKUST-1, but can also enhance stability by forming extended hydrogen-bond networks with polar ligands, as observed in MOF-303. This cooperative water-ligand interaction shields metal-oxygen bonds and prevents pore collapse, challenging the prevailing view that hydrophobicity is key to promoting stability. These insights clarify contradictory experimental reports and establish general design principles, highlighting that water is both a threat and a stabilizer depending on the framework's connectivity and ligand chemistry. Stability (learning theory) ; Dual (grammatical number) ; Aqueous solution ; Polar ; Stabilizer (aeronautics) ; Instability ; Hydrolysis ; Dual role Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Supramolecular Chemistry and Complexes
Authors: HAN Peng | Zang Hang | Yu Yan | Zhang Feng | ZHOU Nuodan | SHI Zhiming | Sun Xiaojuan | Li Dabing
Source: Acta Physica Sinica (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Strain and structural modulation of thermal conductivity in AlN/GaN superlattices via machine learning force fields 本文针对宽禁带氮化物半导体AlN、GaN及其AlN/GaN超晶格结构，构建出具有DFT精度的机器学习力场，并用于替代耗时的DFT计算，高效精确地模拟了其热输运性质，研究了应变与层数结构对热导率的影响。研究结果表明，所开发的力场在能量、力及声子谱预测上均达到DFT精度，验证了其可靠性。通过对不同双轴应变（±5%）下热导率的模拟，发现压缩应变可显著提升热导率，而拉伸应变则导致热导率下降；其微观机制源于应变对声子群速度、寿命及散射率的调控。尤为重要的是，超晶格热导率远低于其组元材料，主要归因于界面引起的本征散射增强导致声子寿命急剧降低。此外，在总层数固定的AlN/GaN超晶格中，热导率随AlN势垒层增厚而显著提升，据此提出“厚势垒、窄量子阱”的结构设计原则，为高性能氮化物器件的热电协同优化与热管理提供了关键理论依据与设计路径。 Superlattice ; Strain (injury) ; Thermal conductivity ; Modulation (music) ; Thermal ; Conductivity Thermal properties of materials ; GaN-based semiconductor devices and materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Mohamed Sheikh Mohamed | Srivani Veeranarayanan | Yasushi Sakamoto | Rie Suge | Narumi Hirosawa | Aby Cheruvathoor | Toru Mizuki | Toru Maekawa
Source: Theranostics (article, 2026-03-04)
Field: Materials Science — Biomaterials

Dual-ligand curcin-loaded hybrid solid lipid nanoparticles achieve durable gliosarcoma remission while preserving neuro-behavioral function Rationale: Gliosarcoma (GSM) is a rare, highly invasive glioblastoma subtype with limited therapeutic options and a poor prognosis.We report the first dual-ligand hybrid solid lipid nanoparticle (HSLN) system for blood-brain barrier (BBB) penetration and targeted delivery of curcin, a type I ribosome-inactivating protein (RIP), to orthotopic GSM.Methods: HSLNs (~150-200 nm, polydispersity index (PDI) < 0.3, zeta potential () -8 mV) were co-functionalized with transferrin and RGD peptides at optimized 4:6 ratios to enhance BBB transcytosis and tumor uptake.Physicochemical, cytotoxicity, and docking studies assessed curcin stability, bioactivity, and multi-receptor interactions.In vivo biodistribution, proteomics, and therapeutic efficacy were evaluated in BALB/c-nu and ICR-nu orthotopic GSM models, with neurobehavioral assessments for functional preservation.Results: Intravenous curcin-loaded dual-ligand HSLNs achieved complete tumor regression in 60% of BALB/c-nu and 90% of ICR-nu mice, extending median survival from 14 to 38 days in BALB/c-nu mice and resulting in median survival not reached in an independent ICR-nu cohort.Neurobehavioral function was preserved during treatment.Biodistribution and proteomic analyses confirmed efficient BBB penetration, tumor-selective accumulation, and suppression of VEGFA/C, MMP-9, PDGFB, and SERPINE1.Molecular docking revealed strong binding of curcin to GSM-associated receptors (EGFR, EphA2, mGluR6,.Conclusions: Stoichiometry-optimized dual-ligand HSLNs enable targeted, BBB-penetrant delivery of curcin, achieving durable GSM remission with functional preservation.This theranostic-ready platform combines therapeutic potency with tumor specificity, offering a promising strategy for ribosome-inactivating protein delivery in GSM and other CNS malignancies. Gliosarcoma ; Function (biology) ; Solid lipid nanoparticle ; Nanoparticle ; Solid tumor Nanoparticle-Based Drug Delivery ; Advancements in Transdermal Drug Delivery ; Curcumin's Biomedical Applications
Authors: Micah Lehe | Raghad Almofeez | Erin D. Jeffery | Gloria M. Sheynkman
Source: Journal of Mass Spectrometry (article, 2026-02-16)
Field: Chemistry — Spectroscopy

