jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rabia Basharat | Malaika Shaikh
Source: Open Journal of Physical Chemistry (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Comprehensive Review of Gold Nanoparticles: Properties, Characterization, and Applications Gold nanoparticles (AuNPs), a versatile family of nanomaterials with a long historical legacy, have been used in stained glass and artwork since ancient times before their recent scientific discovery. Numerous techniques are used to create them, including well-known chemical processes like the Turkevich and Brust-Schiffrin protocols, as well as physical processes like microwave and laser ablation. In order to create more sustainable particles utilizing natural extracts, biological and green synthesis techniques have recently emerged. AuNPs’ remarkable utility is directly attributable to their exceptional physicochemical properties, specifically their high surface area, which permits extensive functionalization, and their strong localized surface plasmon resonance (LSPR), which enables them to absorb and scatter light with remarkable efficiency. These characteristics have encouraged their adoption in many different industries. AuNPs are used in gene therapy to deliver nucleic acids to specific cells, in biomedicine for targeted drug administration, and in enhanced biosensing for disease diagnostics. They are also crucial for cosmetics, where their antioxidant properties are utilized to make anti-aging treatments, and agriculture, where they can act as efficient delivery systems for pesticides and fertilizers. With a focus on creating novel hybrid nanomaterials and intelligent, multifunctional nanodevices for a range of applications, AuNPs have a promising future. Biomedicine ; Surface plasmon resonance ; Colloidal gold ; Nanomaterials ; Biosensor ; Drug delivery Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Nanoparticles: synthesis and applications
Authors: Luping Wu | Tingzhen Yan | Ruijin Hong | Chunxian Tao | Qi Wang | Hui Lin | Zhaoxia Han
Source: Nanomaterials (article, 2026-02-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Aluminum-Induced Surface-Enhanced Raman Scattering in Ti-Al-Ti Sandwich Multilayer Thin Films A series of Ti-Al-Ti sandwich thin films with different Al layer thicknesses was prepared via magnetron sputtering. The Al layer facilitated Ti-Al metal coupling within the films, which significantly strengthened the localized surface plasmon resonance (LSPR) and obtained more "hot-spots", ultimately leading to a remarkable enhancement of the localized electric field. The LSPR effectively promoted charge transfer between probe molecules and the Ti-Al-Ti sandwich thin film. Raman scattering intensity was jointly governed by chemical and electromagnetic enhancement mechanisms. When used as a surface-enhanced Raman scattering (SERS) substrate for methylene blue (MB) detection, the sandwich-structured films achieved a Raman enhancement factor of 3.27 × 10<sup>6</sup>, approximately twice that of single-layer silver thin films. The substrate exhibited a low MB detection limit for MB of 10<sup>-8</sup> M and excellent stability. Additionally, the relative standard deviation of main characteristic peak intensities across different positions is consistently below 6%, indicating superior uniformity and reproducibility. Experimental results are in good agreement with FDTD simulation outcomes. Raman scattering ; Thin film ; Substrate (aquarium) ; Raman spectroscopy ; Surface plasmon resonance ; Resonance (particle physics) ; Layer (electronics) ; Scattering Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Optical Coatings and Gratings
Authors: Bantumelli Prachuritha | P Utpalla | Dasari Sai Hemanth Kumar | Muralidharan Krishnamurthi
Source: RSC Applied Polymers (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Low band gap π-conjugated porous polymers as bifunctional photoelectrocatalysts for overall water splitting We have used conjugated microporous polymers (CMPs) as bifunctional catalyst for HER/OER/OWSR. Bifunctional ; Microporous material ; Polymer ; Water splitting ; Porosity ; Band gap Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Conducting polymers and applications
Authors: Alessandro Bellucci
Source: Crystals (article, 2026-01-09)
Field: Materials Science — Materials Chemistry

