jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bing‐Chang Tan | Ying Song | Jin-Hui Fu | Zi-Hang Wu | Xin-Tao Wu | Tian-Lu Sheng
Source: Crystal Growth & Design (article, 2026-01-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multiparameter Control of Spin-Crossover in Cyanido-Bridged Fe <sup>II</sup> Complexes: Configuration, Solvent, Anion, and Ligand Effects Spin-crossover (SCO) materials represent a class of switchable molecular systems with promising applications in information storage and sensing devices. Achieving precise control over their transition characteristics, particularly near room temperature, requires a fundamental understanding of how multiple structural factors cooperatively influence the spin state. Herein, we report the synthesis and characterization of five trinuclear cyanido-bridged complexes, cis-[Cp(dppe)RuII(CN)]2[FeII(dpyn)2](OTf)2 (cis-1) and trans-[Cp(dppe)MII(CN)]2[FeII(dpyn)2](R)2 [trans-1 (M = Ru, R = OTf); trans-2 (M = Ru, R = ClO4–); trans-3 (M = Fe, R = OTf); trans-4 (M = Fe, R = ClO4–); Cp = cyclopentadiene; dppe = 1,2-bis(diphenylphosphino)ethane; dpyn = 2,2′-dipyridylamine; and OTf = CF3SO3–], and demonstrate a multiparameter approach to tailor the SCO behavior through geometric isomerism, anion exchange, solvent engineering, and ligand electronic effects. The trans-isomers exhibit substantially higher spin-transition temperatures (T1/2) than their cis-counterparts, with a remarkable 40 K difference observed between trans-1 and cis-1. Intriguingly, heating a solution of cis-1 cleanly converts it to trans-1, which can be isolated as single crystals upon recrystallization. Desolvation leads to unpredictable T1/2 shifts, most strikingly a 70 K increase for trans-2D, pushing its transition to near room temperature (277 K). Systematic modification of terminal ligand electronic properties further enables fine-tuning of T1/2, confirming that enhanced electron-donating capacity weakens the ligand field strength and consequently lowers the transition temperature. This study establishes a comprehensive strategy for controlling molecular spin states through synergistic structural modifications and provides valuable insights for developing functional SCO materials with tailored properties. Ligand (biochemistry) ; Characterization (materials science) ; Solvent ; Spin transition ; Ion ; Transition metal ; Ligand field theory ; Spin (aerodynamics) ; Field (mathematics) Magnetism in coordination complexes ; Organic Light-Emitting Diodes Research ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Natascia L. Fragapane | Volker L. Deringer
Source: Journal of Chemical Theory and Computation (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

Li–P–S Electrolyte Materials as a Benchmark for Machine-Learned Interatomic Potentials With the growing availability of machine-learned interatomic potential (MLIP) models for materials simulations, there is an increasing demand for robust, automated, and chemically informed benchmarking methodologies. In response, we here introduce LiPS-25, a curated benchmark data set for a canonical series of solid-state electrolyte materials from the Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> pseudobinary compositional line, including crystalline and amorphous configurations. Together with the data set, we present a suite of performance tests that range from conventional numerical error metrics to physically motivated evaluation tasks. With a focus on graph-based MLIP architectures, we then show examples of using this data set to conduct numerical experiments, systematically assessing (i) the effect of hyperparameters on task-level performance and (ii) the fine-tuning behavior of selected pretrained ("foundational") MLIP models. Beyond the Li-P-S solid-state electrolytes, we expect that such benchmarks and accompanying code can be readily adapted to other material systems. Benchmark (surveying) ; Benchmarking ; Suite ; Set (abstract data type) ; Focus (optics) ; Electrolyte ; Hyperparameter ; Range (aeronautics) Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Inorganic Chemistry and Materials
Authors: Weijian Sun | Kaicheng Yang | Yifan Zhao | Liping Sun | Qingchi Xu | Jian Weng | Jun Xu
Source: Science Advances (article, 2026-02-20)
Field: Chemistry — Inorganic Chemistry