Advances in Mass Spectrometry Instrumentation and Methodology for Analysis of Alternative Protein Isoforms Proteoforms represent the many final protein products that can be generated by a protein-coding gene. A key source of proteomic variation is alternative splicing (AS), with at least 90% of human genes undergoing AS to cause protein sequence alterations that impact protein structure and function. Therefore, detection and characterization of the protein isoforms generated by splicing is critical to a complete understanding of the effects of splicing on human phenotype and disease. Advancements in the power and throughput of mass spectrometry (MS) instrumentation over the past decade, coupled with growing interest in splicing among the proteomics community, are driving a new wave of MS utilization for protein isoform analysis. In this review, we outline recent innovations in MS instruments and the new acquisition strategies they support, sample preparation protocols, and integrative bioinformatics pipelines that have enabled deeper sampling of the alternative proteome. We highlight research from the field utilizing bottom-up and top-down MS as well as discovery and targeted acquisition methods, outlining the isoform coverage and advantages offered by each approach. Based on the evolution of the field, splicing continues to garner greater attention within the context of proteoform diversity. Alternative splicing ; Proteomics ; Protein isoform ; Context (archaeology) ; Mass spectrometry ; Gene isoform Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; RNA Research and Splicing
Authors: Jinan Yu | Yusheng Wen | Ziwei Feng | Y. P. Guo | Ling Zhao | Yu Qiao | Yangkun He | Shizhong An | Dazhuang Kang | T Zhang | Jinghua Liu | Chengbao Jiang | J. M. D. Coey
Source: Rare Metals (article, 2026-01-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Configuration Optimization Design of Magnetic Circuit for Large Magnetostrictive Devices Based on TbDyFe Alloy ABSTRACT Reliable operation of high‐performance magnetostrictive devices, composed of the giant magnetostrictive material (GMM), that is, the TbDyFe alloy, critically depends on an optimally tailored bias magnetic field. Sufficient intensity and uniformity are essential to induce the ideal initial strain in the GMM, enabling peak reciprocating output. This study develops a novel bias field scheme featuring the permanent magnet (PM)/pure iron (PI)/GMM stack assembly with dedicated thin cylindrical compensating PMs. This design first applies the principle of magnetic refraction to homogenize the magnetic field. By virtue of the refraction of the embedded PI layer at the PM/GMM interface, the magnetic field inhomogeneity within the GMM is reduced by 9%. Furthermore, a streamlined magnetic circuit model—derived from the concept of zero magnetomotive force (MMF)—provides robust support for the comprehensive magnetic leakage analysis. Finally, a large‐sized giant magnetostrictive actuator (GMA) with the proposed optimized configuration was fabricated and analyzed. Results demonstrate that this design ultimately reduces magnetic field inhomogeneity from 26.7% to 1.5% while increasing the average magnetic field intensity from 54 to 67 kA m −1 , and it can be extended to form devices with a large aspect ratio. This study facilitates the development of high‐precision and large‐output magnetostrictive devices. Additionally, it provides a generalized design paradigm for magnetic circuit structures in the development of high‐performance magnetic devices. Magnetostriction ; Magnetic field ; Magnetic circuit ; Magnet ; Inverse magnetostrictive effect ; Actuator ; Magnetic reluctance ; Stack (abstract data type) ; Electromagnet Magnetic Properties and Applications ; Multiferroics and related materials ; Magnetic properties of thin films
Authors: Amit Kumar | Fengbo Ma | Xianyan Chen | Yiping Zhao
Source: The Journal of Physical Chemistry C (article, 2026-03-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Understanding SERS Spectral Shape Variability through Substrate Optics, Molecular Orientation, and Unsupervised Clustering Surface-enhanced Raman scattering (SERS) enables ultrasensitive molecular detection, yet systematic variations in spectral shape (not just signal intensity) often limit reproducibility and interpretation. Here, we present a combined experimental and chemometric study that elucidates how substrate optical response and molecular adsorption orientation jointly govern SERS spectral variability. Using 1,2-bis-(4-pyridyl) ethylene (BPE) on oblique-angle-deposited silver nanorod (AgNR) substrates as a model system, we constructed a comprehensive spectral data set