jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lochan Upadhayay | Bryson White | Susmita Bose | Amit Bandyopadhyay
Source: Advanced Healthcare Materials (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Ti6Al4V‐Bioglass‐Copper Composites for Load‐Bearing Implants Total hip arthroplasty (THA) and total knee arthroplasty (TKA) utilize cobalt-chromium-molybdenum alloys; however, the release of cobalt ions is a significant clinical concern. Ceramic-based alternative systems also have concerns regarding long-term mechanical stability. Ti6Al4V (Ti64) is a better alternative; however, it is unsuitable for articulating surfaces due to its low wear resistance. We have designed and manufactured a novel Ti64-based composite by adding 45S5 bioglass (BG) and copper (Cu). Adding BG on titanium improves wear resistance and biocompatibility, whereas Cu addition improves mechanical strength while providing inherent lifelong bacterial resistance. Ti64, Ti64-1 wt% BG (Ti64-1BG), Ti64-3 wt% BG (Ti64-3BG), and Ti64-3 wt.% BG-3 wt.% (Ti64-3BG-3Cu) compositions were processed using the laser-directed energy deposition (L-DED) additive manufacturing (AM) technique. Microstructural characterisation and phase analysis were done to evaluate the influence of BG and Cu addition on Ti64. While BG was preferentially located along the melt pool boundaries, Cu was uniformly distributed throughout the sample. Uniaxial compression tests were conducted, and the addition of BG and Cu increased the strength. Biotribological analysis using flat-on-disc fixtures under fully immersed conditions in DMEM revealed that wear resistance improved due to the addition of BG and Cu to Ti64. Tribological testing revealed the formation of a protective nanoscale tribofilm on BG-containing samples, as indicated by increased contact resistance and reduced wear rates at higher loads. In vitro biocompatibility studies were done with human osteoblast (OB) cells for 3 and 7 days. Cell attachment and MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assays were performed to understand the influence of BG and Cu on biocompatibility, with Ti64 serving as a control. An antibacterial test was performed for 24 and 72 h using Staphylococcus aureus to evaluate the influence of Cu addition on the sample's antibacterial properties. Overall, the results demonstrated a superior implant material with enhanced biocompatibility, inherent antibacterial properties, and improved wear resistance through the innovative formation of a protective nanoscale tribofilm. Biocompatibility ; Tribology ; Wear resistance ; Composite number ; Titanium ; Copper ; Titanium alloy ; Osteoblast Titanium Alloys Microstructure and Properties ; Orthopaedic implants and arthroplasty ; Bone Tissue Engineering Materials
Authors: Amina Afreen | Mohamed Bechir Ben Hamida | Muhammad Nasir Hussain | Muhammad Javaid | Nashmi Alrasheedi | Javed Iqbal | Ali Haider | Syed Mujtaba Shah
Source: Materials Advances (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent developments in supercapacitor electrode materials: design, performance, and future perspectives Supercapacitors have gained massive attention as next-generation energy storage devices because of their high power density, long cycle life, fast charge–discharge rate, and good environmental sustainability. Energy storage ; Supercapacitor ; Energy (signal processing) ; Sustainable energy ; Energy consumption Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Vishnu Vijayakumar-Syamala | Kinga Potempa | K.P. Korona | Lerato Bosman | Damian Paliwoda | Radosław Jan Kamiński | Alice Brink | Katarzyna N. Jarzembska
Source: Acta Crystallographica Section A Foundations and Advances (article, 2026-03-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Giant piezochromic shift in square-planar Rh <sup>I</sup> complexes: reversible red-to-NIR optical switching under pressure Crystalline materials that exhibit reversible changes in their optical properties in response to external stimuli have wideranging applications in sensors, memory devices, optical switches, and other optoelectronic technologies [1][2][3].In this study, we investigate the high-pressure behaviour of two square-planar Rh(I) complexes (Rh4X; Fig. 1a), which are primarily stabilized by metallophilic RhRh interactions forming nearly linear 1D-chains in the crystal packing.Such metallophilic interactions, associated with square-planar d transition metal centers, are known to play a pivotal role in determining their photophysical properties [4].Therefore, effective tuning these interactions under high pressure offers an opportunity to explore the structure-property relationships within these materials. Crystal (programming language) ; Optical switch ; High pressure ; Metal ; Red shift ; Crystal structure Magnetism in coordination complexes ; Organic and Molecular Conductors Research ; Perovskite Materials and Applications
