jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Soichi Shirai | Shih-Chun Tseng | Hokuto Iwakiri | Takahiro Horiba | Hirotoshi Hirai | Sho Koh
Source: ACS Omega (article, 2025-08-27)
Field: Chemistry — Spectroscopy

Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations Using Multireference Perturbation Theory: Application to Aromatic Molecules Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum devices and allows CI calculations to be performed with the selected configurations on classical computers. In principle, the QSCI algorithm can take advantage of the ability to handle large configuration spaces while reducing the negative effects of noise on the calculated values. At present, QSCI calculations are limited by qubit noise during the input state preparation and measurement processes, restricting them to small active spaces. These limitations make it difficult to perform calculations with quantitative accuracy. The present study demonstrates a computational scheme based on multireference perturbation theory calculations on a classical computer, using the QSCI wave function as a reference. This method was applied to ground and excited state calculations for two typical aromatic molecules, naphthalene and tetracene. The incorporation of the perturbation treatment was found to provide improved accuracy. Extension of the reference space based on the QSCI-selected configurations as a means of further improvement was also investigated. Multireference configuration interaction ; Perturbation theory (quantum mechanics) ; Full configuration interaction ; Configuration interaction ; Computational chemistry ; Molecule ; Physics ; Quantum mechanics ; Chemistry Molecular spectroscopy and chirality ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Shuai Yang | Jialin Wang | Dongchen Tan | Nan Sun | Haohao Shi | Sheng Bi | Chengming Jiang
Source: Advanced Materials Technologies (review, 2025-06-08)
Field: Materials Science — Materials Chemistry

A Review of MXene Memristive Networks: Atomic‐Scale Engineering to Neuromorphic System Integration Abstract With the ever‐growing demands of artificial intelligence and big data, the advancement of the conventional von Neumann framework is increasingly hindered by limitations in memory and power consumption. The human brain's energy‐efficient neural mechanisms (e.g., synaptic plasticity) have driven innovations in brain‐inspired computing architectures. Inspired by this, memristors, especially those containing MXenes, can efficiently simulate low‐power, high‐performance synaptic behaviors. MXenes are known for their tunable surface chemistry and excellent electrical conductivity, enabling the fabrication of superior neuromorphic components under ambient conditions. This study elucidates the effectiveness of MXene memristors in simulating synaptic plasticity and adaptive learning, thoroughly examines the challenges in advancing neuromorphic systems, and outlines future directions, thereby providing new possibilities for revolutionizing artificial intelligence and computing technologies. Neuromorphic engineering ; Atomic units ; Scale (ratio) ; Materials science ; Memristor ; Computer science ; Computer architecture ; Nanotechnology ; Artificial neural network ; Engineering ; Electronic engineering ; Physics ; Artificial intelligence MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Weicong Fu | Tian Huang | Yixin Wang | Jing Zhao | Jianliang Shen | Qining Yang
Source: Journal of Nanobiotechnology (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

Simple-synthesis VO₂ nanoparticles as robust nanozymes for synergistic antibacterial therapy and abscess repair Multidrug resistant (MDR) bacterial infections, particularly those involving methicillin-resistant Staphylococcus aureus (MRSA), pose a grave threat to global population health, necessitating novel therapeutic approaches capable of circumventing existing resistance mechanisms. Biomimetic enzymes, which generate bactericidal reactive oxygen species (ROS) by mimicking natural enzyme activity, represent a highly promising solution. This study reports a straightforward one-step synthesis method for vanadium dioxide (VO₂) nanoparticles, which function as potent biomimetic enzymes exhibiting both oxidase-like and peroxidase-like activities. When combined with near-infrared laser irradiation (808 nm, 1 W/cm²) for photothermal therapy (PTT), these VO₂ nanoparticles not only mediate local hyperthermia with a photothermal conversion rate of up to 36.9%, but also significantly enhance ROS generation through biomimetic catalysis. This achieves potent synergistic effects between photothermal therapy and chemodynamic therapy (CDT). This combined therapy exhibits potent antibacterial activity against suspended methicillin-resistant Staphylococcus aureus (MRSA) and effectively disrupts preformed biofilms. Furthermore, in a subcutaneous abscess mouse model, VO₂-mediated PTT-CDT treatment efficiently eradicated bacteria, alleviated local inflammation, promoted tissue repair and angiogenesis. In summary, this readily synthesised VO₂ nanozyme system offers an efficient and translatable therapeutic strategy for tackling challenging multidrug-resistant bacterial infections. Photothermal therapy ; Staphylococcus aureus ; Reactive oxygen species ; Population ; Nanoparticle ; Combination therapy ; Antibiotics ; Photodynamic therapy Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Vanadium and Halogenation Chemistry
Authors: Matúš Kaintz | Antonio Cammarata
Source: Physical Review Applied (article, 2025-05-12)
Field: Materials Science — Materials Chemistry

Engineering defect clustering in diamond-based materials for technological applications via quantum mechanical descriptors Dopant-dopant and dopant-vacancy complexes in diamond can be exploited for the development of quantum computers, single-photon emitters, high-precision magnetic field sensing, and nanophotonic devices. While some dopant-vacancy complexes such as nitrogen- and silicon-vacancy centers are well studied, studies of other dopant and/or vacancy clusters are focused mainly on defect detection, with minimal investigation into their electronic features or how to tune their electronic and optical properties for specific applications. To this aim, we perform a thorough analysis of the coupled structural and electronic features of different dopant-dopant and dopant-vacancy cluster defects in diamond by means of first-principles calculations. We find that doping with <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:mi>p</a:mi></a:math>-type (<c:math xmlns:c="http://www.w3.org/1998/Math/MathML" display="inline"><c:mi>n</c:mi></c:math>-type) dopant does not always lead to the creation of <e:math xmlns:e="http://www.w3.org/1998/Math/MathML" display="inline"><e:mi>p</e:mi></e:math>-type (<g:math xmlns:g="http://www.w3.org/1998/Math/MathML" display="inline"><g:mi>n</g:mi></g:math>-type) diamond structures, depending on the kind of cluster defect. We also identify the quantum mechanical descriptors that are most suitable to tune the electronic band gap about the Fermi level for each defect type. Finally, we propose how to choose suitable dopant atomic types, concentrations, and geometric environments to fabricate diamond-based materials for several technological applications such as electrodes, transparent conductive materials, intermediate-band photovoltaics, and multicolor emitters, among others. Diamond ; Cluster analysis ; Quantum ; Materials science ; Nanotechnology ; Engineering physics ; Computer science ; Physics ; Artificial intelligence ; Composite material ; Quantum mechanics Diamond and Carbon-based Materials Research ; Electronic and Structural Properties of Oxides ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Hanyu Liu | Linggang Zhu | Jian Zhou | Zhimei Sun
Source: npj Computational Materials (article, 2025-12-12)
Field: Materials Science — Materials Chemistry

Competing sublattice short-range orders and gap state engineering in multicomponent transition-metal dichalcogenide Discovering new materials with desirable band gap and gap state is a central task in the semiconductor community, primarily relying on composition modulation. In this work, by employing atomic simulations, using transition-metal dichalcogenide Re0.5Nb0.5(S0.5X0.5)2 (X=Se, Te) monolayer as an example, we present an alternative avenue for gap state engineering via leveraging diverse chemical short-range orders (SROs). It is found the electronic state contributed by the SRO motif tends to be occupied and may merge with the valence band, yielding a clean band gap in these multicomponent systems. On the contrary, the energy unfavorable local configurations, can produce localized states. The chemical environment in the chalcogen sublattice which has negligible influence on the band gap size can further fine-tune the gap states. The strong coupling of multiple short-range orders and gap states revealed in our work unlock the potential application of a vast family of multicomponent semiconductors. Band gap ; Merge (version control) ; Chalcogen ; Semiconductor ; Monolayer ; Semimetal ; Wide-bandgap semiconductor ; Valence (chemistry) 2D Materials and Applications ; Crystal Structures and Properties ; Inorganic Chemistry and Materials
Authors: Ke Jiang | Huizhen Feng | Manna Gu | Xufeng Jing | Chenxia Li
Source: Photonics (article, 2025-09-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research Progress on Tunable Absorbers for Various Wavelengths Based on Metasurfaces In complex electromagnetic environments, traditional static absorbers struggle to meet dynamic control requirements. Tunable absorbers based on metasurfaces have emerged as a research hotspot due to their ability to flexibly control electromagnetic wave properties. This paper provides a systematic review of research progress in tunable absorbers across the microwave, terahertz, and infrared bands, with a focus on analyzing the physical mechanisms, material systems, and performance characteristics of five dynamic control methods: electrical control, magnetic control, optical control, temperature control, and mechanical control. Electrical control achieves rapid response through materials such as graphene and varactor diodes; magnetic control utilizes ferrites and other materials for stable tuning; optical control relies on photosensitive materials for ultrafast switching; temperature control employs phase-change materials for large-range reversible regulation; and mechanical control expands tuning freedom through structural deformation. Research indicates that multi-band compatibility faces challenges due to differences in structural scale and physical mechanisms, necessitating the integration of emerging materials and synergistic control strategies. This paper summarizes the core performance metrics and typical applications of absorbers across various bands and outlines future development directions such as multi-field synergistic control and low-power design, providing theoretical references and technical pathways for the development of intelligent tunable absorber devices. Ultrashort pulse ; Graphene ; Electromagnetic shielding ; Electromagnetic radiation ; Temperature control ; Metamaterial ; Varicap ; Wavelength Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Xiaoxin Chen | Wenwen Ma | Guoju Yang
Source: Catalysts (article, 2025-06-11)
Field: Materials Science — Materials Chemistry

Microenvironment Regulation in Zeolite-Based Catalysts for Selective Oxidation of Aromatic VOCs Aromatic volatile organic compounds (VOCs) pose significant environmental and public health risks due to their toxicity, carcinogenicity, and role as precursors of hazardous secondary pollutants. Zeolite-based metal catalysts, with their well-defined microporous structures, tunable acidity, and high thermal stability, have shown promise in the catalytic oxidation of aromatic VOCs. However, the influence of the zeolite microenvironment on supported metal active sites remains insufficiently understood, limiting the rational design of advanced catalysts. This review highlights how microenvironmental parameters—including pore architecture, acid site distribution, framework composition, and surface/interface engineering—can be modulated to enhance adsorption, oxygen activation, and metal–support interactions. Advances in hierarchical porosity, heteroatom substitution, and surface hydrophobicity are discussed. This review provides a framework for the development of next-generation zeolite-based catalysts and offers strategic guidance for advancing microenvironment-controlled catalysis in sustainable environmental remediation. Zeolite ; Catalysis ; Chemistry ; Environmental chemistry ; Chemical engineering ; Environmental science ; Organic chemistry Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Catalysis and Oxidation Reactions
Authors: Natan Rychłowicz | Jakub Karcz | Alina Szukalska | Rafał Wysokiński | B. Sahraoui | Jarosław Myśliwiec | Przemysław Kula
Source: ChemRxiv (preprint, 2025-06-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning mesomorphic, spectral and nonlinear optical behavior in chalcogenophene triads: the role of oxygen, sulfur, and selenium. Understanding structure-property relationships is essential for the rational design of new chemical compounds and functional materials. Here, we report the synthesis of nine new compounds incorporating oxygen (O), sulfur (S), or selenium (Se) as the chalcogen atom in the five-membered heterocycle central unit, together with a variable terminal chain. This systematic study investigates their mesomorphic properties, along with UV-Vis and fluorescence spectroscopy, as well as third-order nonlinear optical properties. Furan-based derivatives show exceptional spectral characteristics, emitting in the deep-blue region with high fluorescence quantum yields and strong third-order non-linear optical responses, despite limited mesomorphism. In contrast, thiophene- and selenophene-based compounds demonstrate a much stronger tendency to form mesophases, with their spectral and optical properties being significantly influenced by the nature of the heavy heteroatom. These findings underscore the critical role of heteroatom selection in modulating both molecular self-assembly and photophysical properties. Selenium ; Sulfur ; Oxygen ; Nonlinear optical ; Nonlinear system ; Materials science ; Chemistry ; Physics ; Organic chemistry ; Metallurgy Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Porphyrin and Phthalocyanine Chemistry
Authors: Liangduo Li | Xujing Zhang | Yan Xu | Zongheng Shao | Jiahao Ma | Tao Zhu
Source: Materials (article, 2025-02-11)
Field: Materials Science — Biomaterials

