jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pengfei She | Yanyan Qin | Yuxiang Zhou | Xiao-Kang Zheng | Feiyang Li | Shujuan Liu | Yun Ma | Qiang Zhao | Wai‐Yeung Wong
Source: Angewandte Chemie (article, 2024-03-11)
Field: Materials Science — Materials Chemistry

Photoactivated Circularly Polarized Luminescent Organic Radicals in Doped Amorphous Polymer Abstract Luminescent organic radicals, especially those with photoactivated circularly polarized luminescence (CPL) features, hold great significance for cutting‐edge optoelectronic applications, but their development still remains a challenge. In this study, we propose a novel strategy to achieve photoactivated CPL radicals by bonding two phosphine centers within an axial chiral system, yielding a compound of R/S ‐5,5‐bis(diphenylphosphino)‐4,4′‐bibenzo[d][1,3]dioxole ( R/S ‐BDP). The photoactivated R/S ‐BDP molecules in polymer matrix display a robust quantum yield of 19.8 % and a dissymmetry factor (g lum ) of 1.2×10 −4 , marking this work as the first example of photoactivated CPL radicals. Furthermore, the g lum is improved to 1.0×10 −2 by using a liquid crystal as host. Experimental and theoretical analyses reveal that R/S ‐BDP molecules, endowed with double phosphine cores in axial chirality, offer a direct way for intramolecular electron transfer upon photoirradiation. This leads to the generation of radical ionic pairs, which subsequently trigger the donor‐acceptor arrangement through intermolecular electron transfer, thereby resulting in stable radical emission. The extended photoactivated BDP‐F exhibits a remarkably high quantum efficiency of 57.8%. Ultimately, the distinctive photo‐responsive CPL radical luminescence has been successfully used for information displays and anti‐counterfeiting. Radical ; Luminescence ; Photochemistry ; Doping ; Amorphous solid ; Polymer ; Chemistry ; Materials science ; Optoelectronics ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Synthesis and Properties of Aromatic Compounds
Authors: Nermin A. Ragab | Mona O. El Shabrawy | Mai M. Farid | Mona M. Marzouk
Source: ChemistrySelect (article, 2024-07-04)
Field: Chemistry — Organic Chemistry

Flavonoids from <i>Pancratium aegyptiacum</i> M. Roem.: Exploring the Potential Anti‐Alzheimer's Activity through Network Pharmacology and In Silico Analysis Abstract The repurposing of therapeutic and preventive strategies against Alzheimer's disease (AD) is progressing rapidly. Pancratium aegyptiacum has been found to possess considerable anticholinesterase potential attributed to its alkaloid contents. In this study, the potential anti‐Alzheimer's activity of isolated flavonoids from P. aegyptiacum was investigated through computational analysis, focusing on the flavonoids rather than their well‐known alkaloids. Molecular docking was performed against three crucial targets involved in the development of AD, and the isolated phytoconstituents were analysed against these targets. Pathway enrichment analyses were also established, additionally, ADMETlab and PASS web servers predicted the pharmacological properties and potential biological functions of the isolated flavonoids. The phytochemical analysis of P. aegyptiacum aerial parts revealed the isolation and identification of eleven flavonoids. They were identified as derivatives of kaempferol (Km), quercetin (Qn) and isorhamnetin (Is). Our investigation revealed that these phytoconstituents potentially act against AD, with several phytochemicals showing superior binding affinity against essential AD targets. The Kyoto Encyclopaedia of Genes and Reactome pathway enrichment database revealed that isolated phytochemicals may have a role in regulating the immune pathway directly correlated to AD. Additionally, these phytochemicals exhibited lower toxicity with pleiotropic biological activities, including dementia treatment and neurotrophic factor enhancement. In silico ; Pharmacology ; Computational biology ; Chemistry ; Medicine ; Biology ; Biochemistry ; Gene Chemical synthesis and alkaloids ; Cholinesterase and Neurodegenerative Diseases ; Medicinal Plants and Neuroprotection
Authors: Wenqiang Liu | Boon Chong Lee | NingXi Song | Zhenghao He | Zi-An Shen | Yixin Lü | Ming Joo Koh
Source: Angewandte Chemie (article, 2024-04-23)
Field: Chemistry — Organic Chemistry