spanning six controlled experimental conditions, including defect mapping, batch-to-batch variation, nanorod length tuning, concentration-dependent drop-casting, static immersion, and real-time immersion measurements. Hierarchical cluster analysis (HCA) partitions the spectra into seven reproducible clusters with distinct average spectral shapes, separating low- and high-signal-to-noise regimes and revealing systematic evolution of relative intensities among the five characteristic BPE modes. By correlating cluster membership with experimental metadata, we show that specific spectral shapes are strongly associated with defined physical conditions, including surface defects, nanorod geometry, analyte concentration, and adsorption dynamics. To interpret the cluster-dependent spectral shapes, we introduce intensity web plots under three normalization strategies that isolate different governing physics: absolute intensities emphasize overall electromagnetic enhancement and analyte coverage; normalization by the sum of the five peak intensities suppresses global scaling and highlights substrate-dependent optical reweighting of Raman bands; and normalization to the 1015 cm<sup>-1</sup> mode provides an internal reference that accentuates orientation-selective enhancement. Together, these results establish a physics-informed, data-driven framework for better understanding the origins of SERS spectral shape changes under complex experimental conditions. Nanorod ; Normalization (sociology) ; Spectral shape analysis ; Raman scattering ; Analyte ; Raman spectroscopy ; Reproducibility ; Cluster (spacecraft) Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Nanocluster Synthesis and Applications
Authors: Chi Cheng Hong | Wai Leuk Leung | Claire Wilson | Matthew John Liddle | Ross S. Forgan | Joshua Levinsky | Antonia Mey | Claire L. Hobday
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Conformational isomerism tunes barocaloric potential of MIL-53(Ga)-fum frameworks The existence and significant impact of conformational isomerism in the MIL-53-fum family on material properties was demonstrated. Adsorption studies showed improved longevity and refrigeration performance for the uniquely rigid MIL-53(Ga)-fum( c ). Entropy (arrow of time) ; Refrigerant ; Work (physics) ; Current (fluid) Thermal Expansion and Ionic Conductivity ; Advanced Thermoelectric Materials and Devices ; Magnetic and transport properties of perovskites and related materials
Authors: Chitra Periyasamy
Source: Aeronautical and Aerospace Engineering (article, 2026-03-17)
Field: Materials Science — Biomaterials

Biohybrid Polymers: Synthesis, Properties, and Multifunctional Applications in Biomedicine and Environmental Engineering Emerging at the nexus of natural bio molecules and synthetic polymers, bio hybrid polymers are a promising class of materials with a wide range of uses and distinctive characteristics. An overview of the synthesis, properties, and uses of bio hybrid polymers is given in this paper, with a focus on the possible applications of these materials in the domains of materials science, environmental engineering, biotechnology, and biomedicine. Biohybrid polymers combine the best qualities of biological and synthetic components to provide enhanced mechanical strength, environmental sustainability, and biocompatibility. Methods including polymer conjugation, protein engineering, and bio fabrication are covered in the discussion of strategies for the design and creation of bio hybrid polymers. Additionally, the biological uses of biohybrid polymers are examined, demonstrating their adaptability and potential to enhance human health through the development of drug delivery systems, scaffolds for tissue engineering, and biomedical implants. Furthermore, the function of biohybrid polymers in environmentally remediation and sustainable materials is discussed, highlighting their potential to lessen reliance on fossil fuels and reduce pollution in the environment. Overall, this study highlights the importance of biohybrid polymers in developing technology and tackling global concerns by offering insights into the present status of research, obstacles, and future prospects in the sector.The successful QCM findings showed that this straightforward method ought to work with a range of sensor devices. Additionally, by using the fundamentals of metal ion-mediated supramolecular assembly formation, an effective biohybrid