Precise modulation of MOF pore structures via functional group dimensions and spatial configuration for membrane separation Traditional petroleum distillation faces high energy demands, necessitating innovative alternatives like membrane separation. This study presents a breakthrough in dual-range and precise pore size modulation of metal-organic frameworks (MOFs) through a ligand functionalization strategy. By tailoring steric configurations and spatial orientations of light-responsive azobenzene groups, we achieved broad-range pore tuning (0.41 to 0.68 nanometers) via functional group length variation, coupled with subnanometer precision through reversible trans-to-cis photoisomerization. Four representative branched alkanes were selected to validate the MOF's high selectivity. Results showed its capacity to generate a constant carbon-atom-count-dependent permeation gradient, realizing a four-step sequential separation that increased C<sub>6</sub>H<sub>14</sub> purity from 25 to 92.2%. This synergistic approach uniquely combines large-scale pore adjustment with dynamic fine-tuning, decoupling separation efficiency from energy-intensive processes. The membranes' structural stability and reversible light responsiveness further highlight their potential for sustainable hydrocarbon processing. By integrating molecular design with stimuli-responsive control, this work advances MOF-based membranes as a transformative solution for energy-efficient petroleum fractionation and precise molecular sieving. Membrane ; Decoupling (probability) ; Permeation ; Azobenzene ; Steric effects ; Surface modification ; Distillation ; Fractionation ; Ligand (biochemistry) Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Wei Liu | Duanhui Si | Jingjun Li | Xue Yang | Shuiying Gao | Rong Cao
Source: Angewandte Chemie International Edition (article, 2026-01-19)
Field: Materials Science — Materials Chemistry

Charge‐Regulated Pyridinic Nitrogen in Covalent Organic Frameworks for Metal‐Free Heterogeneous Photocatalytic C─H Arylation of Pyrroles Conventional catalytic systems for the C─H arylation of pyrrole predominantly rely on noble metals or organic dyes, which suffer from inherent limitations such as low sustainability, challenging recyclability, and high cost. To address these challenges, this study develops a metal-free photocatalytic strategy employing a designed covalent organic framework, N-TFPPy-BD-COF, as an efficient heterogeneous catalyst with a precisely tailored electronic structure. Site-specific nitrogen doping within the pyrene-based scaffold enables fine-tuning of the electronic landscape. Spectroscopic characterization and theoretical computations reveal that nitrogen doping facilitates spatial separation of photogenerated electron-hole pairs, suppresses recombination, thereby improves visible-light absorption, prolongs charge-carrier lifetimes, and enhances charge-separation efficiency. Under visible-light irradiation, the catalyst delivers outstanding performance in the arylation of pyrroles, affording a yield of 79% with 98% selectivity, surpassing those achieved by noble metal and organic dye-based systems. Furthermore, N-TFPPy-BD-COF exhibits remarkable stability as a heterogeneous catalyst, maintaining its structural integrity over ten consecutive catalytic cycles. This work not only presents a sustainable and efficient pathway for C─H arylation but also establishes a general strategy for the rational design of COF-based photocatalysts through electronic structure engineering. Catalysis ; Photocatalysis ; Covalent bond ; Noble metal ; Pyrrole ; Rational design ; Yield (engineering) ; Characterization (materials science) Covalent Organic Framework Applications ; Radical Photochemical Reactions ; Advanced Photocatalysis Techniques
Authors: Yuanfang Yu | Senyao Tang | Linjie Yang | Quan Li | Fa Cao | Zhenhua Ni | Junpeng Lu | Li Gao
Source: Science China Information Sciences (article, 2026-01-04)
Field: Materials Science — Materials Chemistry

Two-dimensional van der Waals high-speed photodetectors enhanced by surface and interface engineering Interface (matter) ; Photodetection ; Photodetector ; van der Waals force ; Surface engineering ; Waveguide 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: Rakesh Kumar Gupta | Brij Mohan | Zhi Wang | Yang Yang | Di Sun
Source: Accounts of Chemical Research (article, 2026-01-13)
Field: Materials Science — Materials Chemistry

