jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Liying Cui | Yin Zheng
Source: Molecules (article, 2026-02-26)
Field: Chemistry — Organic Chemistry

Recent Advances in Organocatalytic Kinetic Resolution for the Synthesis of Axially Chiral Compounds Axially chiral compounds, indispensable in asymmetric catalysis, drug discovery, and materials science, have witnessed transformative advancements in synthesis through organocatalytic kinetic resolution (OKR) over the past decade. This review systematically dissects the latest achievements (2010-2025) in OKR, focusing on catalyst design, mechanistic insights, substrate diversification, and synthetic applications across C-C biaryl, C-N heterobiaryl, and olefinic axially chiral frameworks. By harnessing non-covalent interactions, OKR has emerged as a powerful strategy to overcome the challenges of low rotational barriers and limited stereocontrol, offering sustainable and enantioselective access to privileged chiral scaffolds. Furthermore, the current challenges and future prospects in this rapidly evolving field are assessed. Kinetic resolution ; Enantioselective synthesis ; Chirality (physics) ; Catalysis ; Organocatalysis ; Substrate (aquarium) ; Axial symmetry ; Transformative learning Axial and Atropisomeric Chirality Synthesis ; Asymmetric Synthesis and Catalysis ; Synthesis and Properties of Aromatic Compounds
Authors: Sungyeon Kim | Jeongin Yeo | Hongsik Jeong | Joonki Suh
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Counter-doping in two-dimensional transition-metal dichalcogenides: flipping native polarity and beyond Two-dimensional (2D) transition-metal dichalcogenides (TMDs) hold immense promise for next-generation nanoelectronics and optoelectronics, yet their technological viability hinges on reliable control over the carrier type and concentration. In practice, most TMDs exhibit their own characteristic native polarity set by intrinsic point defects and unintentional impurities, which fix the Fermi level and frustrate subsequent extrinsic doping approaches. That is, such native donors and acceptors not only define the as-grown electronic ground state, but also complicate attempts at deliberate carrier modulation, often yielding unstable, hysteretic, or spatially non-uniform doping profiles. This mini-review first clarifies the defect-driven origin of native polarity in representative semiconducting TMDs by connecting characteristic vacancy and impurity states to experimentally observed conduction behaviors. We then survey main extrinsic doping strategies, including surface and remote charge transfer, chemical intercalation, and substitutional incorporation. While each approach presents distinct trade-offs regarding stability, controllability and device compatibility, we argue that substitutional doping, where dopant atoms replace host lattice sites, stands out as the most robust route for stable polarity control. We specifically highlight such substitutional counter-doping, where intentional dopants override the native-defect-imposed Fermi level and flip the intrinsic carrier type, and discuss how it enables diverse device applications ranging from complementary logic and low-resistance contacts to emerging optoelectronic and neuromorphic functionalities. We conclude by outlining the key remaining issues, such as dopant activation efficiency, interfacial coupling, and wide-range carrier modulation, to guide the future developments of 2D semiconductor platforms. Dopant ; Doping ; Polarity (international relations) ; Semiconductor ; Nanoelectronics ; Fermi level ; Neuromorphic engineering ; Impurity 2D Materials and Applications ; Graphene research and applications ; Strong Light-Matter Interactions
Authors: S Joshi | Sanjeev Kumar | B Pant | H Barti
Source: International Journal of Drug Delivery Technology (article, 2026-01-21)
Field: Chemistry — Physical and Theoretical Chemistry

Drug-Nutraceuticals Cocrystals: Advancing Biopharmaceutical and Therapeutic Performance A drug molecule's physicochemical attributes like its bulk characteristics, solubility, dissolution, mechanical properties and stability are critical determinant of their bioavailability and therapeutic performance, yet often pose serious challenges during formulation development. Cocrystallization offers a unique approach to address these challenges by forming crystalline complexes of an Active Pharmaceutical Ingredient (API) with a suitable conformer, typically a Generally Recognized as Safe (GRAS) compound, in a defined stoichiometric ratio. Unlike salt forms, cocrystals are stabilized by interactions that are non-covalent in nature, like