jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jusaina Eyyathiyil | Subhajit Ghosh Ghosh | Arunima Cheran | Silvano Geremia | Jatish Kumar | Neal Hickey | Pakkirisamy Thilagar
Source: Communications Chemistry (article, 2025-04-25)
Field: Materials Science — Materials Chemistry

Axial chirality-induced rigidification in aminoboranes enhances persistent room-temperature phosphorescence and circularly polarized luminescence Long-lived triplet exciton harvesting materials are of immense interest for applications in bioimaging, optoelectronics, anticounterfeiting, and sensing. However, achieving persistent room-temperature phosphorescence (pRTP) in metal-free systems remains a significant challenge. Herein, we present purely organic axially chiral aminoboranes (R/S-(BN)₂) with enhanced pRTP properties and circularly polarized luminescence (CPL). By introducing axial chirality, the dual-core (R/S-(BN)₂) system achieves steric-hindrance-caused rigidity, which restricts molecular motions, leading to superior phosphorescence properties. Notably, R-(BN)₂ demonstrates a phosphorescence quantum yield (Φ<sub>P</sub>) of 9.2% (S-(BN)₂ : Φ<sub>P</sub> = 8.7%) and an extended lifetime of 0.9 sec at room temperature, significantly outperforming its mono-core counterpart (BN)₁ (Φ<sub>P</sub> = 3.0% and τ<sub>P</sub> = 0.6 s). Theoretical analysis corroborates the observed improvements, revealing the synergistic role of borylation and axial chirality in stabilizing triplet states. Furthermore, the axially chiral aminoboranes exhibited CPL in dichloromethane solutions with a dissymmetry factor of ~10<sup>-3</sup>. These findings highlight the potential of axially chiral frameworks in designing efficient metal-free pRTP materials, as demonstrated in the security writing application, further paving the way for their use in bioimaging, anti-counterfeiting technologies, and next-generation organic electronics. Phosphorescence ; Luminescence ; Chirality (physics) ; Materials science ; Persistent luminescence ; Circular polarization ; Photochemistry ; Chemistry ; Optoelectronics ; Physics ; Optics ; Fluorescence ; Thermoluminescence ; Chiral symmetry ; Quantum mechanics Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Molecular Sensors and Ion Detection
Authors: Simin Lin | Xubin Wang | Hao Li | Jiancheng Zhou | Ruijuan Wen | Jun Ma | Shiwei Yin | Ling‐Ya Peng | Haonan Peng | Yu Fang
Source: Nature Communications (article, 2025-08-30)
Field: Materials Science — Materials Chemistry