Atomically Precise Metal Nanoclusters: Emerging Materials for Near-Infrared II Photoluminescence ConspectusAtomically precise metal nanoclusters (NCs) are a class of nanomaterials composed of a specific number of metal atoms stabilized by well-defined organic ligands. These NCs exhibit molecular-like electronic states and offer exceptional control over their optoelectronic properties. Recent advancements have extended their photoluminescence deep into the near-infrared II (NIR-II) window (950-1700 nm), a spectral region that provides significant advantages for biomedical imaging and photonic applications, including reduced tissue scattering, minimal autofluorescence, and enhanced penetration depth. In comparison to conventional quantum dots and larger plasmonic nanoparticles, atomically precise metal NCs offer unprecedented tunability in terms of emission wavelength, quantum yield, and photostability, facilitated by the modulation of size, composition, and ligand shell chemistry.In this Account, we highlight cutting-edge strategies, including ligand engineering, core-shell engineering, and alloying, which enable fine-tuning of NIR-II photoluminescence in metal NCs. We also explore the photophysical mechanisms underlying NIR-II emission, such as core-ligand charge transfer, metal-centered transitions, and the role of surface electronic states in radiative recombination efficiency. Advanced spectroscopic techniques, such as time-resolved photoluminescence and transient absorption, are discussed for their ability to probe excited-state lifetimes and energy transfer processes that control the emission properties. Finally, we critically address the current limitations in quantum yield enhancement, long-term photostability, and biocompatibility while outlining future directions for developing hybrid materials and multifunctional NC platforms and advancing NIR-II photonic technologies. Our Account aims to offer molecular-level insights and guide the rational design of next-generation atomically precise metal NCs as versatile materials for advanced NIR-II photoluminescence. Photoluminescence ; Nanoclusters ; Quantum dot ; Nanomaterials ; Quantum yield ; Photonics ; Plasmon ; Spontaneous emission Nanocluster Synthesis and Applications ; Inorganic Chemistry and Materials ; Luminescence and Fluorescent Materials
Authors: Yulia Yugay | Yury Shkryl
Source: Plants (article, 2026-01-07)
Field: Materials Science — Materials Chemistry

Biogenic Approaches to Metal Nanoparticle Synthesis and Their Application in Biotechnology Metal and metal oxide nanoparticles (NPs) synthesized through biologically mediated reduction of metal ions using biomolecules derived from microorganisms, algae, or plants are attracting growing attention in plant biotechnology due to their multifunctional properties and environmental advantages compared with conventional physicochemical synthesis. This review provides a comprehensive analysis of biological approaches for NP production using bacteria, fungi, algae, cyanobacteria, whole plants, and in vitro plant cell cultures. The main biosynthetic mechanisms, types of reducing and capping metabolites, metal specificity, and typical NP characteristics are described for each system, with emphasis on their relative productivity, scalability, reproducibility, and biosafety. Special consideration is given to plant cell and tissue cultures as highly promising platforms that combine the metabolite diversity of whole plants with precise control over growth conditions and NP parameters. Recent advances highlight the significance of bioengineering of reductive capacity as a novel strategy to enhance the efficiency and controllability of NP biosynthesis. Since NP formation is driven by key biomolecules, targeted modification of biosynthetic pathways through metabolic and genetic engineering can substantially increase NP yield and allow fine-tuning of their structural and functional properties. The applications of biogenic NPs in plant biotechnology are systematically evaluated, including their use as environmentally safe disinfectants for explants and seed sterilization, modulators of callus induction and morphogenesis, and abiotic elicitors that enhance the accumulation of economically valuable secondary metabolites. Remaining challenges, such as variability in NP characteristics, limited scalability, and insufficient data on phytotoxicity and environmental safety, are discussed to outline future research priorities. The synthesis-function relationships highlighted here provide a foundation for developing sustainable NP-based technologies in modern agriculture. Plant metabolism ; Biomolecule ; Plant growth ; Nanoparticle ; Metabolic engineering ; Environmentally friendly ; Secondary metabolite Nanoparticles: synthesis and applications ; Plant Growth Enhancement Techniques ; Plant-Microbe Interactions and Immunity
Authors: Somanshu Banerjee
Source: Open MIND (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Beyond Deterministic Rigidity: Phase-State Engineering and the Container Theory of User-Level Alignment This registration formally introduces the AIgogy Framework TM and the methodology of Phase-State Engineering to address critical limitations in Large Language Model (LLM) reliability. We challenge the industry standard of "stochastic strangulation"—the reduction of the temperature parameter to zero (T=0)—which we define as Deterministic Rigidity. Our research posits that T=0 does not eliminate errors but instead induces Frozen Hallucinations, where a model pursues an incorrect path with 100% certainty. We propose a paradigm shift toward Alignment by Containment, utilizing the Contextual Density (rho) metric to construct high-density Containers (Input + Context) that manage the fluid, creative microstates of the model's Liquid Phase (T=0.8). Empirical results derived from our Boltzmann Simulation Protocol (BSP) demonstrate that this methodology achieves a 93.7% Aligned Path rate, enabling a level of Synthesis Depth that rigid, deterministic systems cannot reach. Construct (python library) ; Container (type theory) ; Metric (unit) ; Path (computing) ; Protocol (science) ; Reduction (mathematics) ; Scheme (mathematics) ; Phase (matter) Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Lattice Boltzmann Simulation Studies
Authors: Mubashar Ilyas | Lin Xiong | Li Zhang | Maida | Maroof Ahmad Khan | Muhammad Abbas | Nagesh Manurkar | Mudassar Ilyas | Niu Zhang | Hui Li
Source: Chemistry - A European Journal (article, 2026-02-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