sensing interface can be developed with better linearity, response time, and signal intensity. This is because Cu(II) ion chelation with histidine groups increased the correlation coefficient from 0.8657 to 0.9056. For many years, efforts have been made to create composite microbiological or biohybrid materials that use whole microbial cells as catalytic centers. Biomedicine ; Natural polymers ; Environmental pollution ; Nexus (standard) ; Biomimetics ; Adaptability ; Environmentally friendly ; Applications of nanotechnology biodegradable polymer synthesis and properties ; Hydrogels: synthesis, properties, applications ; Supramolecular Self-Assembly in Materials
Authors: Yen-Ting Wang | Jackson W Burns | Hao-wei Pang | Anna C Doner | William H. Green
Source: ChemRxiv (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

Predictive Kinetics for Mixtures Containing Large Molecules: Automated Fragment Modeling We introduce a fully-automated fragment-based software package, AutomatedFragmentModeling (AFM), that reduces the modeling burden when building comprehensive kinetic networks for complex systems. Previously, using a fragment framework required manually specifying all important species and reactions in fragment form, which is a laborious and error-prone task. After improvements to this framework, the entire model construction process is now fully automated. Several chemical systems, including pyrolysis of octane, phenyldodecane, and a 3-component mixture of phenyldodecane, undecane, and toluene, are used to validate this new package. The importance of judiciously selecting fragments used to represent the full molecule is demonstrated using the pyrolysis of phenyldodecane. The appropriateness of different kinds of observables that can be predicted using fragment models is also discussed. The kinetic models generated automatically using AFM give fairly accurate predictions at much reduced computational cost compared to methods that represent every molecule explicitly. Fragment (logic) ; Process (computing) ; Software ; Kinetic energy ; Pyrolysis ; Kinetics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Process Optimization and Integration
Authors: Vivek Yadav
Source: ChemRxiv (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

BN-Engineered Quasi-2D Fullerene Monolayers as High-Performance Platforms for Volatile Organic Compound Capture and Detection This study employs first-principles density functional theory (DFT) to investigate the adsorption behaviour of volatile organic compounds (VOCs) on pristine and BN-doped quasi-two-dimensional (qTP) C60 fullerene sheets. Three models—undoped C60 , single BN-pair doped (C58 B1 N1 ), and multi-pair doped (C50 B5 N5 )—were systematically analyzed to evaluate structural stability, electronic modulation, and adsorption characteristics. Results reveal that single-pair BN doping drastically enhances VOC adsorption, particularly for polar molecules such as formaldehyde (HCHO), exhibiting an adsorption energy of 0.47 eV, a band gap reduction from 1.08 eV to 0.20 eV, and a conductivity increase up to 1016 (σ /τ) Ω−1 cm−1 s−1 at 300 K. Charge density difference and Bader charge analyses confirm strong charge transfer and orbital hybridization between HCHO and the doped surface. These findings demonstrate that controlled BN substitution significantly improves surface reactivity and sensitivity, establishing BN-doped fullerene monolayers as superior and tunable platforms for VOC detection and environmental monitoring applications. Monolayer ; Adsorption ; Density functional theory ; Fullerene ; Molecule ; Doping ; Band gap ; Reactivity (psychology) Boron and Carbon Nanomaterials Research ; Fullerene Chemistry and Applications ; Graphene research and applications
Authors: Qingfu Qian | Daliang Sun | Zaijiu Li | Qinglin Jin | Yikai Sun
Source: Metals (article, 2026-02-13)
Field: Materials Science — Biomaterials

