jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dong Le | Wade Shipley | Alexandria Do | Liya Bi | Yufei Wang | Krista P. Balto | Rourav Basak | Hans A. Bechtel | Stephanie N. Gilbert Corder | Ilya Mazalov | Tesa Manto | Rachel Sammons | Yutong She | Fenglan Liang | Ganesh Raghavendran | Joshua S. Figueroa | Shaowei Li | Tod A. Pascal | Andrea R. Tao | Alex Frañó
Source: ArXiv.org (preprint, 2025-10-14)
Field: Chemistry — Spectroscopy

Spectroscopic Determination of Site-Selective Ligand Binding on Single Anisotropic Nanocrystals Organic surface ligands are integral components of nanocrystals and nanoparticles that have a strong influence on their physicochemical properties, their interaction with the environment, and their ability to self-assemble and order into higher-order structures. These hybrid nanomaterials are tunable with applications in catalysis, directed self-assembly, next-generation optoelectronics, and chemical and quantum sensing. Critically, future advances depend on our ability to rationally engineer their surface chemistry. However, fundamental knowledge of ligand-nanoparticle behavior is limited by uncertainty in where and how these ligands bind to surfaces. For nanoparticles, in particular, few characterization techniques offer both the high spatial resolution and the precise chemical mapping needed to identify specific ligand binding sites. In this study, we utilized synchrotron infrared nanospectroscopy (SINS), atomic force microscopy (AFM), and scanning tunneling microscopy (STM) together with first-principles computer simulations to validate the site-selective adsorption of organic ligands on a shaped nanocrystal surface. Specifically, we demonstrate that the sterically encumbered isocyanide ligands (CNAr^{Mes2}) preferentially bind to the high curvature features of Ag nanocubes (NCs), where low-coordinate Ag atoms are present. In contrast, isocyanide ligands that do not exhibit these steric properties show no surface selectivity. SINS serves as an effective tool to validate these surface binding interactions at the near-single molecule level. These results indicate that steric effects can be successfully harnessed to design bespoke organic ligands for fine-tuning nanocrystal surface chemistry and the properties of the nanocrystal ligand shell. Steric effects ; Nanocrystal ; Ligand (biochemistry) ; Nanomaterials ; Molecule ; Scanning tunneling microscope ; Nanoparticle ; Characterization (materials science) Analytical Chemistry and Chromatography ; Protein Interaction Studies and Fluorescence Analysis ; Inorganic and Organometallic Chemistry
Authors: Natascia L. Fragapane | Volker L. Deringer
Source: ArXiv.org (preprint, 2025-11-20)
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 insightful benchmarking methodologies. In response, we here introduce LiPS-25, a curated benchmark dataset for a canonical series of solid-state electrolyte materials from the Li2S-P2S5 pseudo-binary compositional line, including crystalline and amorphous configurations. Together with the dataset, 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 run numerical experiments that assess (i) the effect of hyperparameters and (ii) the fine-tuning behavior of selected pre-trained ("foundational") MLIP models. Beyond the Li-P-S solid-state electrolytes, we expect that such benchmarks and their code implementations can be readily adapted to other material systems. Benchmark (surveying) ; Benchmarking ; Suite ; Focus (optics) ; Electrolyte ; Range (aeronautics) ; Hyperparameter ; Amorphous solid Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Inorganic Chemistry and Materials
Authors: Kui Wang | Taotao Lu | Minwei Che | Qi Guo | Xiaolei Liu | Xueping Wu | Xianlong Zhang
Source: Chemical Engineering Journal (article, 2025-05-20)
Field: Materials Science — Materials Chemistry

Core-shell tunable monodispersed carbon nanospheres Shell (structure) ; Carbon fibers ; Core (optical fiber) ; Nanotechnology ; Chemical engineering ; Materials science ; Chemistry ; Composite material ; Engineering ; Composite number Carbon Nanotubes in Composites ; Graphene research and applications ; Fullerene Chemistry and Applications
Authors: Laura Macchietti | Nicholas Kassouf | Giovanni Valenti | Dora Melucci | Fabrizia Grepioni
Source: Journal of Applied Crystallography (article, 2025-08-19)
Field: Materials Science — Materials Chemistry