Single-component-based multicolor emissions enabled by symmetry breaking Excitation-dependent multicolor emission from a single-component system, independent of aggregation, remains a fundamental challenge due to inherent difficulties in innovative principles. Herein, we propose a molecular symmetry-breaking strategy to enrich electronic processes, enabling the molecule to exhibit excitation-dependent multicolor emissions from one chemical entity. A star-shaped molecule, 1,3,5-(4-tert-butylphenyl-o-carboranyl-4-phenyl)benzene (Ph-3CP) is designed, where spatial restriction induces inequivalence among three bulky, non-planar branches. This asymmetry gives rise to a broad excitation-dependent emission range of nearly 175 nm across solution, amorphous, and crystalline states. Crystallization from different solvents successfully traps distinct asymmetric conformers of Ph-3CP, providing direct experimental evidence for the predicted symmetry-breaking structures from theoretical calculations. Structure-property relationship studies further reveal two distinct relaxation pathways that dominate the emission behavior of this molecular system. Leveraging these properties, we develop a single-component fluorescence sensor array that enables rapid and selective identification of chlorinated hydrocarbon vapors. This work provides a general strategy for designing multifunctional luminescent materials through symmetry-controlled excited-state engineering. Component (thermodynamics) ; Symmetry breaking ; Physics ; Computer science ; Biological system ; Biology ; Quantum mechanics Luminescence and Fluorescent Materials ; Advanced Optical Sensing Technologies ; Ocular and Laser Science Research
Authors: Polyssena Renzi | Alberto Lanfranco | Lucia Pazderová | Marco Rusconi | Jacopo Scarfiello | Annamaria Deagostino
Source: Organic & Biomolecular Chemistry (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthetic methodologies to access skipped dienes: a focus on the catalytic systems 1,4-Dienes, also known as skipped dienes, are widely diffused in natural products and serve as valuable synthetic intermediates. However, their synthesis continues to pose a substantial challenge. In recent years, there has been a notable development in the field, with the emergence of highly stereoselective methodologies for the construction of the 1,4-diene moiety. This review discusses the latest advances in the synthesis of skipped dienes, with a particular emphasis on the catalytic system and reaction mechanism. Metal-mediated (Ru, Co, Rh, Ir, Ni, Pd, Cu, Au, Ca, Ti, Cr, Yb), metal-free and organocatalyzed transformations as well as synergistic/dual and metallaphotoredox-catalysed reactions, published in the last five years, are reported. Moiety ; Diene ; Stereoselectivity ; Chemistry ; Catalysis ; Combinatorial chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Vahideh Hadigheh Rezvan | Jaber Salehzadeh
Source: ChemistrySelect (article, 2025-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring Charge Transfer Complexes of Fluoroquinolone Drugs and π‐Acceptors (Picric Acid and 3,5‐Dinitrobenzoic Acid): DFT Insights Into Electronic Interactions, Thermodynamic Stability, FMOs, and NLO Properties Abstract This research employs density functional theory (DFT) at the B3LYP/6–311G(d,p) level of theory to delve into the intricacies of charge transfer complexes (CTCs) formed between two fluoroquinolone antibiotics, norfloxacin and ciprofloxacin, serving as electron donors and π‐acceptors, namely picric acid and 3,5‐dinitrobenzoic acid. The study uncovers significant charge transfer interactions manifested through alterations in bond lengths, so Mulliken charge redistribution and an analysis of thermodynamic stability, evidenced by binding energies (ΔE° int ) ranging from −8.33 to −11.21 kcal mol −1 , alongside spontaneous complex formation as indicated by negative Gibbs free energy changes (‐ΔG°). The investigation further corroborates its findings through infrared (IR) and Ultraviolet–Visible (UV–vis) spectroscopic analyses, which strongly correlate with experimental data. This alignment not only substantiates the theoretical vibrational modes and electronic transitions computed in silico but also augments the reliability of the DFT method in evaluating CTCs. Additionally, an analysis of frontier molecular orbitals (FMOs) reveals that significant donor‐to‐acceptor charge transfer occurs, accompanied by a decrease in the HOMO‐LUMO energy gaps (ranging from 2.85 to 3.68 eV). This reduction indicates enhanced nonlinear optical (NLO) activity of the complexes. Most notably, the computed first hyperpolarizability values (β total ) range from 8.84 × 10 −30 to 17.09 × 10 −30 esu, demonstrating that these complexes exhibit superior NLO capabilities compared to urea. This finding highlights their potential applicability as advanced optoelectronics and pharmaceutical sciences materials. In conclusion, the insights gleaned from this DFT study reinforce the utility of theoretical methods in unveiling the properties of CTCs and emphasize their significance for further exploration and practical applications in diverse scientific domains. The robust consistency between computed predictions and experimental results underscores the efficacy of DFT as a powerful tool in understanding the electronic characteristics of CTCs. Picric acid ; Chemical stability ; Chemistry ; Computational chemistry ; Charge (physics) ; Chemical physics ; Organic chemistry ; Physics Nonlinear Optical Materials Research ; Structural and Chemical Analysis of Organic and Inorganic Compounds ; Crystallography and molecular interactions
Authors: Yuvaraj Tamilselvi | Moorthy Muruganandham | Kanagasabapathy Sivasubramanian | D. Vijayalakshmi | Tamilselvan Amirthalingam | D. Srinivasa Reddy | Avula Madhav | Jeyanthi Rebecca | P. S. Krishnan | S. Rajkumar | Palanivel Velmurugan
Source: Discover Nano (article, 2025-07-28)
Field: Materials Science — Materials Chemistry