van der Waals forces, hydrogen bonds and π-π stacking, enabling modulation of key drug properties including solubility, permeability, dissolution, compressibility and stability. Nutraceuticals have emerged as promising conformers, offering dual benefit of altering physicochemical properties of API while also providing antioxidant and anti-inflammatory effects. This review highlights recent advances in the design, synthesis and characterization of drug-nutraceutical cocrystals. Exploring the ongoing formulation development and approved market products, the review highlights the potential of drug-nutraceutical cocrystals in advancing personalized medicine. Biopharmaceutical ; Active ingredient ; Drug ; Nutraceutical ; van der Waals force ; Bioavailability ; Drug delivery Crystallography and molecular interactions ; Supramolecular Chemistry and Complexes ; Crystal structures of chemical compounds
Authors: Diva Santos | A. Margarida Teixeira | M. Leonor Sousa | Andréa Marinho | Clara Sousa
Source: Textiles (article, 2026-03-18)
Field: Chemistry — Analytical Chemistry

Exploring Textile Fibre Characterisation: A Review of Vibrational Spectroscopy and Chemometrics The identification/classification of textile fibres is essential in manufacturing, forensic science, cultural heritage preservation, and recycling. Conventional methods, including solubility tests, optical microscopy, and chromatographic techniques, are often destructive, labour-intensive, and limited in scope. Vibrational spectroscopy, particularly near-infrared (NIR), Fourier-transform infrared (FTIR), and Raman spectroscopy, has emerged as a rapid, non-destructive, and accurate alternative for fibre analysis. However, multi-composition textiles, dyes, finishing agents, and ageing effects frequently cause overlapping spectral features, hampering direct interpretation. This review examines the combined use of vibrational spectroscopy and chemometrics for textile fibre discrimination. It critically evaluates the performance of different spectroscopic techniques in classifying natural, synthetic, and blended fibres. The role of multivariate analysis methods, such as PCA, PLS, LDA, SIMCA, and machine learning algorithms, in improving spectral interpretation and classification accuracy is highlighted. Key factors affecting model robustness, including spectral pre-processing, sample heterogeneity, moisture, and colour, are also discussed. The integration of spectroscopy with chemometrics provides a robust, scalable, and sustainable solution for fibre identification, supporting quality control, fraud detection, and circular economy initiatives. This approach demonstrates significant potential for both research and industrial applications. Chemometrics ; Textile ; Spectroscopy ; Infrared spectroscopy ; Raman spectroscopy ; Near-infrared spectroscopy ; Analytical Chemistry (journal) ; Analytical technique Spectroscopy and Chemometric Analyses ; Dyeing and Modifying Textile Fibers ; Textile materials and evaluations
Authors: Shaobo Yang | Chaochao Cao | Junke Cui | Jianguo Zhang | Song Yan | Yaxin Gu | Zihao Wang | Xinran Li | Jingwen Yang | Yanming Xue | Chengchun Tang
Source: Advanced Functional Materials (article, 2026-01-22)
Field: Materials Science — Materials Chemistry

High Strength ‐ Toughness Hexagonal Boron Nitride Ceramics with Continuous Interface Structure ABSTRACT Hexagonal boron nitride ( h ‐BN) ceramics are attractive candidates for both structural and functional applications. However, the challenges in their inadequate deformability and inherent brittleness have not been significantly addressed. Herein, a type of h ‐BN ceramics (M2B‐700‐1300) with combined superior strength and toughness is fabricated via pre‐pyrolysis, pressure molding, and high‐temperature sintering in sequence. The key to the proposed strategy lies in proactively completing the intense gas‐phase reaction of the precursor during the pre‐pyrolysis stage, thereby forming a homogeneous boron oxynitride intermediate phase and then effectively alleviating structural collapse and pore defects during high‐temperature sintering. The resulting ceramics, with densely stacked nanosheets framework bond‐bridged by amorphous boron oxynitride structure, exhibit robust compressive strength of 439.2 MPa and large deformation of 10.18%. Impressively, it is as high as 5‐8 times that of general h ‐BN ceramics in stress, and far exceeds 4% of traditional ceramics for strain, respectively. The successful synthesis of h ‐BN bulk ceramics with both superior strength and toughness provides potential opportunities for fabrication of other high deformability ceramics. Ceramic ; Toughness ; Brittleness ; Fabrication ; Sintering ; Fracture toughness ; Deformation (meteorology) ; Boron Boron and Carbon Nanomaterials Research ; Advanced ceramic materials synthesis ; MXene and MAX Phase Materials
Authors: Pandit Aditya Rajnikant | S. Chellaiya Thomas Rueshwin | S. Parthiban | R.D. Eithiraj
Source: Advanced Theory and Simulations (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Unveiling the Multifaceted Properties of Zn <sub>3</sub> MoN <sub>4</sub> a Nitride‐Based Compound via DFT and ML Study ABSTRACT A theoretical investigation on the Zn 3 MoN 4 compound was carried out using WIEN2k, DFT‐based code, to calculate the electronic, optoelectronic, and thermal properties of the wurtzite‐based diamond‐like Zn 3 MoN 4 structure. This compound exhibits an orthorhombic structure with the space group Pmn2 1 . The structural, electronic, optoelectronic and thermoelectric properties were calculated within the GGA approximation. As GGA tends to underestimate the band gap, both GGA and the hybrid functional (YS‐PBE0) methods were implemented, yielding indirect band gaps of 2.062 and 3.106 eV, respectively. Band gaps predicted using Extra Trees (2.081 eV) and K‐Nearest Neighbors (2.087 eV) closely matched the DFT value of 2.06 eV for Zn 3 MoN 4 , outperforming Random Forest (1.700 eV), Gradient Boost (1.404 eV) and XGBoost (1.455 eV). From the density of states, it was observed that Mo‐ d and N‐ p orbitals have the major electronic contribution. The calculated optoelectronic properties, including dielectric constants, absorption coefficient, refractive index, reflectivity, and energy loss, suggest promising potential for optoelectronic applications. Additionally, effective mass, exciton binding energy, and exciton Bohr radius were calculated, with the effective mass of holes being greater than that of electrons, signifying holes as the major carriers. The thermoelectric properties were also investigated, including Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit, across the temperature range 0–1000 K. The ZT values were modelled with consistent R 2 and RMSE performance for the aforementioned models. Bohr radius ; Density functional theory ; Band gap ; Exciton ; Electronic band structure ; Orthorhombic crystal system ; Seebeck coefficient ; Thermoelectric effect Boron and Carbon Nanomaterials Research ; Inorganic Chemistry and Materials ; Machine Learning in Materials Science
Authors: Nazia Iram | Ajay Kumar | Ali Raza
Source: Discover Electronics (article, 2026-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ab-initio atomistic analysis of k₂cdsn and rb₂cdsn alloys: structural stability and optoelectronic characteristics This manuscript presents an ab initio investigation of the fundamental properties of the full Heusler alloys K₂CdSn and Rb₂CdSn, to assess their structural stability and optoelectronic characteristics. Using density functional theory (DFT), the structural, electronic, and optical properties of these compounds were systematically explored. The structural analysis confirmed their mechanical stability and crystallographic integrity within the full Heusler phase. Electronic band-structure calculations demonstrated semiconducting properties with appropriate band-gap characteristics, suggesting possibilities for solar energy harvesting. The optical properties, comprising the dielectric constant, absorption coefficient, optical conductivity, refractive index, reflectivity, and energy loss function, have been meticulously analysed. The findings demonstrate significant optical absorption in the visible spectrum, an elevated dielectric response, and advantageous charge-transport properties, endorsing their use in next-generation photovoltaic devices, as the material effectively maintains photogenerated charge-carrier transport with minimal energy loss. The findings offer atomistic-level insights into K₂CdSn and Rb₂CdSn, underscoring its potential as candidate materials for next-generation solar systems. Structural stability ; Absorption (acoustics) ; Dielectric ; Density functional theory ; Photovoltaic system ; Ab initio ; Stability (learning theory) Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications
Authors: Bo Jiang | Binbin Chen | Hongxun Gao | Jun Huang | Xiao Liu | Mingjie Ma | Yajie Alison Wang
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2026-03-31)
Field: Chemistry — Organic Chemistry

Multicopper oxidase mediated single-carbon insertion for skeletal remodeling Abstract Modern drug discovery demands efficient strategies for generating structurally diverse compound libraries. Skeletal editing—a transformative paradigm enabling precise atom-level modifications within molecular frameworks, offers a sustainable alternative to traditional synthetic routes. While carbene insertion-mediated approaches have dominated single-carbon insertion strategies, current methodologies are limited by their reliance on hazardous, unstable carbene precursors and harsh reaction conditions. Herein, we report a multicopper oxidase (MCO)-catalyzed skeletal editing that enables the direct, one-step transformation of phenolic and indole derivatives into functionalized tropones and quinoline analogues through exogenous single-carbon insertion. This platform employs stable and safe nitroalkanes as carbon sources and O 2 as the sole terminal oxidant. It accommodates a broad substrate scope and yields products with superior antibacterial activity against to multidrug-resistant strains relative to their parent compounds. This work introduces the first biocatalytic platform for exogenous single-carbon insertion skeletal editing. This sustainable and scalable strategy overcomes key limitations of synthetic approaches, offering efficient skeletal remolding and rapid expansion of bioactive compound libraries. Graphic Abstract Quinoline ; Carbene ; Indole test ; Drug discovery ; Scope (computer science) ; Substrate (aquarium) Cyclopropane Reaction Mechanisms ; Enzyme Catalysis and Immobilization ; Biotin and Related Studies
Authors: Byung Do Lee | Young Hoon Seo | Min Young Cho | Jin Seok Hong | Woon Bae Park | Kee‐Sun Sohn
Source: Nature Communications (article, 2026-01-19)
Field: Materials Science — Materials Chemistry

Resolving energy transfer dynamics in Eu²⁺-activated multi-site phosphors via metaheuristic optimization and physics-informed neural networks Multi-exponential fitting has long been the standard approach for luminescence decay analysis, not because it is physically meaningful but because it offers empirical convenience. Rigorous nonlinear rate-equation models have existed for decades, yet their application was hindered by computational costs. Recent advances in artificial intelligence and high-performance computing now make such models tractable, enabling physically grounded analyses of complex relaxation dynamics. Here we examine donor-acceptor interactions in a prototypical Eu<sup>2+</sup>-activated multi-site phosphor (La<sub>2.544</sub>Ca<sub>1.456</sub>Si<sub>12</sub>O<sub>4.456</sub>N<sub>16.544</sub>:Eu<sup>2+</sup>) that exhibits wavelength quenching. Metaheuristic-driven Runge-Kutta simulations enabled the extraction of quantitative radiative and non-radiative rate constants, while physics-informed neural networks provided a complementary framework that independently reproduced the experimental decay dynamics. Both approaches converged to consistent rate constants, establishing donor-acceptor transfer as the dominant relaxation pathway over radiative and same-species interactions, offering quantitative, physics-based insight into complex dynamical behaviors beyond phosphors. Artificial neural network ; Relaxation (psychology) ; Phosphor ; Radiative transfer ; Nonlinear system ; Energy transfer ; Complex system ; Computation Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Machine Learning in Materials Science
Authors: Jiale Niu | Zixuan Liu | Xuewen Ding | Meng Zhang | Xianxu Li | Jiajun Deng | Wenjie Wang | Fan Lu
Source: Materials (article, 2026-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

All-Optical Artificial Synapse Based on ε-Ga2O3 and β-Ga2O3 Mixed-Phase Thin Films All-optical memristors possess light-sensing and storage capabilities while simultaneously simulating human synaptic functions, demonstrating immense potential in the field of brain-inspired computing for realizing bionic synapses and brain-like intelligence. In this work, we successfully produced ε-Ga<sub>2</sub>O<sub>3</sub> films, ε/β-Ga<sub>2</sub>O<sub>3</sub> mixed-phase films, and β-Ga<sub>2</sub>O<sub>3</sub> films via chemical vapor deposition (CVD). The optical output and optical response characteristics of the thin films are investigated under 254 nm and 365 nm lasers. The CVD-grown ε-Ga<sub>2</sub>O<sub>3</sub> is found to process a small amount of defects and insignificant memristive properties and the β-Ga<sub>2</sub>O<sub>3</sub> obtained from the annealing of ε-Ga<sub>2</sub>O<sub>3</sub> exhibits superior crystal quality but lacks memristive properties, while the ε/β-Ga<sub>2</sub>O<sub>3</sub> mixed-phase films grown directly by CVD contain a fair amount of defects and demonstrate persistent resistance retention exceeding 104 s. Based on the excellent memristive properties of ε/β-Ga<sub>2</sub>O<sub>3</sub> mixed-phase films, we conducted experiments simulating optical synapses. By adjusting optical pulse parameters (intensity, repetition rate, and duration), we successfully modeled the short-term plasticity (STP) and long-term plasticity (LTP) observed in biological synapses. Experiments confirm that light stimulation can effectively induce synaptic behaviors, such as the progressive conversion of short-term memory (STM) into long-term memory (LTM), and further fully reproduce the neuroplasticity process of "learning-forgetting-relearning." This study demonstrates a photoconductive synapse memristor based on the wide-bandgap material gallium oxide, exhibiting exceptional air stability with sustained photoconductivity maintained for over a year. This study provides new insights into the practical application feasibility of all-optical artificial synapses based on gallium oxide. Memristor ; Synapse ; Thin film ; Chemical vapor deposition ; Photoconductivity ; Neuromorphic engineering ; Annealing (glass) Ga2O3 and related materials ; Advanced Memory and Neural Computing ; Transition Metal Oxide Nanomaterials
Authors: Jiajia Wang | Xiaoying Zhou | Zhonghao Dai | Lu Xu | Siyu Nie | Dan Yang | Y. Yang | Le Wang | JiaYun YAO | Zihong Ye
Source: Biosensors (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Recent Advances in Metal–Organic Framework-Based Nanozymes for Enhanced Biosensing Applications In recent years, with the rapid development of materials science, there has been a significant increase in the focus on nanozymes. Metal–organic framework (MOF)-based nanozymes are a class of porous organic–inorganic coordination materials capable of mimicking the catalytic activity center of natural enzymes. The properties of MOF-based nanozymes include high specific surface area and porosity, structural diversity and customizability, and excellent catalytic activity and stability. Through rational design, the activity of MOF-based nanozymes can be further enhanced to promote their application in biosensing and other fields. This paper systematically investigates the intrinsic relationship between the structure of MOFs and their catalytic performance, with a focus on the diverse catalytic activities of MOF-based nanozymes, including peroxidase, oxidase, catalase, superoxide dismutase, and hydrolase. It reviews optimization strategies for the key parameters, such as selectivity and stability, summarizing the advances in synthesis strategies. Furthermore, the application progress of MOF-based nanozymes in the field of biosensing is reviewed, covering areas such as biomarker detection, virus recognition, and the screening of pathogenic microorganisms, among others. This review provides a systematic discussion of the opportunities and challenges in the development of MOF-based nanozymes, identifies the key scientific issues that are driving the field forward, and offers important references for optimizing MOFs’ structural designs and developing high-efficiency biochemical sensors. Biosensor ; Rational design ; Human health ; Field (mathematics) Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Varsha Gautam
Source: International Journal of Physics and Mathematics (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Interaction of hazardous gases with liquid crystals for optical gas sensing applications Liquid crystals (LCs) are exceptionally sensitive materials for optical gas sensing due to their normal optical properties of anisotropy and sensitivity to interfacial perturbations. When interacting with LC interfacial surfaces and optical textures, hazardous gases such as nitrogen dioxide (NO₂), sulfur dioxide (SO₂), carbon monoxide (CO), and a variety of volatile organic compounds (VOCs) cause changes in the anchoring state and optical properties of LCs that can be detected using polarization-based optical techniques. This review will examine recent literature on LC/gas interactions, optical transduction principles, surface functionalization techniques, device topologies, and methods for measuring the performance of LC-based gas sensing devices. Other topics included are recent developments in image processing for optical signal detection, nanomaterials used in LC-based sensors, LC droplet array technology, along with the challenges and the future direction of research in LC/gas optical sensing devices. Optical sensing ; Nanomaterials ; Carbon monoxide ; Anisotropy ; Liquid crystal ; Carbon dioxide ; Hazardous waste ; Optical anisotropy Liquid Crystal Research Advancements ; Optical Polarization and Ellipsometry ; Advanced Materials and Mechanics