Solid solution quantification from full powder X-ray diffraction profile: novel application of multivariate calibration Non-stochiometric crystals, such as solid solutions, represent a valid strategy for fine-tuning the properties of materials from inorganic pigments to active pharma-ceutical ingredients. The change is achieved by substitution of structurally similar compounds within the crystal structure, resulting in a minor variation of cell parameters, and it can be experimentally observed as a shift of the X-ray diffraction profile, with the shift depending on the substitutional amount. After proper alignment of the diffraction data, chemometric methods can detect the evolution of the solid solution profile and correlate it to the molar composition, creating rapid quantitative models. The solid solutions chosen for this work are NA<sub>2</sub>·FA <sub><i>x</i></sub> SA<sub>1-<i>x</i></sub> and IN<sub>2</sub>·FA <sub><i>x</i></sub> SA<sub>1-<i>x</i></sub> , <i>i.e.</i> co-crystals of nicotin-amide (NA) and isonicotinamide (IN) with fumaric acid (FA) and succinic acid (SA) in different proportions; they are used as model systems for the development of principal component regression and partial least-squares models for the quantification of solid solution composition. Different alignment strategies are presented, and the results obtained from test samples show the prediction efficacy of the proposed approach. Calibration ; Diffraction ; Powder diffraction ; X-ray ; Materials science ; Multivariate statistics ; X-ray crystallography ; Analytical Chemistry (journal) ; Crystallography ; Optics ; Chemistry ; Chromatography ; Physics ; Mathematics ; Statistics X-ray Diffraction in Crystallography ; Crystallization and Solubility Studies ; Thermal and Kinetic Analysis
Authors: Jennifer Lu | Austin Ashworth | Levi Williams | Hao‐Chung Kuo | Samuel Chiovoloni | Alexander Castillo
Source: ECS Meeting Abstracts (article, 2025-07-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

(<i>Invited</i>) Architected 3D Hierarchical Carbon for Energy Storage and Conversion A fabrication methodology that allows tuning micro- and nano-scale carbon geometry is the foundation for the maximization of energy storage and conversion, thereby promoting a sustainable future. 3D hierarchical carbon platforms have shown promise in achieving high-volumetric electrochemical performance and efficient conversion of electromagnetic energy into heat. In this presentation, I will outline the integration of advanced additive manufacturing with several decades of advancements in nanomaterials synthesis, coupled with catalytic enhanced pyrolysis – for creating such 3D carbon structures. 3D polymers can be readily fabricated by low-cost acrylic resins at high throughput. However, converting these polymers into 3D carbon structures remains challenging, largely due to the volatile products release during the carbonization process. We have developed a methodology to incorporate carbon precursors and graphitization catalysts into 3D polymer templates, allowing for the preservation of the printed geometry, while significantly enhancing char yield, up to 5x greater than the unmodified 3D polymer structures. There is a strong correlation between composition and processing and the resulting carbon’s properties (electrical, mechanical, and electrochemical). By adjusting the penetration depth and ratio of carbon precursor to catalyst, we can fine-tune strut size, surface roughness, and internal structure. The freedom of control over topology enabled by 3D printing enables the establishment of a carbon platform for integration of 1D carbon structures. We have shown the addition of 1D carbon can effectively utilize the real estate for electrochemical reactions and electrocatalysis. Given that 1D carbon interacts more effectively with electromagnetic waves than other carbon allotropes, we have also explored the potential of 3D hierarchical structures for enhancing radiofrequency and microwave energy conversion. Computer science ; Energy storage ; Environmental science ; Physics Supercapacitor Materials and Fabrication
Authors: Andriana Schiza | Alkmini D. Nega | Antonia Dimitrakopoulou‐Strauss | Vasilis G. Gregoriou | Christos L. Chochos
Source: Macromolecular Rapid Communications (article, 2025-01-30)
Field: Materials Science — Polymers and Plastics