Study on the Microstructure Evolution of Mg-1Ca-(2Ag) Alloys During Hot Rolling and Its Corrosion Properties Magnesium alloys’ poor corrosion resistance limits their applications as biodegradable bone repair materials. Alloying tailors Mg alloys’ microstructure and properties. The present study investigates the effect of 2 wt.% Ag addition on the microstructure and initial corrosion behavior of hot-rolled Mg-1Ca alloy. Mg-1Ca and Mg-1Ca-2Ag alloys were prepared by melting using Mg-2Ca and Mg-4Ag master alloys, followed by homogenization at 400 °C for 2 h, hot rolling, and stress-relief annealing at 400 °C for 6 h. The alloys were systematically characterized using field-emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), electron backscatter diffraction (EBSD), and X-ray diffraction (XRD). Initial corrosion behavior was evaluated via 3 h immersion tests in simulated body fluid (SBF). Results reveal Ag’s high thermal diffusivity promotes segregation at tensile twin boundaries, forming Ag3Mg nanoparticles. These nanoparticles hinder grain boundary migration and, with increased deformation, facilitate grain rotation and high-angle grain boundary formation, weakening texture. Internal stress accumulation near twin boundaries—driven by grain orientation variation and nanoparticles—induces ~86° rotation of {10–12} tensile twins around the c-axis, forming double twins. During corrosion, nanoparticles and double twins synergistically promote dense protective film formation, significantly reducing corrosion rates. Microstructure ; Electron backscatter diffraction ; Corrosion ; Grain boundary ; Annealing (glass) ; Ultimate tensile strength ; Transmission electron microscopy ; Scanning electron microscope ; Crystal twinning Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Titanium Alloys Microstructure and Properties
Authors: Jiashu Liang | Martin Head-Gordon
Source: ArXiv.org (article, 2026-03-24)
Field: Materials Science — Materials Chemistry

Reaching for the performance limit of hybrid density functional theory for molecular chemistry Density functional theory (DFT) offers an exceptional balance between accuracy and efficiency, but practical density functional approximations face an unavoidable trade-off among simplicity, accuracy, and transferability. A systematic protocol is therefore needed to develop functionals that are reliably most accurate within a chosen application domain. Here we present such a protocol by combining constraint enforcement, flexible functional forms, and modern optimization. Applying this strategy to the range-separated hybrid (RSH) meta-GGA framework, we obtain the carefully optimized and appropriately constrained hybrid (COACH) functional. Across broad molecular benchmarks, COACH improves both accuracy and transferability relative to leading RSH meta-GGAs, including \omegaB97M-V, while retaining the computational practicality of its rung. Finally, our analysis of the remaining trade-offs and saturation behavior suggests that further systematic progress will likely require the incorporation of genuinely nonlocal information. Density functional theory ; Transferability ; Limit (mathematics) ; Constraint (computer-aided design) ; Protocol (science) ; Hybrid functional ; Functional theory ; Face (sociological concept) Machine Learning in Materials Science ; Molecular spectroscopy and chirality ; Computational Drug Discovery Methods
Authors: Ana Neacşu | Daniela Gheorghe | Ancuta Sofronia | Cornelia Marinescu
Source: International Journal of Thermodynamics (article, 2026-03-08)
Field: Materials Science — Biomaterials

Thermal Behavior Investigation of L-Hydroxyproline Involved in Collagen Synthesis In the present work, the use of various calorimetric methods (combustion calorimetry, mixing (C80), differential scanning calorimetry (DSC) and coupled method thermogravimetry-differential scanning calorimetry (TG-DSC)) were illustrated as a powerfull techniques that can provide valuable thermodynamic properties of an important component of collagen, namely L-hydroxyproline (4-hydroxy-L-proline). The thermal behavior of 4-hydroxy-L-proline was studied in the temperature range between 20 ºC to 500 °C, the transformation (melting-decomposition) point, weight loss, purity and the associated thermal effects were determined from the DSC, TG-dTG curves respectively. The values of 4-hydroxy-L-proline enthalpies of combustion and formation in solid state were calculated; information about the thermodynamic stability were obtained. Spectral characterization of the sample applying Fourier Transformed Infrared (FT-IR) method was performed. The thermal effects of the amino acid solution in water at 25 °C were calculated. Differential scanning calorimetry ; Calorimetry ; Thermal ; Thermal stability ; Fourier transform infrared spectroscopy ; Mixing (physics) ; Thermal analysis ; Atmospheric temperature range Collagen: Extraction and Characterization ; Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis