jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nikolay V. Shcherbakov | Josep Mas‐Roselló
Source: CHIMIA International Journal for Chemistry (article, 2025-11-26)
Field: Chemistry — Organic Chemistry

Advancing Metal-Free Asymmetric Hydrogenation: From FLP Catalyst Design to Synthetic Innovations Asymmetric hydrogenation (AH) is one of the most important transformations in organic synthesis, enabling efficient access to enantioenriched molecular building blocks used in pharmaceuticals, agrochemicals, and fine chemicals. AH is largely dominated by catalysts based on precious transition-metals. However, concerns over cost, supply, and toxicity have intensified interest in developing metal-free alternatives. Frustrated Lewis pairs (FLPs) - combinations of sterically encumbered Lewis acids and bases - have emerged as a promising metal-free platform for AH, yet they face significant challenges that must be addressed to enable widespread adoption. Our group aims to contribute to this effort by developing new chiral FLP catalysts for AH and exploring FLP-mediated transformations beyond hydrogenation. In this perspective, we summarize the state-of-the-art, outline current challenges, and discuss opportunities to advance the field towards sustainable catalysis. Frustrated Lewis pair ; Catalysis ; Steric effects ; Face (sociological concept) ; Asymmetric hydrogenation ; Lewis acids and bases Organoboron and organosilicon chemistry ; Asymmetric Hydrogenation and Catalysis ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Le Van Hong | Nannan Zhou
Source: Journal of Biological Engineering (review, 2025-10-29)
Field: Materials Science — Biomaterials

Advancements in zinc oxide nanofibers for enhanced rehabilitation and injury recovery: mechanisms, applications, and future directions Zinc oxide (ZnO) nanofibers have attracted significant attention in biomedical research, not only because of their unique properties, such as large specific surface areas and biological compatibilities, but also due to their functionalization technology for the applications of interest. These nanomaterials are promising for enhancing the rehabilitation process after injury, so they should be applied not just in a binary medical sense. This review summarizes recent advances in ZnO nanofibers, including potential mechanisms, medical applications, and prospects for the field. These nanofiber also possesses several critical characteristics for tissue regeneration and healing applications. Piezoelectricity is a phenomenon that discharges a little electrical charge in response to mechanical pressure, and it has a beneficial impact on cell activation, including proliferation, differentiation, and migration. One promising application of ZnO nanofibers is wound healing, as they have been found to promote wound healing by facilitating the rapid regeneration of collagen and enhancing cell migration. They are also used as a drug delivery system for the controlled release of the therapeutic agents to the site of injury, thereby maximizing therapeutic efficacy and reducing undesired secondary side effects at remote sites. Despite these advantages, several problems remain to be solved for the wide use of ZnO nanofibers. Issues such as the upscaling of the production process, homogeneous fiber morphology, and long-term biocompatibility/toxicity must be investigated. These limitations need to be addressed in more detail for further studies on the clinical applicability of ZnO nanofibers. The promising applications of ZnO nanofibers in wound healing, injury recovery, and rehabilitation are expected to be realized as they are further customized, with adjustments to their production process, improvements in biocompatibility, and the development of targeted formulations that are more specific in therapy with greater efficiency. Nanofiber ; Regeneration (biology) ; Rehabilitation ; Surface modification ; Wound healing ; Drug delivery ; Regenerative medicine ; Biocompatible material Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Tissue Engineering and Regenerative Medicine
Authors: C. R. O'Connor | Eric A. High | Taek‐Seung Kim | Audrey Dannar | C. Reece
Source: Journal of the American Chemical Society (article, 2025-08-26)
Field: Materials Science — Materials Chemistry