Authors: Mehran Ahmad | Rajwali Khan | M. U. Sohaib | N. A. Noor | Sohail Mumtaz | Hosam O. Elansary | A. Ibrahim
Source: Scientific Reports (article, 2026-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mechanical, half-metallic ferro-magnetic and thermoelectric properties double perovskites Li2W(Cl/Br)6 for spintronic and energy devices: DFT-calculations Electron spin has improved numerous electronic applications, including quantum computing and data storage. The present research used density functional theory (DFT) within the FP-LAPW system implemented in WIEN2k to comprehensively examine the structural, electrical, magnetic, mechanical, and thermoelectric characteristics of halide double perovskites Li2W(Cl/Br)6. The PBE-sol functional along with the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential is used for precise bandgap calculations while the transport behavior is analyzed with the help of BoltzTraP program. Li2W(Cl/Br)6 crystallize in a stable cubic Fm3̅m state, as evidenced by negative formation energies (− 2.98 and − 2.05 eV for Li2WCl6 and Li2WBr6, respectively) and also with the verification of Born stability conditions. The computed Curie values of 426 K (Li2WCl6) and 394 K (Li2WBr6) demonstrate strong ferromagnetism at ambient temperature. Mechanical investigation suggests ductile response, with Pugh’s ratios more than 1.75 and anisotropy factors less than unity. Electronic band analysis reveals half-metallic properties, including full spin polarization at the Fermi level, caused by p-d and s-d orbital hybridizations in W-site octahedra. Ferromagnetic moments are mostly provided by W d-states, which reinforces strong ferromagnetic coupling. The total magnetic moment of 2µB in Li2W(Cl/Br)6 exhibit strong exchange splitting along with half metallic behavior. Thermoelectric examination shows encouraging transport behavior, with higher Seebeck coefficients and power factors at higher temperatures. Li2W(Cl/Br)6 double perovskites have half-metallic and thermoelectric characteristics, making them suitable for spintronic and energy conversion applications. Spintronics ; Ferromagnetism ; Seebeck coefficient ; Magnetic moment ; Thermoelectric effect ; Density functional theory ; WIEN2k ; Fermi level ; Band gap Heusler alloys: electronic and magnetic properties ; Thermal Expansion and Ionic Conductivity ; Perovskite Materials and Applications
Authors: Clara Douglas | Josefine Sprachmann | David Dunlop | Joël Schlecht | Jörg‐M. Neudörfl | Tommy Wachsmuth | Julian Frost | Tomáš Slanina | Oliver Dumele∞
Source: ChemRxiv (article, 2026-02-27)
Field: Chemistry — Organic Chemistry

Cycloazulenylene Nonalternant hydrocarbons differ significantly from their alternant analogs due to their nonsymmetric electronic structure, which manifests in distinct (anti)aromaticity, optical behavior, and redox properties.Subjecting such systems to strain and macrocyclic conjugation further changes these characteristics, leading to materials with fundamentally new properties.Azulene, a nonalternant hydrocarbon known for its anti-Kasha fluorescence and intense blue coloration, is herein strained into a macrocycle along its 2,6-positions, forming the symmetric all-azulene analogue of [6]cycloparaphenylene, termed [6]cycloparaazulenylene ([6]CPA).Its structure was elucidated via single-crystal X-ray diffraction, revealing pronounced dihedral torsion between adjacent azulene subunits and an unusual tubular packing motif.The macrocycle exhibits electronic delocalization along the macrocyclic perimeter, a remarkably narrow HOMO-LUMO gap, and intense absorption in the visible range.Computational analyses of aromaticity show that, despite the 60 -electron (4n) macrocyclic perimeter, the overall electronic structure is dominated by the local aromaticity of the 10 -electron (4n+2) azulene subunits, while a weak paratropic ring current is induced upon application of an external magnetic field. Aromaticity ; Azulene ; Delocalized electron ; Dihedral angle ; Fluorescence ; Ring (chemistry) ; Chromophore ; Electronic structure Synthesis and Properties of Aromatic Compounds ; Synthesis and characterization of novel inorganic/organometallic compounds ; Cyclization and Aryne Chemistry
Authors: Haoxu Si | Yi Zhang | Mu Li | Zehui Chai | Jingwei Zhang | Cuiping Li | Chunhong Gong
Source: Nature Communications (article, 2026-02-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A synergistic design model for ultrathin broadband microwave absorbers using electromagnetic frequency dispersion coefficients Ultrathin, broadband microwave absorbing materials (MAMs) are crucial for weight-sensitive and space-constrained applications. This study introduces the electromagnetic frequency dispersion coefficient (EFDC), a synergistic dielectric-magnetic parameter that moves beyond conventional complex mechanisms. Our model directly links EFDC to microwave absorption (MA) performance, guiding the design of advanced MAMs. By optimizing EFDC, we achieved an ultra-wide effective absorption bandwidth (EAB) of 7.04 GHz at 1 mm and 9.28 GHz at 1.3 mm. Moreover, the temperature invariance of EFDC ensures consistent MA performance from 298 K to 473 K, despite the differing thermal responses of permittivity and permeability. This principle outlines a systematic design strategy for fabricating ultrathin and broadband MAMs, establishing a robust framework for developing high-attenuation absorbers suitable for complex frequency and thermal environments. Broadband ; Microwave ; Permittivity ; Thermal ; Bandwidth (computing) ; Dispersion (optics) ; Absorption (acoustics) ; Electromagnetic radiation ; Electromagnetic simulation Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Gasser M. Khairy | Bader M. Alanazi | Yasser A. Attia | Mohamed M. Aboelnga | R.M. Abdel Hameed
Source: Journal of Fluorescence (article, 2026-02-11)
Field: Chemistry — Spectroscopy

Novel Quinoline Chemosensor with Dual-Mode Fluorescence and DFT-Backed Mechanism for Mercury(II) Sensing Mercury (Hg²⁺) contamination poses a significant threat to environmental and human health, necessitating the development of sensitive and selective detection methods. In this study, we report the design and application of a novel quinoline-based chemosensor, HMQC, for the detection of Hg²⁺ in aqueous environments. The probe exhibits dual fluorescence behavior, with quenching at acidic pH (pH 5) and enhancement at neutral pH (pH 7), enabling both qualitative and quantitative detection of Hg²⁺. Under optimized conditions at pH 7, HMQC demonstrated a broad linear range (4.84–50 nM), a low limit of detection (LOD) of 1.47 nM, and high selectivity toward Hg²⁺ over competing metal ions. At pH 5, the probe showed effective quenching with a linear range of 3.09–15 µM and an LOD of 0.93 µM, making it suitable for environments with higher mercury concentrations. The practical utility of HMQC was validated by detecting Hg²⁺ in spiked real water samples with recovery rates ranging from 92% to 108% and relative standard deviations (RSD) below 5%. The probe’s reversibility and reusability were confirmed through successive binding and displacement cycles with EDTA, highlighting its robustness for real-time and continuous monitoring. The adaptability of HMQC under different pH conditions aligns with international water quality standards, such as the World Health Organization (WHO) and European Union (EU) limits for mercury in drinking water (1 µg/L or 5 nM), demonstrating its suitability for environmental and industrial applications. Moreover, DFT calculations have been conducted to obtain atomistic insights into the binding complex and the quenching mechanism. This work provides a versatile and efficient platform for mercury detection, combining high sensitivity, selectivity, and robust performance in complex matrices. The dual fluorescence response of HMQC represents a novel approach in chemosensor design, offering significant potential for future advancements in environmental monitoring and public health protection. *Corresponding Authors. Gasser M. Khairy: gasser_mostafa@science.suez.edu.eg. Detection limit ; Mercury (programming language) ; Quinoline ; Selectivity ; Linear range ; Aqueous solution ; Quenching (fluorescence) ; Fluorescence Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications
Authors: Sounak Mukherjee | Anran Li | Johannes Eberle | Sean Karg | Zi-Huai Zhang | Mayer M. Feldman | Yilin Chen | Mark E. Turiansky | Mengen Wang | Yogendra Limbu | Tharnier O. Puel | Yueguang Shi | Matthew L. Markham | Rajesh L. Patel | Patryk Gumann | Michael E. Flatte | Chris G. Van de Walle | Stephen A. Lyon | Nathalie P. de Leon
Source: ArXiv.org (article, 2026-03-07)
Field: Materials Science — Materials Chemistry