Green synthesis of nanoparticles in cocos nucifera pollen extract using aluminium nitrate nanohydrate with biomedical application and food preservative container Green nanoparticle synthesis, which avoids the use of hazardous chemicals, offers a sustainable alternative to traditional techniques. The purpose of this study was to create aluminium oxide nanoparticles (Al<sub>2</sub>O<sub>3</sub> NPs) by utilizing pollen extract from Cocos nucifera and aluminium nitrate nanohydrate. The spherical shape of the nanoparticles, which ranged in size from 10 to 100 nm and had a prominent absorption peak at 281 nm, was shown by characterization using ultraviolet-visible spectroscopy (UV-Vis), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and High-resolution transmission electron microscopy (HRTEM). The existence of biomolecules that served as capping and reducing agents was verified by FTIR. An IC₅₀ of 43.17% indicated that the produced Al<sub>2</sub>O<sub>3</sub> NPs had considerable antioxidant activity. MIC (Minimum Inhibitory Concentration) and MBC (Minimum Bactericidal Concentration) values of 0.625 mg/mL were found in antibacterial experiments, which demonstrated considerable inhibition zones against E. coli (up to 21 mm) and S. aureus (up to 16 mm). E coli and S. aureus biofilm formation was reduced by 72.46% and 48.55%, respectively, by the nanoparticles. The food-grade covered containers maintained their antibacterial properties even after being cleaned, suggesting that they could be used as environmentally beneficial food preservatives. This work emphasizes how green-synthesised Al<sub>2</sub>O<sub>3</sub> NPs can be used in environmentally friendly food packaging. The long-term performance and safety under actual storage circumstances should be the main topics of future research. Fourier transform infrared spectroscopy ; Nuclear chemistry ; Preservative ; Nanoparticle ; Green chemistry ; High-resolution transmission electron microscopy ; Green tea extract ; Antibacterial activity ; Chemistry ; Materials science ; Chemical engineering ; Nanotechnology ; Transmission electron microscopy ; Food science ; Organic chemistry ; Green tea ; Catalysis Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Electrospun Nanofibers in Biomedical Applications
Authors: Abu T. Shahid | Michael Hofmann | José Dinis Silvestre | Mário Garrido | João R. Correia
Source: Journal of Polymers and the Environment (article, 2025-05-29)
Field: Materials Science — Biomaterials

Life Cycle Assessment of Novel Partially Bio-Based Unsaturated Polyester Resins Abstract The growing concern over climate change and sustainability is promoting the development of partially bio-based unsaturated polyester resins (UPRs). However, being developed from renewable sources does not necessarily guarantee a better environmental profile for these materials, which justifies a detailed investigation of their environmental impacts. This paper presents a cradle-to-gate life cycle assessment (LCA) of five recently developed bio-based UPR formulations comprising renewably sourced chemical compounds, namely fumaric acid, dimer fatty acid, 2,5-furandicarboxylic acid, 1,3-propanediol, and isosorbide, as well as partially replacing styrene (50%) with 2-hydroxyethyl methacrylate as reactive diluent, considering inventory data from literature and purpose-made processes. As a benchmark, a typical oil-based UPR composition was also considered. The bio-based UPRs show improved environmental performance in various categories (e.g., climate change total, ozone depletion), reducing environmental impacts up to 90%. On the other hand, worse environmental performance was found in acidification, eutrophication (freshwater, terrestrial), and renewable primary energy impact categories. The main contributors to the higher impacts of the bio-based UPRs were found to be 2,5-furandicarboxylic acid, 1,3-propanediol, and 2-hydroxyethyl methacrylate. Fumaric acid and 1,3-propanediol have significant contributions to CO 2 sequestration. The single scores for the bio-based UPRs also show a reduction in impact ranging between 18 and 39% compared to the oil-based UPR. Materials science ; Polyester ; Unsaturated polyester ; Composite material ; Polymer science biodegradable polymer synthesis and properties ; Chemistry and Chemical Engineering ; Catalysis for Biomass Conversion
Authors: Timothée Stoerkler | Denis Frath | Gilles Ulrich | Pascal Retailleau | Denis Jacquemin | Julien Massue
Source: The Journal of Organic Chemistry (article, 2025-05-21)
Field: Materials Science — Materials Chemistry