Surfactant‐Free Stable Aqueous Shortwave Infrared Amphiphilic π‐Conjugated Polymer Nanoparticles Novel amphiphilic π-conjugated polymer nanoparticles tailored to efficiently absorb in the near-infrared II (NIR-II) region of the electromagnetic spectrum (>1000 nm) are presented. To achieve this, it is statistically introduced triethylene glycol substituted bithiophene moieties in various contents into a polymer backbone consisting of alternating thiophene and [1,2,5]thiadiazolo[3,4-g]quinoxaline. Through systematic modifications of monomer ratios, four amphiphilic conjugated polymers are produced. The presence of hydrophilic side chain, like triethylene glycol monomethyl ether, enhanced the polymer's concentration in aqueous media of up to 470%, versus the D-A thiophene and [1,2,5]thiadiazolo[3,4-g]quinoxaline hydrophobic analog polymer, enabling the production of surfactant-free conjugated polymer nanoparticles (CPNs) with higher concentrations (20.3 ppm maximum). Subsequently, the impact of this structural fine-tuning on the optical properties of the polymers and their corresponding CPNs are meticulous investigated. In both cases, it is identified the minimum bithiophene content that maintained the absorption spectra above 1000 nm at significantly higher concentrations. So, these findings contribute to the extensive prospects of these materials in multiple fields including biomedical and optoelectronic applications. Conjugated system ; Amphiphile ; Polymer ; Materials science ; Triethylene glycol ; Aqueous solution ; Quinoxaline ; Monomer ; Polymer chemistry ; Nanoparticle ; Thiophene ; Chemical engineering ; Organic chemistry ; Chemistry ; Nanotechnology ; Copolymer Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Luminescence and Fluorescent Materials
Authors: Wei Deng (17330) | Shasha Geng (313242) | Hai-Yang Zhao (5117042) | Xingang Zhang (135083)
Source: Figshare (article, 2025-08-07)
Field: Chemistry — Organic Chemistry

Ligand-ControlledCatalytic Diastereodivergent Hydro-<i>gem</i>-Difluoroallylationof Cyclopropenes Despite significant progress in the stereoselective synthesis of polysubstituted cyclopropanes, the catalytic diastereodivergent synthesis of polysubstituted cyclopropanes from cyclopropenes remains challenging. Here, we report a copper-catalyzed diastereodivergent hydro-<i>gem</i>-difluoroallylation of 1,3-disubstituted cyclopropenes with 3,3-difluoroallyl sulfonium salt. By fine-tuning the steric effect of the <i>N-</i>heterocyclic carbene (NHC) ligand, the reaction can selectively produce two diastereoisomers from the same starting materials, thereby providing a convenient route to <i>gem</i>-difluoroallylated cyclopropanes. The synthetic utility of this approach is further demonstrated by diverse transformations of the resulting products, making it an attractive approach for obtaining various fluorinated cyclopropanes of medicinal interest. Density functional theory calculations reveal that both the steric effect of the NHC ligands and the coordination interactions between the copper center and the chelating group on the cyclopropenes are key factors in controlling the diastereoselectivity. Steric effects ; Catalysis ; Carbene ; Stereoselectivity ; Diastereomer ; Sulfonium ; Functional group Cyclopropane Reaction Mechanisms ; Fluorine in Organic Chemistry ; Click Chemistry and Applications
Authors: Yanni Liu | Hui Wang | Sheng Wang | Bingbing Wu
Source: SID Symposium Digest of Technical Papers (article, 2025-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

P‐178: <i>Distinguished Poster:</i> Color Shift Improvement for IPS‐Mode Wide‐View Liquid‐Crystal Displays This article presents several methods for enhancing the color shift performance in the side ‐ view of wide ‐ view IPS ‐ mode liquid crystal displays. By depositing film layers with different refractive indices at specific positions on the panel and incorporating a wide ‐ view compensation film, it becomes possible to achieve distinct color alterations in the side ‐ view. Moreover, techniques like placing a small ‐ phase ‐ difference film on the exterior of the panel can also be employed to fine ‐ tune the side ‐ view color. Compensation (psychology) ; Liquid-crystal display ; Optics ; Color difference ; Mode (computer interface) ; Materials science ; Liquid crystal ; Phase compensation ; Optoelectronics ; Computer science ; Artificial intelligence ; Physics ; Psychology ; Human–computer interaction Liquid Crystal Research Advancements ; Advanced Optical Imaging Technologies ; Photonic Crystals and Applications
Authors: Ashutosh Sahoo | A. R. Patel | Roger A. Lalancette | Frieder Jaekle
Source: ChemRxiv (preprint, 2025-02-13)
Field: Chemistry — Organic Chemistry