1D Cobalt‐Cytidine Monophosphate Coordination Polymer Exhibiting Efficient Ultraviolet Second‐Harmonic Generation In pursuit of new ultraviolet (UV) nonlinear optical (NLO) materials, a novel cobalt-based hydrogen-bonded coordination complex, [complex (1)], is synthesized via a slow evaporation method. Complex (1) crystallizes in the noncentrosymmetric (NCS) space group P2<sub>1</sub> and features a distorted octahedral Co(II) coordination environment that extends into a 3D framework. Remarkably, complex (1) exhibits a strong second-harmonic generation (SHG) response, approximately 7.4 times greater than that of KH<sub>2</sub>PO<sub>4</sub> (KDP). The pronounced activity arises from robust hydrogen-bonding interactions that suppress antiparallel packing, as well as from the highly distorted, polarizable Co(II) coordination geometry. In addition, complex (1) exhibits an optical bandgap (3.41 eV), indicating UV transparency. These findings make a complex (1) Co(II)-based framework that can be used in UV NLO applications and emphasize it as an effective synthetic approach to the design of polar metal-organic systems with improved optical properties. Ultraviolet ; Octahedron ; Nonlinear optical ; Coordination polymer ; Band gap ; Polarizability ; Infrared ; Polymer ; Group (periodic table) Crystal Structures and Properties ; Metal-Organic Frameworks: Synthesis and Applications ; Nonlinear Optical Materials Research
Authors: Dolev Brenman‐Begin | Jonathan R. Church | Siddharth Sahoo | Zohar Eyal | Idan Biran | Nir Kampf | Yuval Barzilay | Anna Kossoy | Lothar Houben | Liel Sapir | Barak Hirshberg | Dvir Gur
Source: Small (article, 2026-01-05)
Field: Materials Science — Biomaterials

The Molecular Basis of Growth Control in Guanine Crystals Precise control over crystal morphology is a longstanding challenge in materials science, as crystal shape governs optical, mechanical, and electronic properties. In contrast, living organisms achieve remarkable control over crystal morphology, though the underlying mechanisms are not fully understood. Among the most common organic materials are guanine crystals, notable for their plate-like morphology and high anisotropic refractive index, arising from the stacking of hydrogen-bonded molecular layers along the (100) plane. Here we show that simple synthetic polymers not only reproduce this biogenic plate-like form in vitro but also expand the accessible morphology space to prisms and needles by systematically varying i) multivalent interactions, ii) functional-group identity, and iii) polarity and hydrogen-bonding capacity. Using microscopy, spectroscopy, and molecular dynamics simulations, we find that carbonyl-bearing polymers selectively adsorb to the (100) stacking face, cap layer addition along the a-axis, and yield large plates indistinguishable from biogenic crystals. In contrast, reducing carbonyl polarity, increasing steric-bulk, or introducing highly-polar groups redirect adsorption and produces bulkier prisms or slender needles. Simulations corroborate facet selectivity, identify contact motifs involving carbonyl oxygens and adjacent methylenes. Together, these findings provide design principles for sculpting organic crystals and suggest analogous interactions exploited by biological scaffolds to orchestrate guanine assembly. Stacking ; Crystal (programming language) ; Guanine ; Anisotropy ; Polymer ; Crystal growth ; Adsorption ; Morphology (biology) Calcium Carbonate Crystallization and Inhibition ; Crystallography and molecular interactions ; Enzyme Structure and Function
Authors: Menghui Song | Hong Li | Li Xie | Xiaoxin Zhang | Xiaotian Weilian | Rucao Wang | Alexander Steiner | Huan Sun | Chao Wang | Jianliang Xiao | Chaoqun Li
Source: Nature Communications (article, 2026-01-09)
Field: Chemistry — Organic Chemistry