Synthesis, Photophysical Properties, and Ab Initio Calculations of Dual Solution-Solid-State-Emitting Ethynyl-Extended Boranil Complexes We describe herein the synthesis along with full photophysical and computational studies of three series of boranil complexes (Series I-III), incorporating extended ethynyl substitution, either on the imino side (Series I), on the phenolic side (Series II), or on both sides (Series III), in order to assess the impact of the insertion of electron donors or acceptors on the fluorescence properties. A full photophysical study in solution (various solvents) demonstrated the presence of a strong intramolecular charge transfer process within these boron complexes, with fluorescence colors spanning the entire visible range. Additionally, these compounds are also emissive in the solid state, on a similar wide fluorescence range, thus providing more examples of dual solution- and solid-emissive fluorophores, based on boron complexes. Theoretical calculations on both anil ligands and boranil complexes rationalize the charge transfer nature of the excited states involved in the emissive transitions. Solid-state ; Dual (grammatical number) ; Ab initio ; Computational chemistry ; Ab initio quantum chemistry methods ; Materials science ; Chemistry ; Physical chemistry ; Molecule ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Covalent Organic Framework Applications
Authors: Baojian Zhang | Rui Liu | Liangwei Li | Weihong Guo | Biluan Zhang | Bosheng Chen | Weidong Yuan | Pan Li | Shaowen Zhang | Jinlong Wang | Ji Yang | Zhu Luo | Yanbing Guo
Source: Nature Communications (article, 2025-08-22)
Field: Materials Science — Materials Chemistry

Ultra-stable low-coordinated PtSA/CeZrO2 ordered macroporous structure integrated industrial-scale monolithic catalysts for high-temperature oxidation Platinum-group metals (Pt) commonly used in thermal catalytic processes often suffer from catalyst deactivation, such as Pt sintering, Pt overoxidation, and Pt loss under high-temperature conditions. To address these, we present a novel Pt<sub>SA</sub>/CeZrO<sub>2</sub> catalyst, featuring isolated Pt single atoms (Pt<sub>SA</sub>) on a Ce<sub>0.8</sub>Zr<sub>0.2</sub>O<sub>2</sub> support with an ordered macroporous (OM) structure. Firstly, Zr-stabilized dynamic low-coordinated Pt<sub>SA</sub> releases more free d-electrons by reducing Pt-O bond occupation, thereby preserving peroxide activity at high temperatures and enhancing propane C-H activation. Additionally, the OM structure prevents Pt loss and reduces Pt loading to 0.4 g<sub>Pt</sub>/L, compared with 0.9 g<sub>Pt</sub>/L in commercial diesel oxidation catalysts. As a result, the Pt<sub>SA</sub>/CeZrO<sub>2</sub> maintains 92% conversion at 450 °C even after 50 h aging at 800 °C with 10 vol.% H<sub>2</sub>O. Finally, the catalyst is integrated into a 3.4-liter commercial cordierite monolith for developing and scaling robust catalytic converters. Catalysis ; Materials science ; Chemical engineering ; Scale (ratio) ; Nanotechnology ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Qiong Liu | Qiyun Deng | Changxu Zhu | Kongqi Chen | Lidan Chen | Zhaohui Sun | Ben Zhong Tang | Zhiming Wang
Source: Science China Chemistry (article, 2025-01-02)
Field: Chemistry — Organic Chemistry

Specific staining and precise killing of cancer cells through fusion of pharmaceutical chemistry and π-bridge effect design philosophy Abstract The development of an advanced phototheranostic platform that combines imaging and therapy in a single agent is an appealing yet challenging task. In this study, we successfully constructed three novel fluorescent probes by leveraging pharmaceutical chemistry and the design philosophy of the π -bridge effect. Through a systematic comparative analysis of their fluorescence properties, water solubility, molecular conformation, and electrostatic potential, we revealed the fundamental principles governing the optical behavior and biological selectivity of these probes. Notably, the probe TPhIQ-CNTh demonstrated extended fluorescence in the near-infrared region, a significant aggregation-induced emission (AIE) effect, and the ability to distinguish tumor cells from normal cells. Moreover, it efficiently generated reactive oxygen species (ROS) and specifically labeled lipid droplets, enabling the precise staining and killing of cancer cells. This study presents a practical strategy for designing precise tumor treatments that integrate efficient imaging-guided photodynamic therapy (PDT) by harnessing the unique properties of AIE materials. Bridge (graph theory) ; Staining ; Chemistry ; Nanotechnology ; Biophysics ; Combinatorial chemistry ; Materials science ; Biology ; Medicine ; Internal medicine ; Genetics Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Hèctor López‐Laguna | Marianna Teixeira de Pinho Favaro | Sara Chellou-Bakkali | Eric Voltà‐Durán | Eloi Parladé | Julieta M. Sánchez | José Luís Corchero | Ugutz Unzueta | Antonio Villaverde | Esther Vázquez
Source: ACS Applied Materials & Interfaces (article, 2025-02-26)
Field: Materials Science — Biomaterials