Determining the State of a Pd/γ-Al<sub>2</sub>O<sub>3</sub> Catalyst Using Pulsed Flow and Transient Spectroscopy A precise understanding of heterogeneous catalyst structure and activity is required to design more efficient, greener, industrial chemical processes. While it is possible to resolve both the structure and activity of a catalyst, their innate complexity means it is nontrivial to unambiguously assign one to the other. Herein, we demonstrate how transient measurements, coupled with kinetic modeling, can be used to resolve kinetics with sufficient precision such that it is possible to resolve the identity of an "active site" over technical catalysts. We find that under CO rich conditions the transient activity and coverage dependencies measured over a Pd/γ-Al<sub>2</sub>O<sub>3</sub> catalyst during pulsed flow and transient spectroscopy CO oxidation experiments can be quantitatively predicted using a kinetic model derived from ultrahigh vacuum surface science experiments over Pd(111) single crystals. Thus, we conclude that the state (i.e., structure and composition of the active site) of the Pd/γ-Al<sub>2</sub>O<sub>3</sub> catalyst under reaction conditions is equivalent to that of a Pd(111) surface. Instead of determining a catalyst's structure and assigning it to activity, we instead propose a new approach: using precise kinetic measurements to infer the catalyst's state. This approach enables the identification of active sites that have been challenging to resolve using traditional spectroscopic or microscopic methods, offering a powerful and complementary tool for designing new catalysts. Chemistry ; Catalysis ; Transient (computer programming) ; Spectroscopy ; Analytical Chemistry (journal) ; State (computer science) ; Flow (mathematics) ; Continuous flow ; Organic chemistry ; Mechanics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Saiful Islam Sagor | Anasheh Khecho | Erina Baynojir Joyee
Source: Research Square (preprint, 2025-05-29)
Field: Materials Science — Materials Chemistry

Digital Light Processing 3D Printing of Polymer Composites Based on Tunable Curing Resins with Photoswitchable Molecules Curing (chemistry) ; Materials science ; Composite material ; 3D printing ; Polymer ; Digital Light Processing ; Photopolymer ; Polymer science ; Computer science ; Polymerization Photochromic and Fluorescence Chemistry ; Photopolymerization techniques and applications ; Nanofabrication and Lithography Techniques
Authors: Khandakar Aaditta Arnab | Michael A. Stephens | Isaac Maxfield | Channyung Lee | Elif Ertekin | Ymir Kalmann Frodason | Joel B. Varley | Michael A. Scarpulla
Source: ArXiv.org (preprint, 2025-01-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantitative Modeling of Point Defects in $β$-Ga2O3 Combining Hybrid Functional Energetics with Semiconductor and Processes Thermodynamics B-gallium oxide (B-Ga2O3) is of high interest for power electronics because of its unique combination of melt growth, epitaxial growth, n-type dopability, ultrawide bandgap, and high critical field. Optimization of crystal growth processes to promote beneficial defects and suppress harmful ones requires accurate quantitative modelling of both native and impurity defects. Here we quantitatively model defect concentrations as a function of bulk crystal growth conditions and demonstrate the necessity of including effects such as bandgap temperature dependence, chemical potentials from thermochemistry, and defect vibrational entropy in modelling based on defect formation energies computed by density functional theory (DFT) with hybrid functionals. Without these contributions, grossly-erroneous and misleading predictions arise, e.g. that n-type doping attempts would be fully compensated by Ga vacancies. Including these effects reproduces the experimental facts that melt-grown Sn-doped B-Ga2O3 crystals are conductive with small compensation while annealing the same crystals in O2 at intermediate temperatures renders them insulating. To accomplish this modeling, we developed a comprehensive modelling framework (KROGER) based on calculated defect formation energies and flexible thermodynamic conditions. These capabilities allow KROGER to capture full and partial defect equilibria amongst native defects and impurities occurring during specific semiconductor growth or fabrication processes. We use KROGER to model 873 charge-states of 259 defects involving 19 elements in conditions representing bulk crystal growth by edge-fed growth (EFG) and annealing in O2. Our methodology is transferrable to a wide range of materials beyond B-Ga2O3. Integration of thermodynamic and first-principles modelling of point defects provides insight into optimization of point defect populations in growth and processing. Energetics ; Thermodynamics ; BETA (programming language) ; Semiconductor ; Physics ; Statistical physics ; Point (geometry) ; Materials science ; Chemistry ; Mathematics ; Computer science ; Quantum mechanics ; Geometry Ga2O3 and related materials ; Magnesium Oxide Properties and Applications ; Advanced Photocatalysis Techniques
Authors: Mamoona Jillani | Suhaila Sapari | Syahrul Imran Abu Bakar | Fazira Ilyana Abdul Razak
Source: Malaysian Journal of Fundamental and Applied Sciences (article, 2025-04-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Computational Approaches in Predicting Nonlinear Optical Properties of Azobenzene Derivatives: “A Synergistic DFT - QSPR Perspective" The contribution of theoretical analysis and predictions in the development of nonlinear optics has significantly increased, successfully guiding experimental work to achieve favorable outcomes. Recent developments in nonlinear optics are discussed here through theoretical calculations involving density functional theory (DFT) and quantitative structure-property relationship (QSPR) perspectives. This study focuses on calculating the nonlinear optical (NLO) properties of azobenzene systems using computational strategies via DFT and QSPR methods. Although quantitative work on azobenzene is extensively reported, research relating this compound to NLO properties is limited, providing the main motivation for this study. Routes to calculate NLO properties are laid out and extensively discussed herein Azobenzene ; Quantitative structure–activity relationship ; Perspective (graphical) ; Nonlinear optical ; Nonlinear system ; Computational chemistry ; Biological system ; Chemistry ; Mathematics ; Computer science ; Materials science ; Artificial intelligence ; Organic chemistry ; Machine learning ; Molecule ; Physics ; Quantum mechanics Nonlinear Optical Materials Research ; Photochromic and Fluorescence Chemistry ; Nonlinear Optical Materials Studies
Authors: Abdel Haleem | Ashraf M. Ashmawy | Mohamed Rady | Mohamed A. M. Gad‐Elkareem | M. A. Mostafa
Source: Research Square (preprint, 2025-11-27)
Field: Materials Science — Materials Chemistry