B ← N Lewis Pair Fusion of N,N-Diaryldihydrophenazines: Effect on Structural, Electronic, and Emissive Properties Doping of PAHs with boron and/or nitrogen is emerging as a powerful tool to tailor the electronic structure and photophysical properties. As N-doped analogues of anthracene, N,N-dihydrophenazines play important roles as redox mediators, battery materials, luminophores, and photoredox catalysts. While benzannulation has been used successfully as a structural constraint to control the excited state properties, fusion of the N-aryl groups to the phenazine backbone has rarely been explored. Herein, we report the first examples of dihydrophenazines in which the N-aryl groups are fused to the phenazine backbone via B←N Lewis pair formation. This results in structural rigidification, locking the molecules in a bent conformation, while also modulating the electronic structure through molecular polarization. B-N fusion in BNPz1-BNPz3 induces a quinoid resonance structure with significant C-N(py) double bond character and reduces the antiaromatic character of the central pyrazine ring. Borylation also lowers the HOMO/LUMO energies and engenders bathochromic shifts in the emission. Further rigidification in the solid state gives rise to enhanced emission quantum yields, consistent with aggregation-induced emission enhancement (AIEE) observed upon water addition to solutions in THF. The demonstrated structural control and fine-tuning of optoelectronic properties is of great significance to potential application as emissive materials and in photocatalysis. Fusion ; Materials science ; Crystallography ; Chemistry ; Philosophy Organoboron and organosilicon chemistry ; Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials
Authors: Maxime Donzel | Erik Chorell
Source: Organic Letters (article, 2025-12-22)
Field: Chemistry — Organic Chemistry

Access to Pyrazolo[1,5- <i>a</i> ]pyrimidinone Regioisomers from Acylated Meldrum’s Acids Two complementary and efficient methods for the regioselective synthesis of functionalized pyrazolo[1,5-<i>a</i>]pyrimidinones were developed from 3-aminopyrazoles and acylated Meldrum's acids. Fine-tuning the reaction conditions enables selective access to either pyrazolo[1,5-<i>a</i>]pyrimidin-5-ones or -7-ones in high yields. This protocol offers a reliable route to pyrazolo[1,5-<i>a</i>]pyrimidin-5-ones, a subclass with few reported syntheses, and highlights the value of acylated Meldrum's acids as building blocks for regioselective heterocycle synthesis and biologically relevant scaffold generation. Regioselectivity ; Structural isomer ; Stereoisomerism ; Reaction conditions ; Scaffold ; Acylation Synthesis and Reactivity of Heterocycles ; Chemical synthesis and pharmacological studies ; Multicomponent Synthesis of Heterocycles
Authors: Anderson Thesing (9854764) | Lara F. Loguercio (9854770) | Edjan Alves da Silva (17583856) | Gabriel Franciosi (20390072) | Arturo B. L. Véliz (22138386) | Muhammad R. K. Khattak (20390069) | Alexandre G. Brolo (784228) | Marcos J. L. Santos (9854779) | Jacqueline F. L. Santos (8142633)
Source: Figshare (article, 2025-08-28)
Field: Materials Science — Materials Chemistry