Manganese catalyzed oximation of hydrocarbons to oximes Oximes are used in many scientific and industrial domains, ranging from organic synthesis through biotechnology to materials science. Traditionally, their synthesis necessitates the use of hydrocarbons with specific functional groups, such as carbonyls, which are often more challenging and expensive to obtain compared to their non-functionalized counterparts. Here we introduce an approach that enables the synthesis of oximes from hydrocarbons via the oxidative oximation of methylene C-H bonds - the most prevalent molecular unit in the world of molecules. Under the catalysis of a manganese complex with hydrogen peroxide as the oxidant and hydroxylamine sulfate as the amine source, we demonstrate that a diverse array of molecules - from simple chemicals like propane and cyclohexane to complex compounds such as the antimalarial drug artemisinin - can be oximated at methylene C-H bonds with synthetically significant yields under mild conditions. The catalyst displays a good level of functionality tolerance and often predictable site selectivity in complex molecule settings. Our approach opens an avenue for oxime synthesis and is anticipated to have broad applications in the production of fine and commodity chemicals, bioactive molecules, and new materials. Catalysis ; Manganese ; Hydrogen peroxide ; Oxime ; Amine gas treating ; Dehydrogenation ; Methylene ; Organic synthesis ; Hydroxylamine Catalytic C–H Functionalization Methods ; Chemical Synthesis and Reactions ; Synthesis and Catalytic Reactions
Authors: Bihan Zhang | Feng Xiao | Xiaorong Song | Moshuqi Zhu | Qiaofeng Yao | Jinghe Xie
Source: Nature Communications (article, 2026-01-12)
Field: Materials Science — Materials Chemistry

Atomically precise ligand engineering of gold nanoparticles via interphase mass transfer Precise surface engineering of gold nanoclusters (Au NCs) is critical for bioimaging. However, conventional methods often compromise the structural integrity of Au NCs or result in uncontrolled ligand distribution due to rapid reaction kinetics and etching side reactions. Herein, we develop an interphase-assisted ligand exchange method, which leverages mass transfer resistance between immiscible phases to precisely control the mass transfer of ligands. This approach significantly suppresses side etching while maintaining exchange kinetics, enabling high-yield, structure-preserving substitution of diverse thiol ligands on Au NCs. By systematically introducing p-aminothiophenol (p-ATP) ligands, we reveal that increasing p-ATP density on Au<sub>25</sub> NCs shifts their biodistribution in female BALB/c nude mice from liver and spleen to kidneys, highlighting the tunability of organ targeting through ligand engineering. The methodology developed here not only boosts the surface engineering to molecular resolution, but also provides a platform for studying ligand effects of metal nanomaterials at the same resolution. Nanoclusters ; Ligand (biochemistry) ; Nanomaterials ; Interphase ; Etching (microfabrication) ; Biodistribution ; Nanoparticle ; Microtechnology Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Karuna Thakare | Aman Singh Barahdia | Rahul Jain
Source: European Journal of Organic Chemistry (article, 2026-01-28)
Field: Chemistry — Organic Chemistry

Telescopic Synthesis of Triazol‐4‐yl Modified Phenylalanine Conjugates and Peptide Modification Using a Sonogashira Domino Strategy at Room Temperature We report a telescopic two‐step synthetic strategy for efficiently constructing [1 H ]‐1,2,3‐triazol‐4‐yl modified phenylalanine conjugates. The method combines Sonogashira coupling and a one‐pot domino reaction involving desilylation, azidation, and click chemistry. This protocol enhances the potential for peptide modification and facilitates the synthesis of polyazide derivatives that can be suitable for dendrimeric cores. This reaction yields good results and provides a scalable route, successfully accommodating a wide range of aromatic and heteroaromatic methyl bromides, while achieving excellent chiral integrity and 100% 1,4‐regioselectivity. We also explored the application of a 1,4‐disubstituted [1 H ]‐1,2,3‐triazol‐4‐yl phenylalanine conjugate as a directing group for C(sp 2 )‐H di‐halogenation. Sonogashira coupling ; Conjugate ; Domino ; Phenylalanine ; Cascade reaction ; Peptide ; Click chemistry Click Chemistry and Applications ; Catalytic C–H Functionalization Methods ; Chemical Synthesis and Analysis