A defect in diamond with millisecond-scale spin relaxation time at room temperature Spin defects in diamond are promising platforms for quantum sensing. The longest electron spin relaxation times ($T_1$) at room temperature for solid-state defects are observed in nitrogen vacancy centers in diamond, which can reach 6.67 ms, and substitutional nitrogen ("P1 centers") in diamond, which exhibit a $T_1$ of 2 ms. No other solid-state defect has exhibited millisecond-scale spin relaxation times at room temperature thus far. Here, we characterize the spin properties of the WAR5 defect in diamond with pulsed electron spin resonance. The observed $T_1$ is one of the longest for solid-state spin defects: 0.97(27) ms at room temperature and 14.38(19) min at 4 K. The observed coherence time ($T_2$) is 246(7) $μ$s, which can be extended to 6.49(34) ms at 4 K with dynamical decoupling. Furthermore, we demonstrate optical spin polarization with a range of wavelengths from 405 nm to 500 nm and propose potential zero-phonon line candidates. Diamond ; Nitrogen-vacancy center ; Coherence time ; Vacancy defect ; Spin polarization ; Spin (aerodynamics) ; Coherence (philosophical gambling strategy) ; Relaxation (psychology) Diamond and Carbon-based Materials Research ; Quantum and electron transport phenomena ; Chemical and Physical Properties of Materials
Authors: Ying Lu | Hua‐Hong Zou | Jia‐Wei Wang | Zhong‐Hong Zhu | Fu‐Pei Liang | Dongcheng Liu
Source: Angewandte Chemie International Edition (article, 2026-01-05)
Field: Chemistry — Inorganic Chemistry

A Doughnut‐Like Eu30 Catalyst for CO <sub>2</sub> Photoreduction with Turnover Numbers Over Ten Million Polynuclear metal clusters can be potentially high-performance catalysts for the CO<sub>2</sub> reduction owing to the unique spatial structures among multiple active centers. Herein, two 30-nuclear doughnut-like lanthanide clusters (Eu30 and Dy30) were synthesized via in situ tandem reaction following a stepwise annular growth mechanism. In contrast to the Dy-based analog, Eu30 serves as a high-performance catalyst in visible-light-driven CO<sub>2</sub>-to-CO conversion with 98% selectivity and a record-high turnover number reaching 1.720 × 10<sup>7</sup>, a rare case with only lanthanide metals as the active centers. Experimental and computational results indicate that the excellent performance of Eu30, as the first example of pure lanthanide cluster catalyst, can be attributed to its high redox activity with an appropriate LUMO energy level. Lanthanide ; Catalysis ; Turnover number ; Tandem ; Selectivity ; Cluster (spacecraft) ; Redox ; Metal Inorganic Chemistry and Materials ; CO2 Reduction Techniques and Catalysts ; Metalloenzymes and iron-sulfur proteins
Authors: Honglei Dong | Shujing Li | Hailu Wang | Yuanbing Li | Hongxing Zhan
Source: Journal of the American Ceramic Society (article, 2026-02-01)
Field: Materials Science — Ceramics and Composites

Preparation and Thermal Shock Behavior of Low‐Silicon Alumina‐Mullite Composites ABSTRACT Despite their high‐temperature stability, alumina crucibles used in industries exhibit poor thermal shock resistance. To improve the comprehensive performance of alumina crucibles, the effects of different silica sources and sintering temperatures on the mechanical properties and thermal shock resistance of alumina ceramics are studied. The experimental results show that the addition of 5 wt% silica sol (30 wt%) and sintering at 1550°C improves the comprehensive properties of alumina–mullite composite ceramics, achieving a bulk density of 3.56 g/cm 3 , compressive strength of 260.5 MPa, and flexural strength of 373.68 MPa. After five cycles of thermal shock tests, the highest residual strength ratio is 56.18%, indicating improved thermal shock resistance. These results are significant for the production of new alumina crucible materials for the smelting of alloys. Thermal shock ; Flexural strength ; Sintering ; Residual strength ; Compressive strength ; Ceramic ; Composite number ; Thermal Advanced ceramic materials synthesis ; Intermetallics and Advanced Alloy Properties ; Aluminum Alloys Composites Properties
Authors: Madjid Tarabet | Yinxi Zou | Dyia Syaleyana Md Shukri | Noorfatimah Yahaya | Manuel Dossot | Grégoire Herzog
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