Preparation and Performance Study of Dual-Network Photo-Curable Conductive Silk Fibroin Composite Hydrogel The printing precision of hydrogels directly determines the mechanical and electrical performance of scaffolds. In this study, poly(3,4-ethylenedioxythiophene)-poly (styrenesulfonate) (PEDOT:PSS) was directly compounded with glycidyl methacrylate-modified silk fibroin (Sil-MA) through a one-pot method to increase the solid content of the printing ink, enhancing its mechanical, electrical, and printability properties. A dual-network photo-curable conductive silk fibroin composite hydrogel (CDMA) was successfully prepared. The results show that the introduction of PEDOT:PSS significantly improved the conductivity of the hydrogel. (The bandgap decreased from 2.36 eV to 1.125 eV, and the maximum conductivity reached 0.534 S/m.) It also enhanced the microscopic 3D network density and mechanical properties of the hydrogel (compressive modulus up to 192 kPa). Moreover, the hydrogel demonstrated good stability during cyclic stability testing, providing a new approach to developing materials capable of high-precision printing with stable electrical performance. Materials science ; Fibroin ; Composite material ; Composite number ; PEDOT:PSS ; Self-healing hydrogels ; Glycidyl methacrylate ; SILK ; Conductivity ; Electrical conductor ; Polymer ; Polymer chemistry ; Polymerization Silk-based biomaterials and applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Jeongho Joo | Andrea Koid | Hanee Kim | Antara Ghosh | Seayoung Lee | Mia Sheshova | Tania J. Lupoli
Source: Biochemistry (review, 2025-08-20)
Field: Chemistry — Organic Chemistry