The Quest for Low Work Function Materials: Advances, Challenges, and Opportunities Low work function (LWF) materials are essential for enabling efficient systems’ behavior in applications ranging from vacuum electronics to energy conversion devices and next-generation opto-electronic interfaces. Recent advances in theory, characterization, and materials engineering have dramatically expanded the candidates for LWF systems, including alkali-based compounds, perovskites, borides, nitrides, barium and scandium oxides, 2D materials, MXenes, functional polymers, carbon materials, and hybrid architectures. This review provides a comprehensive overview of the fundamental mechanisms governing the work function (WF) and discusses the state-of-the-art measurement techniques, as well as the most used computational approaches for predicting and validating WF values. The recent breakthroughs in engineering LWF surfaces through different methods are discussed. Special emphasis is placed on the relationship between predicted and experimentally measured WF values, highlighting the role of surface contamination, reconstruction, and environmental stability. Performance, advantages, and limitations of major LWF material families are fully analyzed, identifying emerging opportunities for next applications. Finally, current and fundamental challenges in achieving scalable, stable, and reproducible LWF surfaces are considered, presenting promising research directions such as high-throughput computational discovery and in situ surface engineering with protective coatings. This review aims to provide a unified framework for understanding, achieving, and advancing LWF materials toward practical and industrially relevant technologies. Function (biology) ; Work (physics) ; Electronics ; Scandium ; Work function ; Component (thermodynamics) 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; MXene and MAX Phase Materials
Authors: Nazym Asanbek | Almagul Kerimkulova | Leticia F. Velasco | Aitugan Sabitov | Meiram Atamanov | Yersultan Yermoldanov | Yerlan Doszhanov | G. A. Ismailova
Source: Applied Sciences (article, 2026-02-04)
Field: Chemistry — Spectroscopy

Physicochemical Characteristics and Prospects of Carbon Nanomaterials and Composites for Gas Sorption This review presents a modern comprehensive analysis of the physicochemical characteristics of carbon materials for the sorption of gases. The main classes of carbon sorbents are considered as follows: nanotubes, activated carbon, graphene, fullerene, composite materials, and organic vapors. Modern methods of modification of carbon materials are systematized. Particular attention is paid to the effect of particle size, morphology, and porous structure on the kinetics and equilibrium characteristics of adsorption. The results of experimental and theoretical studies of the adsorption of the gases (CO2, SO2, NOx, H2S, NH3, and CO) are analyzed. A comparative economic analysis of carbon materials is carried out, taking into account the cost of production and estimated costs of modification. Modern areas of application of carbon sorbents are analyzed as follows: industrial gas purification, automotive filters, air conditioning systems, personal protective equipment, and gas sensors. Particular attention is paid to the study of the prospects and future of materials. Prospective development directions are considered, including the creation of hierarchically porous structures, the development of self-healing materials, and integration with artificial intelligence to optimize adsorption processes. The cost of graphene and nanotube production is predicted to decrease by 50–70% by 2030, which will lead to an expansion of their commercial application. Sorption ; Adsorption ; Carbon nanotube ; Carbon fibers ; Graphene ; Porosity ; Composite number Adsorption, diffusion, and thermodynamic properties of materials ; Environmental and Industrial Safety ; Carbon Dioxide Capture Technologies
Authors: C. Grazianetti | Giorgio Zambito | Davide Campi | M. C. Giordano | F. Buatier de Mongeot | A. Molle | C. Martella
Source: MetalMat (article, 2026-01-03)
Field: Materials Science — Materials Chemistry

Two‐Dimensional Transition Metal Dichalcogenides Properties Enhanced by Nano‐ and Micro‐Scale Shape Control ABSTRACT The outstanding properties of two‐dimensional (2D) materials such as transition metal dichalcogenides (TMDs) make them ideal candidates for a wide range of applications in nanotechnology. Beyond their flat 2D nature, reshaping TMD structures in three‐dimensional (3D) space further demonstrates their exceptional versatility and reconfigurability. Indeed, manipulating the shape of TMDs by applying strain, patterning, or conformal growth on substrates enables precise control over their properties. In this review, we introduce the concept of “shape control” as a unifying framework that encompasses diverse strategies, such as controlled synthesis, strain and phase engineering, wrinkling, and nanopatterning, which are linked by their common impact on the morphology of TMDs across multiple length scales. By modifying the shape of TMDs, these approaches enable tailored property modulation, opening new opportunities in electronics, photonics, energy conversion, sensing, and beyond. We critically assess the most relevant methodologies, discuss their underlying mechanisms, and highlight the challenges and prospects for advancing shape‐engineered TMDs toward their full technological potential. Transition metal ; Ideal (ethics) ; Property (philosophy) ; Control (management) ; Space (punctuation) ; Key (lock) ; Nanoelectronics 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials ; Advanced Materials and Mechanics
Authors: Zheyu Zhang | Bonghyun Jo | Wenning Chen | Kelvian T. Mularso | Hyun Suk Jung
Source: ACS Omega (article, 2026-02-27)
Field: Materials Science — Materials Chemistry

Advances in Doping Modification and Processing of Diamond-like Carbon Coatings: A Review This review provides an overview of the fundamental properties and classification of diamond-like carbon (DLC) coatings, exploring how artificial intelligence (AI) can be leveraged to optimize coating performance in light of recent advancements. It then delves into a detailed discussion on the modification of DLC coatings through the doping of various elements, encompassing modifications ranging from tribological to biological to optical aspects. Furthermore, it consolidates and compares findings from prior research to illustrate the impact of different variables, such as the type of dopant elements, proportion of dopants, and doping methods, on DLC coatings. Finally, we summarize the preparation methods for DLC coatings based on the research papers of the last 10 years and outline their respective advantages and disadvantages. Dopant ; Doping ; Carbon fibers ; Coating ; Diamond-like carbon Diamond and Carbon-based Materials Research ; Adsorption, diffusion, and thermodynamic properties of materials ; Carbon Nanotubes in Composites
Authors: Filippo Bigi | Paolo Pegolo | Arslan Mazitov | Michele Ceriotti
Source: ArXiv.org (article, 2026-01-22)
Field: Materials Science — Materials Chemistry

Pushing the limits of unconstrained machine-learned interatomic potentials Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to fulfill a number of physical laws exactly, from geometric symmetries to energy conservation. Evidence is mounting that relaxing some of these constraints can be beneficial to the efficiency and (somewhat surprisingly) accuracy of MLIPs, even though care should be taken to avoid qualitative failures associated with the breaking of physical symmetries. Given the recent trend of scaling up models to larger numbers of parameters and training samples, a very important question is how unconstrained MLIPs behave in this limit. Here we investigate this issue, showing that -- when trained on large datasets -- unconstrained models can be superior in accuracy and speed when compared to physically constrained models. We assess these models both in terms of benchmark accuracy and in terms of usability in practical scenarios, focusing on static simulation workflows such as geometry optimization and lattice dynamics. We conclude that accurate unconstrained models can be applied with confidence, especially since simple inference-time modifications can be used to recover observables that are consistent with the relevant physical symmetries. Observable ; Benchmark (surveying) ; Usability ; Simple (philosophy) ; Workflow ; Physical system ; Lattice (music) Machine Learning in Materials Science ; Quantum many-body systems ; Advanced Electron Microscopy Techniques and Applications
Authors: Neeraj Kumar | Nishu Devi | Rashi Gusain | Patryk Wojciak | Safa Polat | Shayan Seyedin
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Asymmetric fibre supercapacitors for sustainable energy storage in next-generation soft textile wearables Asymmetric fibre supercapacitors (AFSCs) offer higher voltages and energy densities than symmetric designs. This review discusses electrode materials, fabrication technologies, device designs, and future outlooks of AFSCs for soft textile wearables. Supercapacitor ; Wearable computer ; Energy storage ; Textile ; Wearable technology ; Energy (signal processing) Supercapacitor Materials and Fabrication ; Fiber-reinforced polymer composites ; Aerogels and thermal insulation
Authors: Shichao Zhao | Yuanyuan Jing | Xiaoxiao He | Fengting Li
Source: npj Materials Degradation (article, 2026-01-13)
Field: Materials Science — Materials Chemistry

Effect of electrochemical water treatment processes on carbon steel corrosion in urban water supply system Electrochemical water treatment processes (EWTPs) are widely applied in the fields of urban and industrial water treatment. However, there are few reports on the corrosion problem of metal caused by the electrolysis process. This study undertook a comprehensive exploration of the long-term corrosion behavior of EWTP on carbon steel (CS) equipment under diverse working voltages and elucidated its corrosion mechanism. This study indicated that the severity of general corrosion, including pitting corrosion and electrochemical corrosion increases proportionally with the elevation of the working voltage. Among these, the most severe pitting corrosion rate has increased by 4.8 times. The primary corrosion mechanism lies in the fact that the ClO- formed through the anodic oxidation of Cl- in EWTP reduces the energy barrier for the corrosion reaction of Fe atoms. The secondary mechanism is that the reduction in the content of CaCO3 in the corrosion products decreases the protective effect, and the decrease in solution pH is conducive to the occurrence of corrosion reactions. This study holds significant guiding implications for the corrosion risk assessment of metal equipment, pipelines, structures in water supply systems that adopt EWTP and the development of relevant corrosion control technologies. Corrosion ; Carbon steel ; Pitting corrosion ; Electrolysis ; Electrochemistry ; Anode ; Water supply Corrosion Behavior and Inhibition ; Water Treatment and Disinfection ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Enoch Elorm Anthonio | Hang Sik Kim | Balakrishnan Kirubasankar | Junsu Kim | Hai Phuong Duong | Hayoung Ko | Sang‐Hyeok Yang | H. J. Kim | Laud Anim Adofo | Andrew Ben‐Smith | Su Jin Lee | Soo Min Kim | Young‐Min Kim | Young‐Kyu Han | Ki Kang Kim
Source: Advanced Functional Materials (article, 2026-02-10)
Field: Materials Science — Materials Chemistry

Seed‐Assisted Substitutional Doping of the Late 3d‐Transition Metals in Transition Metal Dichalcogenides ABSTRACT Substitutional doping is essential for tuning the physicochemical properties of 2D transition metal dichalcogenides (TMDs), enabling applications in electronics and catalysis. While early transition metals (TMs) such as Nb and V can be readily incorporated into TMDs lattices, doping with the late 3d TMs such as Ni, Cu, and Zn remains challenging due to their high doping formation energies and low thermodynamic solubility. Here, we present a seed‐assisted doping strategy in which Nb serves as an early TM seed dopant to facilitate the incorporation of late 3d TMs during chemical vapor deposition growth. The introduction of Nb seeds significantly enhances doping efficiency in WS 2 , achieving concentrations up to 4.3 at. % for Ni, 3.4 at. % for Cu, and 1.3 at. % for Zn. These values significantly exceed the doping levels achieved without seed dopants. First‐principles calculations reveal that Nb induces sulfur vacancy formation, thereby lowering the doping formation energies for Ni, Cu, and Zn. Furthermore, the doped WS 2 exhibits enhanced catalytic performance in the hydrogen evolution reaction. This seed‐assisted approach provides a scalable and effective platform for late 3d TM doping in TMDs, including MoS 2 , expanding their compositional tunability and enabling new functionalities for electronic and catalytic applications. Doping ; Transition metal ; Dopant ; Chemical vapor deposition ; Catalysis ; Hydrogen 2D Materials and Applications ; Catalysis and Hydrodesulfurization Studies ; Chalcogenide Semiconductor Thin Films
Authors: Prem K. R. Podupu | Anish V. Dighe | Rajan R. Bhawnani | Meenesh R. Singh
Source: CrystEngComm (article, 2026-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Toward dynamic crystal structure prediction: integrating thermodynamic and kinetic modeling This article reviews the transition from static crystal structure prediction (CSP) to dynamic multiscale frameworks that delineate self-assembly, nucleation, and growth. A unified strategy for the prediction of polymorphs and morphology is outlined. Crystal structure ; Kinetic energy ; Crystal structure prediction ; Crystal (programming language) ; Material properties ; Molecular dynamics Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Machine Learning in Materials Science
Authors: Muhammad Amjad | Ismat Bibi | Munawar Iqbal | Shagufta Kamal | Ghulam Mustafa | Shazia Nouren | Babar Taj | Nosheen Nazar | Norah Alwadai | Arif Nazir
Source: Journal of Sol-Gel Science and Technology (article, 2026-02-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Interfacial coupling-driven enhancement of capacitance in MnFe₂O₄/NiO nanocomposites synthesized via sol–gel auto-combustion The development and optimization of high-performance electrode materials are crucial for the progress of next-generation supercapacitors (SCs). Extending our previous study in which pure manganese ferrite (MnFe₂O₄, MF), nickel oxide (NiO, NO) and MnFe₂O₄/NiO (MF/NO₁–₄) nanocomposites (NCs) were prepared by sol–gel auto-combustion technique and extensively studied for their structural, morphological, optical, magnetic and photocatalytic properties; the present study is aimed to further investigation on its electrochemical performance. Detailed electrochemical studies ferroelectric, dielectric, AC conductivity (σAC), cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), and current–voltage (I–V) analyses were performed without any modification. Ferroelectric characterization showed that the remanent (Pᵣ) and maximum polarization (Pmax) for MF and NO were 18.36 μC cm⁻²/4.12 μC cm⁻², respectively, whereas adding more MF significantly enhanced long-range ordering of Pmax up to 29.50 μC cm⁻². The dielectric analysis showed the composition-dependent enhancements and the AC conductivity followed Jonscher’s universal power law, indicating a better charge transport mechanism at higher frequency. It was found that the MF/NO-4 achieved a high specific capacitance of 450 F/g, which is 76.12% higher than the pristine material and excellent cyclic stability (74.6% after 2000 cycles) in GCD tests. CV results also confirmed its excellent pseudocapacitive performance (694 F/g). This work uniquely highlights an interfacial-coupling driven correlation between ferroelectric/dielectric behavior and electrochemical performance, which has not been reported previously for MF/NO-4 NCs. The superior electrochemical performance is attributed to the synergistic coupling of MF and NO phases, which promotes redox kinetics, ion diffusion, and structural integrity. This work indicates the potential use of MF/NO-4-based NCs as advanced electrode materials toward high-efficiency energy storage. Nanocomposite ; Cyclic voltammetry ; Electrochemistry ; Capacitance ; Supercapacitor ; Conductivity ; Electrode ; Dielectric spectroscopy Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Magnetic Properties and Synthesis of Ferrites
Authors: Chaithanya Purushottamm Purushottam Bhat | Pranav Suryawanshi | Aditya Guneja | Debashis Bandyopadhyay
Source: Materials Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Unveiling the adsorption and electronic interactions of drugs on 2D graphsene: insights from DFT and machine learning approaches We developed a hybrid ML-DFT framework for rapid screening of drug-nanomaterial interactions (MAE 0.075 eV, DFT-validated). PDOS/Bader analyses reveal charge transfer/coupling mechanisms, enabling scalable ML-driven nanomaterial therapeutics design. Charge (physics) ; Scalability ; Adsorption ; Artificial neural network Boron and Carbon Nanomaterials Research ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Mingqing Hua | Ying Yan | S. Zhang | Shuqin. Liang | Jiacheng Li | Huifang Cheng | Yan Huang | Jixing Liu | Wenshuai Zhu
Source: Engineered Science (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Enhanced Tetracycline Hydrochloride Adsorption from Wastewater by Magnesium–Copper–Iron Layered Double Hydroxide Magnesium–copper–iron layered double hydroxide adsorbents with well-defined layered structures demonstrated excellent recyclability and structural stability, maintaining over 90% removal efficiency after five cycles. Adsorption ; Wastewater ; Hydroxide ; Layered double hydroxides ; Sodium hydroxide Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Phosphorus and nutrient management