Citrate-Assisted Regulation of Protein Stability and Secretability from Synthetic Amyloids The mammalian endocrine system uses functional amyloids as dynamic depots to store and release protein hormones into the bloodstream. Such depots, acting as secretory granules within the microscale, are formed in specialized cells by the coordination between the ionic, divalent form of zinc (Zn<sup>2+</sup>) and the imidazole ring from accessible His residues. The reversibility of such cross-linking events allows for the release of monomeric or oligomeric forms of the functional protein for biological activity. In vitro, and mimicking such a natural coordination process, synthetic amyloidal granules with secretory properties can be fabricated using selected therapeutic proteins as building blocks. Then, these microparticles act as delivery systems for endocrine-like, sustained protein release, with proven applicability in vaccinology, cancer therapy, regenerative medicine, and as antimicrobial agents. While the temporal profile in which the protein is leaked from the material might be highly relevant to clinically oriented applications, the fine control of such parameters remains unclear. We have explored here how the kinetics of protein release can be regulated by intervening in the storage formulation of the granules, through the concentration of citrate not only as a buffer component and protein stabilizer but also as a chelating agent. The citrate-assisted, time-prolonged regulatable release of proteins, in their functional form, opens a spectrum of possibilities to adjust the preparation of synthetic secretory granules to specific clinical needs. Materials science ; Protein stability ; Chemical engineering ; Nanotechnology ; Biochemistry ; Biology Supramolecular Self-Assembly in Materials ; Glycosylation and Glycoproteins Research ; Chemical Synthesis and Analysis
Authors: M. Mokhtar | Tom Heppler | James Mack
Source: Green Chemistry (article, 2025-01-01)
Field: Chemistry — Electrochemistry

Mechanochemically mediated electrosynthesis: unveiling a new pathway for redox reactions under mechanochemical conditions Mechanochemically mediated electrochemistry enables sustainable organic synthesis under slurry/paste conditions, achieving high yields and faster reaction times for aromatic bromide reduction and sulfonamide synthesis with minimal solvent. Electrosynthesis ; Redox ; Mechanochemistry ; Chemistry ; Electrochemistry ; Nanotechnology ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry ; Materials science ; Electrode ; Physical chemistry Electrochemical Analysis and Applications ; Advanced Chemical Sensor Technologies ; Radical Photochemical Reactions
Authors: Yang Fei | Qiuxiang Wang | Feng Wang | Guozheng Zhang | Min Hu | Tianpeng Ding | Tao Zhao | Xu Xiao
Source: InfoMat (article, 2025-01-02)
Field: Materials Science — Materials Chemistry

M‐site dependent terahertz intrinsic absorption in <scp>MXenes</scp> Abstract Ultrathin terahertz (THz) absorbing films are critical as building blocks for THz devices and systems. Although few‐layer Ti 3 C 2 T x MXene assemblies have approached the terahertz (THz) intrinsic absorption limit, it remains important to explore the THz intrinsic absorbing properties of other MXenes, which may elucidate the mechanism of THz‐matter interactions for the future guidance of material design. In this study, eight representative MXenes with different M‐sites were systematically analyzed. Surprisingly, the Ti 2 CT x thin film with direct current (DC) conductivity 26 times lower than that of the Ti 3 C 2 T x film possessed similar high THz absorbing properties. Due to the significantly lower electron concentration of Ti 2 CT x compared to that of Ti 3 C 2 T x , we concluded that the exceptional THz intrinsic absorption of Ti 2 CT x stemmed from its high terahertz electron mobility ( μ THz ), which was attributed to its low electron effective mass (m*). Because the THz intrinsic absorption was determined by THz conductivity, which was proportional to the ratio of electron density ( n ) to electron effective mass (m*), we proposed that optimizing n /m* was crucial for achieving high THz intrinsic absorption in MXenes. This study not only explored the underlying THz‐matter interaction mechanism in MXenes but also provided guidance for designing high THz absorption materials. image MXenes ; Terahertz radiation ; Absorption (acoustics) ; Chemistry ; Optoelectronics ; Physics ; Materials science ; Nanotechnology ; Optics MXene and MAX Phase Materials ; 2D Materials and Applications ; Energy Harvesting in Wireless Networks