Biochemical Applications of Microbial Rare Glycan Biosynthesis, Recognition, and Sequencing While humans utilize approximately ten building blocks, hundreds of "rare" sugars exist, which are absent in mammals but present in microbes, plants, and other natural sources. In addition to the common sugars found across organisms, more than 700 different rare monosaccharides exist, many of which are prokaryote-specific and utilized across bacteria to decorate natural products and various other glycoconjugates. As the outer glycocalyx layer of bacterial cells is composed of glycolipids, glycoproteins, and polysaccharides, rare sugars are enriched on the cell surface and are major components of structures known to mediate interactions with other cells and the environment. Despite their importance in biology, there remain many open questions in the field of biochemistry regarding the biosynthesis and functions of rare sugars. This perspective highlights ongoing biochemical work on prokaryotic rare sugars, including approaches to study the incorporation of rare sugars into cellular glycans, to develop chemical and enzymatic routes for generating rare sugar probes and glycans, and to analyze rare sugar-protein interactions. Opportunities to improve the sequencing efforts of microbial glycans through experimental and computational approaches are also discussed, along with potential therapeutic applications of rare sugar-containing molecules. In covering these topics, we emphasize tools that have not yet been utilized to study rare sugars but may be used for future approaches that will expand our knowledge of their distinct roles in microbes and the interplay between pathogens and their hosts. Glycan ; Biosynthesis ; Computational biology ; Biochemistry ; Chemistry ; Biology ; Gene ; Glycoprotein Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Microbial Metabolites in Food Biotechnology
Authors: Guru Prakash Neupane | Rahul K Salaria
Source: Journal of Materials Chemistry C (article, 2025-11-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Improving SERS sensitivity <i>via</i> hot spots and control of molecular orientation Surface-enhanced Raman spectroscopy (SERS) is a high-throughput, surface-sensitive and label-free analytical technique that provides the molecular fingerprints of bio/chemical analytes. Sensitivity (control systems) ; Raman spectroscopy ; Orientation (vector space) ; Spectroscopy ; Hot spot (computer programming) ; Analytical Chemistry (journal) Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Vasyl Shvalya | Andrii Breus | Oleg Baranov | Damjan Vengust | Janez Zavašnik | Uroš Cvelbar
Source: Small (article, 2025-09-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasma‐Tunable Metasurfaces for SERS Nanosensing of Hazardous Chemicals The demand for rapid, field-deployable detection of hazardous substances has intensified the search for plasmonic sensors with both high sensitivity and fabrication simplicity. Conventional approaches to plasmonic substrates, however, often rely on lithographic precision or complex chemistries limiting scalability and reproducibility. Here, a facile, one-step synthesis of vertically aligned 2D nanosheets composed of intergrown Cu<sub>2</sub>O/CuO crystallites is presented, fabricated via oxygen plasma discharge on copper substrates. Decorated with a discontinuous Ag nanoparticle layer, the substrates serve as high-performance plasmonic metasurface exhibiting nanomolar sensitivity of explosive molecules, with detection limits as low as 4-5 nm for tetryl and 2-3 nm for HMX under 488 nm excitation. Importantly, the SERS (Surface enhanced Raman scattering) activity expands into a broad spectral range (488, 535, 633 nm), enabled by the formation of plasmonic "hotspots" network within nanoparticle gaps, crevices, that cumulatively boost SERS signal. A pronounced red-shift in the symmetric NO<sub>2</sub> stretching mode of tetryl is further demonstrated, attributed to LUMO-mediated charge transfer from the Ag Fermi level-highlighting the need for laser- and substrate-sensitive interpretation of vibrational data. Together, these findings advance the rational design of low-cost, reproducible SERS substrates for trace chemical detection, with potential for integration into autonomous sensing platforms. Plasmon ; Explosive material ; Plasmonic nanoparticles ; Nanoparticle ; Fabrication ; Raman spectroscopy ; Limiting Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Copper-based nanomaterials and applications
Authors: Laura Bulgariu
Source: Preprints.org (preprint, 2025-09-01)
Field: Materials Science — Materials Chemistry

Ecological Synthesis of Precious Metal Nanoparticles: Harnessing the Potential of Marine Algae Biomass The synthesis of precious metal nanoparticles (PM-NPs) is an important field of research that has expanded significantly in recent decades due to their numerous applications. Therefore, research has been directed toward developing green methods for the synthesis of such nanoparticles that are simple, safe, eco-friendly, efficient and sustainable. In this context, the use of marine algae biomass for the green synthesis of PM-NPs can be a viable large-scale alternative, as algae are easy to cultivate, have a rapid growth rate, and are widely distributed across many regions of the globe. The reduction of precious metal ions takes place at the surface of algae biomass particles, and the characteristics of the resulting precious metal nanoparticles depend on the experimental conditions (pH, amount of algae biomass, contact time, etc.), as well as on the type of algae biomass and the speciation form of the metal ions in the solution. All these factors significantly influence the properties of precious metal nanoparticles, and their understanding allows the development of synthesis strategies that can be applied on a large scale. The aim of this review is to provide a comprehensive overview of how PM-NPs can be synthesized using algae biomass. The importance of experimental conditions (such as pH, contact time, amount of biomass, type of algal biomass, temperature, etc.) on the synthesis efficiency, as well as the elementary steps involved in the synthesis, are also discussed in this study. Particular attention has been paid to the methods used for characterizing PM-NPs, as they provide crucial data regarding their structure and composition. These aspects are essential for identifying the practical applications of PM-NPs. Biomass (ecology) ; Precious metal ; Algae ; Nanotechnology ; Environmental science ; Ecology ; Business ; Metal ; Materials science ; Biology ; Metallurgy Nanoparticles: synthesis and applications