Electrochemical Synthesis of C(sp<sup>3</sup>)‐Rich Amines by Aminative Carbofunctionalization of Carbonyl Compounds Abstract Alkylamines form the backbone of countless nitrogen‐containing small molecules possessing desirable biological properties. Despite advances in amine synthesis through transition metal catalysis and photoredox chemistry, multicomponent reactions that leverage inexpensive materials to transform abundant chemical feedstocks into three‐dimensional α‐substituted alkylamines bearing complex substitution patterns remain scarce. Here, we report the design of a catalyst‐free electroreductive manifold that merges amines, carbonyl compounds and carbon‐based radical acceptors under ambient conditions without rigorous exclusion of air and moisture. Key to this aminative carbofunctionalization process is the chemoselective generation of nucleophilic α‐amino radical intermediates that readily couple with electrophilic partners, providing straightforward access to architecturally intricate alkylamines and drug‐like scaffolds which are inaccessible by conventional means. Electrochemistry ; Chemistry ; Electrode ; Physical chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Clarissa Beatriz Laurito | Lorenzo Gerard Pangan | Elliard Roswell Yanza | Donna Salve Hipolito | Ana Victoria Lloren
Source: KIMIKA (article, 2024-02-04)
Field: Materials Science — Biomaterials

In Vitro and In Silico Analysis of the Antifungal Activity of Beta-cyclodextrin and Cinnamon Oil Inclusion Complexes against Fusarium oxysporum f. sp. cubense-TR4 The Panama Disease-TR4 is a fatal disease of banana plants caused by the fungus Fusarium oxysporum f. sp. cubense-TR4 (Foc-TR4). Cinnamon oil has known antifungal properties, while beta-cyclodextrin has been proven to protect essential oils from degradation through encapsulation. The study aims to determine the effectiveness of cinnamon oil, and its beta-cyclodextrin complex against Foc-TR4, through their characterization, in vitro antifungal screening, and in silico docking analysis. The characterization of the complex yielded an encapsulation efficiency of 61.18%, an average particle size of 98.27 μm, while its calorimetry confirmed complex formation. Cinnamon oil, beta-cyclodextrin, and the complex were tested against Foc-TR4 through spread plate method against Ivagard (dialkyl dimethyl ammonium chloride) in triplicate. Among the treatments, the complex exhibited significantly weaker antifungal activity, with only cinnamon oil comparable with Ivagard at α = 0.05. Cinnamaldehyde displayed favorable binding energies of -6.1 and -4.9 kcal/mol against the Foc-TR4 proteins, and -3.7 kcal/mol against beta-cyclodextrin. This implies that cinnamaldehyde can spontaneously form stable complexes with the Foc-TR4 proteins or beta-cyclodextrin. These findings suggest the potential of cinnamaldehyde, in cinnamon oil and even in the inclusion complexes, as a viable antifungal treatment against Foc-TR4. Antifungal ; Fusarium oxysporum ; Fusarium oxysporum f.sp. cubense ; Cyclodextrin ; In silico ; In vitro ; Chemistry ; Biology ; Traditional medicine ; Botany ; Microbiology ; Fusarium wilt ; Organic chemistry ; Biochemistry ; Medicine Nanocomposite Films for Food Packaging ; Essential Oils and Antimicrobial Activity
Authors: Matthew Parry | Kenneth B. Crozier | Andrey A. Sukhorukov | Dragomir N. Neshev
Source: Physical review. B./Physical review. B (article, 2024-02-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of metasurfaces for lasing with symmetry constraints on the modes The development of active metasurface systems, such as lasing metasurfaces, requires the optimization of multiple modes at the absorption and lasing wavelength bands, including their quality factor, mode profile, and angular dispersion. Often, these requirements are contradictory and impossible to obtain with conventional design techniques. Importantly, the properties of the eigenmodes of a metasurface are directly linked to their symmetry, which offers an opportunity to explore mode symmetry as an objective in optimization routines for active metasurface design. Here we propose and numerically demonstrate a multiobjective optimization technique based on symmetry projection operators to quantify the symmetry of the metasurface eigenmodes. We present, as an example, the optimization of a lasing metasurface based on up-converting nanoparticles. Our technique allows us to optimize the absorption mode dispersion, as well as the directionality of the lasing emission, and therefore offers advantages for novel lasing systems with high directionality and low lasing threshold. Lasing threshold ; Symmetry (geometry) ; Dispersion (optics) ; Absorption (acoustics) ; Optics ; Laser ; Mode (computer interface) ; Physics ; Computer science ; Optoelectronics ; Mathematics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Advanced Antenna and Metasurface Technologies
Authors: Zheng‐Fei Liu | Xin‐Yi Ye | Lihua Chen | Li‐Ya Niu | Wei Jun Jin | Shaodong Zhang | Qing‐Zheng Yang
Source: Angewandte Chemie (article, 2024-01-03)
Field: Materials Science — Materials Chemistry