Synthesis and Quantum Chemical Studies of polyfunctionally Substituted Pyridines Incorporating Pyrimidine Moiety for Corrosion Inhibition Malononitrile ; Hydrate ; Hydrazine (antidepressant) ; Moiety ; Derivative (finance) ; Yield (engineering) ; Pyrimidine ; Pyridine Corrosion Behavior and Inhibition ; Synthesis of Tetrazole Derivatives ; Inorganic and Organometallic Chemistry
Authors: Lan Xu | Zhaofan Li | Wenjie Xia
Source: npj Soft Matter (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Morphological and phase behaviors of symmetric diblock copolymers: insights from coarse-grained molecular dynamics simulations This study investigates the self-assembly behavior and morphological stability of symmetric AB diblock copolymers via coarse-grained molecular dynamics simulations. We focus on the effects of segmental incompatibility associated with interfacial interaction strength ( $${\varepsilon }_{(A,B)}$$ ), interaction range ( $${r}_{c,(B,B)}$$ ), and degree of polymerization (N) on the system morphology. By systematically varying these Lennard-Jones parameters governing intermolecular interactions, we quantify the resulting morphologies using domain spacing (D), the peak intensity of the structure factor S(q*), and the correlation length ( $${\xi }_{\text{fit}}$$ ). Our results reveal that enhanced B-block cohesive interactions by increasing the range of intermolecular interactions ( $${r}_{c,(B,B)}$$ $$\ge$$ 2.0) stabilize lamellar structures by suppressing curvature-induced instabilities and preserving domain periodicity, even at high miscibility between the A and B blocks. Correlation analysis reveals that longer chain lengths and extended cohesive ranges synergistically enhance long-range ordering and interdomain connectivity. This study establishes a quantitative computational framework linking intermolecular interaction parameters with microphase separation, offering a practical strategy for exploring nanoscale morphology in block copolymers via molecular simulations. Intermolecular force ; Lamellar structure ; Molecular dynamics ; Degree of polymerization ; Miscibility ; Intermolecular interaction ; Phase (matter) ; Copolymer ; Structure factor Block Copolymer Self-Assembly ; Polymer crystallization and properties ; Advanced Polymer Synthesis and Characterization
Authors: Yong‐Tung Hung | Yu Liu | T. Y. Wang | Yan‐Cheng Lin | Chi‐Ching Kuo | Wen‐Chang Chen
Source: Journal of Polymer Science (article, 2025-11-11)
Field: Materials Science — Polymers and Plastics