2D correlation SERS of organic ions using AuNP films at electrified soft interfaces This study reports the formation of gold nanoparticle (AuNP) films by electrochemical assembly at the polarized water|trifluorotoluene interface (ITIES) and their use as SERS substrates whose activity can be tuned by the interfacial potential. Using a four-electrode configuration, cyclic modulation of the interfacial potential induced the growth of AuNP films, monitored in real time by total internal reflection (TIR) UV-Vis spectroscopy. The absorbance evolution reveals two distinct growth regimes, while the interfacial double-layer capacitance (<i>C</i><sub>dl</sub>) increases steadily with the number of cycles. These electrochemically generated films were subsequently evaluated as SERS-active substrates for two cationic probes: methylene blue (MB<sup>+</sup>) and norfloxacin (Nor<sup>+</sup>). The interfacial potential governs their adsorption and distribution between the phases. To discriminate spectral responses and identify the sequence of interfacial processes as a function of applied potential, two-dimensional correlation spectroscopy using the applied potential as the external perturbation of the system was employed. The synchronous and asynchronous maps highlight potential-induced changes in adsorption states as well as competitive interactions between the probe molecules, the supporting electrolyte and the AuNPs film at the interface. Overall, these results demonstrate that electrochemically assembled AuNP films act as dynamic plasmonic substrates whose SERS performance can be modulated by potential (EC-SERS), while 2D-Correlation Spectroscopy provides a complementary approach to unravel multi-species mechanisms at liquid-liquid interfaces. Adsorption ; Absorbance ; Electrolyte ; Spectroscopy ; Plasmon ; Colloidal gold ; Nanoparticle ; Electrochemistry ; Ion Gold and Silver Nanoparticles Synthesis and Applications ; Electrocatalysts for Energy Conversion ; Electrochemical Analysis and Applications
Authors: Rami Elkaffas | Ayman Rezk | Shanavas Shajahan | Israr Ahmed | Dalaver H. Anjum | Haider Butt | Ammar Nayfeh | Yarjan Abdul Samad
Source: NPG Asia Materials (article, 2026-03-24)
Field: Materials Science — Polymers and Plastics

Microwave synthesis of gram scale millimeter size layered transition metal oxide crystals Abstract Layered transition metal oxides (TMOs) have been utilized for centuries for their abundance and diverse applications in various fields. Developing efficient synthesis methods of layered TMOs is crucial for exploring novel properties and potential applications. This work introduces a direct microwave synthesis method for producing transition metal oxides and crystals. Using alpha molybdenum trioxide as a representative example, a microwave synthesis protocol is outlined for the rapid and scalable synthesis of layered transition metal oxides. Transition metal oxides have been synthesized using various state-of-the-art (SOTA) techniques, such as hydrothermal and sol-gel, among others. In contrast to these established methods, our direct microwave process is simple, requiring only a microwave and minimal handling, and it is highly scalable (1 g/h of α-MoO 3 crystals). Additionally, it consumes just 0.5 kWh of energy per gram of α-MoO 3 , which is 8-140 times better than typical SOTA methods. It is environmentally friendly as it produces ~10-150 times less CO 2 emissions (0.3 kg CO 2 eq) compared to SOTA methods. It produces long crystals with a length of up to 8 mm, which is comparable to hazardous chemical and physical vapor deposition methods. We further demonstrate the advantages of these high-quality crystals by fabricating a MoO 3 -based Metal-Interlayer-Oxide-Semiconductor (MIOS) memristor incorporating an ultrathin Al 2 O 3 interlayer. The device exhibits low SET (~ −2 V) and RESET (~2 V) voltages with stable endurance over multiple cycles, attributed to field-driven oxygen vacancy migration. These findings establish microwave synthesis as a transformative approach for producing high-performance metal oxides and underscore the significant potential of MoO 3 for next-generation energy-efficient and reliable memory technologies. Microwave ; Hydrothermal synthesis ; Transition metal ; Molybdenum trioxide ; Oxide ; Hydrothermal circulation ; Chemical vapor deposition ; Metal Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; 2D Materials and Applications
Authors: Hikaru Wakaura
Source: Research Square (preprint, 2026-04-13)
Field: Chemistry — Spectroscopy

Biologically Plausible Quantum Error Correction\\in a Three-Layer Neural Spin Model Quantum ; Coherence (philosophical gambling strategy) ; Quantum decoherence ; Covariant transformation ; Dephasing ; Decoherence-free subspaces ; Dynamical decoupling Advanced NMR Techniques and Applications ; Electron Spin Resonance Studies ; Spectroscopy and Quantum Chemical Studies