Spontaneous Symmetry Breaking of Achiral Molecules Leading to the Formation of Homochiral Superstructures that Exhibit Mechanoluminescence Abstract Chirality, with its intrinsic symmetry‐breaking feature, is frequently utilized in the creation of acentric crystalline functional materials that exhibit intriguing optoelectronic properties. On the other hand, the development of chiral crystals from achiral molecules offers a solution that bypasses the need for enantiopure motifs, presenting a promising alternative and thereby expanding the possibilities of the self‐assembly toolkit. Nevertheless, the rational design of achiral molecules that prefer spontaneous symmetry breaking during crystallization has so far been obscure. In this study, we present a series of six achiral molecules, demonstrating that when these conformationally flexible molecules adopt a cis ‐conformation and engage in multiple non‐covalent interactions along a helical path, they collectively self‐assemble into chiral superstructures consisting of single‐handed supramolecular columns. When these homochiral supramolecular columns align in parallel, they form polar crystals that exhibit intense luminescence upon grinding or scraping. We therefore demonstrate our molecular design strategy could significantly increase the likelihood of symmetry breaking in achiral molecular synthons during self‐assembly, offering a facile access to novel chiral crystalline materials with unique optoelectronic properties. Supramolecular chemistry ; Molecule ; Chirality (physics) ; Synthon ; Mechanoluminescence ; Supramolecular chirality ; Self-assembly ; Enantiopure drug ; Crystallization ; Materials science ; Luminescence ; Crystallography ; Chemical physics ; Symmetry breaking ; Chemistry ; Rational design ; Nanotechnology ; Chiral symmetry breaking ; Stereochemistry ; Enantioselective synthesis ; Organic chemistry ; Optoelectronics ; Physics Luminescence and Fluorescent Materials ; Crystallography and molecular interactions ; Methane Hydrates and Related Phenomena
Authors: Weiwei Shi | Tongyue Wang | Ziyi Yang | Yuxiang Ren | Dongyang Han | Yupeng Zheng | Xiangyu Deng | Shan Tang | Ji‐Shen Zheng
Source: Angewandte Chemie (article, 2024-01-09)
Field: Chemistry — Organic Chemistry

L‐Glycosidase‐Cleavable Natural Glycans Facilitate the Chemical Synthesis of Correctly Folded Disulfide‐Bonded D‐Proteins Abstract D‐peptide ligands can be screened for therapeutic potency and enzymatic stability using synthetic mirror‐image proteins (D‐proteins), but efficient acquisition of these D‐proteins can be hampered by the need to accomplish their in vitro folding, which often requires the formation of correctly linked disulfide bonds. Here, we report the finding that temporary installation of natural O‐linked‐β‐N‐acetyl‐D‐glucosamine (O‐GlcNAc) groups onto selected D‐serine or D‐threonine residues of the synthetic disulfide‐bonded D‐proteins can facilitate their folding in vitro, and that the natural glycosyl groups can be completely removed from the folded D‐proteins to afford the desired chirally inverted D‐protein targets using naturally occurring O‐GlcNAcase. This approach enabled the efficient chemical syntheses of several important but difficult‐to‐fold D‐proteins incorporating disulfide bonds including the mirror‐image tumor necrosis factor alpha (D‐TNFα) homotrimer and the mirror‐image receptor‐binding domain of the Omicron spike protein (D‐RBD). Our work establishes the use of O‐GlcNAc to facilitate D‐protein synthesis and folding and proves that D‐proteins bearing O‐GlcNAc can be good substrates for naturally occurring O‐GlcNAcase. Glycan ; Chemistry ; Disulfide bond ; Glycoside hydrolase ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Enzyme ; Glycoprotein Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Analysis ; Glycosylation and Glycoproteins Research
Authors: Guanqun Zhu | Zhiyang Liu | Qi Qi | Junfei Xing | Quan Li
Source: Angewandte Chemie (article, 2024-05-07)
Field: Materials Science — Materials Chemistry