Biobased Polyimides Derived From Adenine Diamine With High Thermal Stability and Flame Retardancy ABSTRACT This study addresses the dual imperatives of sustainability and flame‐retardant safety in high‐performance polymers by utilizing nucleobases—specifically adenine—as renewable biobased monomers for the synthesis of a new series of polyimides. Among the synthesized polyimides, the one derived from the polymerization of the adenine‐derived diamine (ADA) with 4,4′‐(hexafluoroisopropylidene)diphthalic anhydride (6FDA), referred to as ADA‐6FDA, exhibits outstanding performance, with a glass transition temperature ( T g ) exceeding 356°C, a low coefficient of thermal expansion ( CTE ) of 25.2 ppm K −1 , and a remarkable limiting oxygen index ( LOI ) of 52%. These results indicate that the adenine structure imparts thermomechanical properties comparable to or superior to those of petroleum‐based polyimides. At the same time, the high nitrogen content provides an intrinsic flame‐retardant pathway through the release of inert gas and the formation of char. This heterocyclic contribution to high flame retardancy is also evidenced by a series of reference polyimides comprising aromatic or isosorbide‐based diamines. This work establishes a sustainable class of polyimides that combines high performance with enhanced safety, offering an eco‐friendly alternative for advanced electronic and aerospace applications. Limiting oxygen index ; Thermal stability ; Monomer ; Glass transition ; Diamine ; Polymer ; Inert gas ; Polymerization Synthesis and properties of polymers ; Flame retardant materials and properties ; Membrane Separation and Gas Transport
Authors: Nada Mansoor HASSAN | Salih Y. Darweesh | Ashwaq T. Dahham
Source: Materials Science (article, 2025-11-11)
Field: Materials Science — Ceramics and Composites

Investigation of Impact of Ceramic Nanomaterial Addition on Ductile Minerals: A Powder Metallurgy Approach The addition of ceramic nanomaterials has a clear effect on minerals that suffer from ductility, when silica (SiO2) is incorporated into nickel metal (Ni) in volume ratios of 2 %, 4 %, 6 %, 8 %, and 10 %. The powder metallurgy process involved mixing designated volume ratios, the powders are milled for two hours using a custom electric mixer. Subsequently, the powder is placed into a press mold with a diameter of 10 mm, and the pressing operation is executed using a hydraulic press at a pressure of (80 MPa) for one minute. The resulting samples were heated at (1100 °C) for two hours. Some tests were conducted before and after the thermal sintering process, and the thermal treatments yielded significant experimental results, with the Brinell method showing the highest hardness at 770 kg/mm2 and the best compressive strength at 68 MPa. Additionally, the lowest porosity recorded was 9 %. Regarding the structural findings, the scanning electron microscopy (SEM) and X-ray diffraction provided clear results for the fabricated models in terms of how the structural elements were connected and dependent on each other, as well as the characteristics of the reinforcing material and its ability to permeate through the surface of the nickel base material. Powder metallurgy ; Ceramic ; Sintering ; Brinell scale ; Scanning electron microscope ; Nanomaterials ; Compressive strength ; Nickel Advanced ceramic materials synthesis ; Electrophoretic Deposition in Materials Science ; Material Selection and Properties
Authors: Martin Stoehr | Todd J. Martı́nez
Source: ChemRxiv (article, 2025-09-01)
Field: Chemistry — Physical and Theoretical Chemistry

Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory Semiempirical quantum chemistry (SQC) methods offer fast quantum chemical insights by constructing and solving a parametric effective minimal basis Fock matrix.Establishing suitable parameterizations has long been a challenging and time-consuming task involving tedious grid searches or costly finite-difference gradients of carefully crafted loss functions based on select experimental data.The growing availability of differentiable programming environments that leverage algorithmic differentiation to obtain complex derivatives together with access to a wealth of reliable reference data from ab initio calculations offers a new and more efficient approach.In this work, we extend a previous, basic implementation of SQC methods in Py-Torch [J.Chem.Theory Comput.16, 4951-4962 (2020)] by including global algorithmic considerations into the code design.This allows for improved general applicability and establishes a robust back-end for rapid SQC parameterizations.In particular, we address the general differentiability of the eigensolver and the iterative SCF procedure.The new implementation offers drastic improvements in computing costs as well as memory footprint and provides increased stability in gradient evaluation.We highlight the importance of these advances and their improvements over existing formulations and illustrate their role in the context of SQC parameterization. Differentiable function ; Ab initio ; Quantum chemistry ; Computational chemistry ; Molecular orbital ; Quantum ; Quantum chemical ; Chemistry ; Physics ; Quantum mechanics ; Pure mathematics ; Mathematics ; Molecule History and advancements in chemistry ; Various Chemistry Research Topics
Authors: Ting Pan | Yu Shen | Sen‐Yu Zhang | Wei Huang | Wen‐Yong Lai
Source: Nano Research (article, 2025-11-11)
Field: Materials Science — Materials Chemistry

Flexible scintillator films for next-generation X-ray imaging: From materials innovation to conformal detection Scintillator-mediated indirect X-ray detectors, which transduce high-energy X-ray photons into detectable visible light, underpin critical applications in medical diagnostics, non-destructive imaging, and high-energy physics. Flexible scintillator films represent a transformative advancement for next-generation X-ray imaging, enabling conformal integration biological tissues and complex geometries. The pursuit of solution-processed scintillators with benchmark light yield, ultralow detection limit, and superior mechanical robustness constitute the primary objective in this field. This review comprehensively analyzes emerging high-performance scintillators, including lanthanide-doped nanocrystals, organic emitters, perovskites, metal–organic frameworks (MOFs), atomically metal clusters, and metal-organic complexes, focusing on strategies to enhance radioluminescence yield, minimize detection limits, and achieve mechanical robustness. We elucidate carrier dynamics from exciton formation to radiative recombination, alongside advanced fabrication paradigms for flexible/stretchable films <em>via</em> polymer encapsulation and intrinsically flexible designs. The resulting devices demonstrate exceptional capabilities in static, dynamic, and multifunctional imaging under ultralow doses. Critical frontiers in radiation stability, AI-accelerated material discovery, and light propagation engineering are outlined to guide future detector development. Scintillator ; Radioluminescence ; Photon ; Detector ; Robustness (evolution) ; Fabrication ; Photonics ; Nanowire Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Nanoplatforms for cancer theranostics
Authors: Shafqat Alauddin | Arshad Kamal
Source: International Journal of Science and Research (IJSR) (article, 2025-12-20)
Field: Materials Science — Materials Chemistry

Nanomaterials in Environmental Science: A Pathway to Eco-Friendly and Sustainable Solution for Environmental Issues Nanomaterials have gained significant attention in environmental science due to their unique properties, including high surface area, reactivity and adaptable characteristics. These materials offer revolutionary advancements in pollution remediation, water purification, air filtration, and energy storage. Their ability to interact at the nanoscale allows for enhanced efficiency in chemical reactions, making them indispensable in environmental applications. Despite their advantages, the potential ecological and health risks associated with nanomaterials necessitate comprehensive assessment and regulatory measures. This paper explores different types of nanomaterials, their specific applications in environmental science, underlying mechanisms of action, and associated risks. Additionally, it highlights future research directions and the development of safer nanomaterials to ensure sustainable environmental management. Sustainable development ; SAFER ; Environmental pollution ; Sustainability ; Human health ; Environmental impact assessment ; Sustainable energy Nanoparticles: synthesis and applications ; Environmental remediation with nanomaterials ; Magnesium Oxide Properties and Applications