Engineering SrTiO<sub>3</sub> Nanostructures for EnhancedPhotocatalytic Performance: Unveiling the Influence of Titanium Precursorsand Synthesis Temperature The development of advanced functional materials relies on key properties such as morphology, crystallinity, and electronic structure. In this work, we present the hydrothermal synthesis of SrTiO<sub>3</sub> nanoparticles using amorphous titanium as a precursor and systematically investigate the influence of synthesis temperature (from 20 to 200 °C) on their structural, morphological, and chemical characteristics. Electron microscopy revealed a temperature-driven morphological transition from nanocube-like to spherical-like structures. X-ray diffraction analyses demonstrated improved crystallinity with increasing temperature, although local imperfections persisted, contributing to structural disorder. UV–vis spectroscopy showed a slight variation in the optical band gap, ranging from 3.36 to 3.28 eV across the samples. Notably, the sample synthesized at 60 °C exhibited significantly enhanced photocatalytic activity for H<sub>2</sub> production, reaching approximately 43 μmol h<sup>–1</sup>. This enhancement was attributed to a synergistic interplay among the surface area, crystallinity, and composition. A dissolution–precipitation mechanism is proposed to explain the <i>in situ</i> formation of SrTiO<sub>3</sub>, guided by the solubility and surface reactivity of the titanium precursor. These findings provide valuable insights into the design and optimization of SrTiO<sub>3</sub>-based materials for photocatalytic and related applications, where fine-tuning structural and surface properties is essential to maximize performance. Photocatalysis ; Crystallinity ; Amorphous solid ; Nanostructure ; Titanium ; Hydrothermal circulation ; Reactivity (psychology) ; Nanoparticle Electronic and Structural Properties of Oxides ; TiO2 Photocatalysis and Solar Cells ; Microwave Dielectric Ceramics Synthesis
Authors: Lorenzo Baldinelli (17920080) | Diego Sorbelli (5190488) | Michael Toriyama (21491346) | Giovanni Bistoni (290623) | Filippo De Angelis (7246292) | Giulia Galli (385878)
Source: Figshare (article, 2025-06-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design Rules to Engineerthe Spin Structure of Cr<sup>4+</sup> Molecular Qubits via MatrixModularity Using a multilevel computational approach, we predict the zero-field splitting (ZFS) parameters of Cr(IV) molecular qubits with unprecedented accuracy, obtaining results in excellent agreement with experiments. We then apply the protocol to Cr(IV) molecular color centers embedded in non-isostructural tin host matrices. We show that by simply altering the matrix composition, one can effectively modify the relative energies of the spin sublevels, thus enabling a fine-tuning of the qubit’s magnetic anisotropy for optimal performance in quantum technologies. We identify two effects influencing matrix design: the molecular symmetry of the qubit and the presence of inhomogeneous electrostatic fields arising from the chemical composition of the matrix. Finally, we compute spin-coherence times and discuss their sensitivity to the matrix environment through the ZFS parameters. Our work provides predictive strategies for tailoring the spin structure and coherence properties of molecular color centers through a rational control of their matrix environment. Qubit ; Spin engineering ; Matrix (chemical analysis) ; Coherence (philosophical gambling strategy) ; Spin (aerodynamics) ; Matrix multiplication ; Modularity (biology) ; Quantum computer ; Symmetry (geometry) Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Organic Light-Emitting Diodes Research
Authors: Giorgi Kobidze (22029317) | Giorgia Sprega (22029320) | Tamari Matsiashvili (22029323) | Fabrizio Lo Faro (22029326) | Giuseppe Basile (830581) | Paola Peluso (1930387) | Tivadar Farkas (2371090) | Francesco Paolo Busardo (22029329) | Bezhan Chankvetadze (1592179)
Source: Figshare (article, 2025-08-11)
Field: Chemistry — Spectroscopy

Isotope Effectsin High-Performance Liquid Chromatography:First Baseline Separation of Isotopomers on Achiral and Chiral Columns In this study, the feasibility of very challenging separation of isotopomers by high-performance liquid chromatography in a common setup is successfully demonstrated with the examples of deuterated amphetamine and methamphetamine. Understanding the effect of various factors, such as analyte structure, location of heavy atoms within the structure, separation mode (i.e., surface chemistry of the stationary phase), mobile phase components and their additives, pH of the mobile phase, and separation temperature, that enabled baseline separation of isotopomers with high selectivity is discussed. The results reported here are significant for both the analytical separation of isotopomers and their preparative-scale separation. The understanding and fine-tuning of the mechanisms underpinning isotopomer retention and discrimination enabled the reversal of isotopomer elution order on specific chiral columns. The simultaneous separation of isotopomers and their enantiomers was observed on polysaccharide-based chiral columns. Molecular modeling was used to provide a reasonable explanation of the separation mechanism of the isotopomers. Isotopomers ; Enantiomer ; Analyte ; Deuterium ; Selectivity ; Analytical Chemistry (journal) ; Elution ; Isotope Analytical Chemistry and Chromatography ; Chemical Reactions and Isotopes ; Chromatography in Natural Products