Responsive Organic Fluorescent Aggregates Based on Ion‐π Interactions Away from Fluorescent Conjugated Groups Abstract Responsive organic luminescent aggregates have a wide range of application fields, but currently there is still a lack of reasonable molecular design strategies. Introducing ion‐π interactions into molecules can effectively alter their luminescent properties. However, current research typically focuses on ion localization at luminescent conjugated groups with the strong interaction forces. In this work, we introduce the flexible alkoxy chain spacers between fluorescent conjugated groups and ion‐π interaction sites, and then adjust the fluorescence performance of the molecule by changing the strength of ion‐π interactions. Bromine ion‐based molecules with strong ion‐π interactions exhibit high and stable fluorescence quantum yields in crystals and amorphous powders under the external stimuli. Hexafluorophosphate ion‐based molecules with weak ion‐π interactions have the high fluorescence quantum yield in crystals and very low fluorescence quantum yield in amorphous powders, showing variable fluorescence intensities under external stimuli. This demonstrates a new class of responsive organic luminescent solid‐state materials. Fluorescence ; Conjugated system ; Chemistry ; Ion ; Photochemistry ; Fluorescent labelling ; Organic chemistry ; Polymer Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Qing Jiang | Lei Wang | Haipeng Wei | Yuchen Peng | XU Guang-yan | Zhao‐Yang Li | Pengfei Liu | Zhenni Hu | Weiwei Niu | Yifan Chen | Hui Tang | Wangdong Zeng | Guangwu Li
Source: Angewandte Chemie (article, 2024-12-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Kinetically Stabilized Dianthraceno[2,3‐<i>a</i>:3′,2′‐<i>h</i>]‐<i>s</i>‐Indacene: Stable Kekulé Diradical Polycyclic Hydrocarbon with Triplet Ground State Abstract High‐spin polycyclic hydrocarbons (PHs) hold significant potential in organic spintronics and organic magnets. However, their synthesis is very challenging due to their extremely high reactivity. Herein, we report the successful synthesis and isolation of a kinetically blocked derivative ( 1 ) of dianthraceno[2,3‐ a : 3′,2′‐ h ]‐ s ‐indacene, which represents a rare persistent triplet diradical of a Kekulé PH. Its triplet ground state was unambiguously confirmed by electron paramagnetic resonance and superconducting quantum interference device measurements. Its structure was also unequivocally confirmed through X‐ray crystallographic analysis, and its electronic properties were systematically investigated by both experiments and theoretical calculations. The key design principle is to extend the π‐conjugation for achieving the decrease of the bonding interaction and the increase of the exchange interaction between unpaired electrons, which are essential for accessing the stable triplet ground state. Due to kinetic blocking, 1 shows a reasonable stability with a half‐life time of 64 h under ambient conditions. It has a narrow HOMO–LUMO energy gap and displays amphoteric redox behavior. Notably, its dication and dianion exhibit a closed‐shell ground state and near‐infrared absorption, and the structures were identified by X‐ray crystallographic analysis. This study will shed new light on the design and synthesis of novel stable PHs with high‐spin multiplicity. Diradical ; Chemistry ; Unpaired electron ; Ground state ; Dication ; Triplet state ; Electronic structure ; Electron paramagnetic resonance ; Photochemistry ; Computational chemistry ; Molecule ; Organic chemistry ; Nuclear magnetic resonance ; Atomic physics ; Singlet state Magnetism in coordination complexes ; Synthesis and Properties of Aromatic Compounds ; Electron Spin Resonance Studies
Authors: Delin Tang | Fang Zhang | Jinyun Luo | Zhihua Cai | Lin He | Guangfen Du
Source: Advanced Synthesis & Catalysis (article, 2024-10-04)
Field: Chemistry — Organic Chemistry

Synthesis of Vinyl Sulfones and Benzoxathiins via Base‐Catalyzed Reactions of <i>o</i>‐Hydroxyaryl Thiosulfonates and Ynones Abstract The cyclization reaction and hydrosulfonylation reaction of ynones have been simultaneously realized through a single operation. Under the mediation of cesium carbonate, different S ‐( α ‐hydroxyaryl) aryl thiosulfonates reacted with various ynones to produce functionalized vinyl sulfones in 37%–83% yields with E ‐selectivity. At the same time, a variety of benzoxathiins were formed in 42%–97% yields. Chemistry ; Catalysis ; Base (topology) ; Polymer chemistry ; Organic chemistry Sulfur-Based Synthesis Techniques ; Organic and Inorganic Chemical Reactions ; Chemical Synthesis and Reactions
Authors: Sami Tlais
Source:  (preprint, 2024-12-04)
Field: Chemistry — Physical and Theoretical Chemistry

AI-Driven Interest-Based Learning for Enhanced Engagement in General Chemistry This commentary explores the transformative potential of artificial intelligence (AI) in enhancing student engagement in general chemistry courses, particularly for engineering students with diverse backgrounds, interests, and career aspirations. Traditional teaching methods often struggle to address the specific interests of individual students in large and varied STEM classrooms, where a one-size-fits-all approach can leave many disengaged. By generating personalized, interest-driven prompts, AI offers a scalable solution to this challenge, tailoring educational content to resonate with each student’s unique profile. For instance, AI can adapt introductory chemistry concepts to align with students’ majors, hobbies, and cultural backgrounds, fostering a more meaningful connection to the material. This personalized approach encourages active learning, critical thinking, and motivation by illustrating how abstract scientific concepts apply to students’ lives and career goals. Furthermore, AI-driven customization aligns with student-centered learning theories, enabling students to take a more active role in their education and fostering an inclusive, culturally relevant classroom environment. This paper discusses the implications of AI-driven interest-based learning for STEM education and suggests pathways for expanding this approach to foster engagement, comprehension, and retention in foundational chemistry and beyond. Transformative learning ; Personalization ; Comprehension ; Active learning (machine learning) ; Student engagement ; Mathematics education ; Psychology ; Chemistry ; Pedagogy ; Computer science ; Artificial intelligence ; World Wide Web Various Chemistry Research Topics ; Biomedical and Engineering Education ; Educational Strategies and Epistemologies
Authors: Gaurav Deshmukh | Pushkar Ghanekar | Jeffrey Greeley
Source: ChemRxiv (preprint, 2024-06-24)
Field: Materials Science — Materials Chemistry

A combined first-principles and data-driven computational framework to analyze the surface structure, composition, and stability of binary alloy catalysts Pt-based bimetallic alloys are considerably more active than Pt for the oxygen reduction reaction (ORR). This increased activity has been attributed to weakening of the adsorption of ORR intermediates due to the presence of Pt “skins.” Density functional theory (DFT) calculations have, in turn, pointed to the importance of surface segregation energies and Pt leaching on the formation and stability of the skins on close-packed surfaces of Pt alloys. The generalizability of these insights across different chemical environments, surface compositions, and facets, however, remains a subject of active research and is the focus of this work. We present a generalized computational framework combining DFT calculations and data-driven methods to predict the stability of different Pt3X (X = Ni, Co, Fe, and Cu) alloy facets under vacuum conditions and in the presence of an electrochemical environment, wherein we analyze the combined effect of segregation, intrasurface phase separation, leaching, and surface oxidation as a function of electrode potential. The analysis reveals that a subtle interplay of these factors influences Pt skin formation and stability, with Pt segregation being a strong function of the surface structure, and continuous base metal dissolution being thermodynamically, although not always kinetically, favored at ORR-relevant voltages. Binary number ; Alloy ; Composition (language) ; Stability (learning theory) ; Binary alloy ; Surface (topology) ; Catalysis ; Materials science ; Computer science ; Metallurgy ; Mathematics ; Chemistry ; Geometry ; Arithmetic Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Hiroyuki Sakai | Kenroh Matsuda | Nobuaki Kikkawa | Seiji Kajita
Source: Computers in Human Behavior Artificial Humans (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Human divergent exploration capacity for material design: A comparison with artificial intelligence Applications of artificial intelligence (AI) to material design have attracted increasing attention in recent years. Although AI-aided material design holds great promise for some applications, whether it has surpassed human creativity remains uncertain. The aim of the current study was to compare the divergent exploration capacity of AI with that of humans on a material design task. Human participants were asked to find a high-performance lubricant molecule under searching conditions comparable to a state-of-the-art AI system. Results indicated that, on average, AI was able to find significantly better lubricant molecules. However, the best molecule found by AI fell short of the best molecule found by a human participant. Furthermore, the structural characteristics of the molecules found by AI and human participants differed significantly. These findings suggest that a state-of-the-art AI system is capable of surpassing human divergent exploration capacity in material design, as in other fields in which AI has advanced. Nevertheless, our results also demonstrate that human intelligence and AI can play complementary roles in covering a broader search space. This investigation opens up new possibilities for collaborative systems involving both AI agents and humans in material design. Artificial intelligence ; Computer science Machine Learning in Materials Science ; Manufacturing Process and Optimization ; Reinforcement Learning in Robotics