jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tao Li (86810) | Bai-Tong Liu (11100597) | Jia-Chuan Liu (4614643) | Niharika Ashutosh Sule (21370993) | Jennifer T. Ou (21370996) | Jim Y. Huang (21370999) | Chenxin Ou (21371002) | Jian-Hua Jia (1549726) | Yuanning Feng (4053352)
Source: Figshare (article, 2025-05-15)
Field: Materials Science — Materials Chemistry

Near-InfraredEmission in Organic Cocrystals Basedon Twisted-Component Pseudoencapsulation Near-infrared (NIR) fluorescence, prized for deep optical penetration and high spatial resolution, can be achieved in organic cocrystals via donor–acceptor (D–A) charge-transfer (CT) emissions. We have rationally synthesized a series of cocrystals consisting of a twisted tetrachloroperylene dianhydride (<b>TCPDA</b>) as the electron-deficient acceptor, incorporating respectively with three different polycyclic aromatic hydrocarbonsi.e., triphenylene (<b>TP</b>), coronene (<b>Cor</b>), and perylene (<b>Per</b>)as electron-rich donors. The introduction of a twisted component provides a pseudoencapsulation strategy to achieve fine-tuned control over stoichiometries, solid-state superstructures, and D–A interactions. Fluorescence emission spectra of these three cocrystals cover a wide range of wavelengths up to 861 nm. <b>TP</b>–<b>TCPDA</b> cocrystals with a two-photon absorption band reach into the NIR-II region because of the manipulation of the twisted configuration and noncovalent interactions. The pseudoencapsulation strategy of applying twisted components in cocrystals holds considerable promise for the future design and synthesis of advanced optical materials. Triphenylene ; Coronene ; Perylene ; Cocrystal ; Absorption (acoustics) ; Supramolecular chemistry Luminescence and Fluorescent Materials ; Crystallography and molecular interactions ; Synthesis and Properties of Aromatic Compounds
Authors: Arpita Hota | Aakash Ravikant Likhar | Sadiya Tanga | Arkadeep Karmakar | Deepak Asthana | Basudeb Maji
Source: Nanoscale (article, 2025-12-26)
Field: Chemistry — Organic Chemistry

Tunable naphthalimide-based fluorogenic intracellular nanoaggregates trigger ROS-mediated DNA damage and apoptosis in triple-negative breast cancer cells We report new classes of naphthalimide homodimers with diverse linker chemistry that help fine-tune molecular aggregation properties in aqueous medium and cells. Naphthalimide derivatives with positively charged linkers show nanoaggregation and excimer formation in aqueous medium but fail to exert any cellular activity. In contrast, the protonatable amino acid functionality in the linker exhibits prominent cellular aggregation, anticancer activity, and impaired migratory activity in triple-negative breast cancer (TNBC) cells, specifically MDA-MB-231. Amino acid-infused naphthalimide derivatives exhibit a high aggregation propensity, resulting in aggregation-induced enhanced emission and an extended fluorescence lifetime. Variable temperature NMR and powder XRD decipher the molecular basis of the aggregation and confirm the π-π stacking of the naphthalimide rings as the driving force. SEM and TEM studies provide further morphological insight into how molecules aggregate into thread-like structures and eventually collapse into nanoaggregates. Importantly, the introduction of chirality in the amino acid side chain further enhances anticancer activity by elevating cellular reactive oxygen species, inducing intense DNA damage, and increasing intrinsic caspase activity towards programmed cell death in TNBC. Such acute cytotoxicity of naphthalimide derivatives at low micromolar concentrations may help develop novel therapeutics against extremely aggressive and chemoresistant TNBC. Linker ; DNA damage ; Cytotoxicity ; Intracellular ; Stacking ; Apoptosis ; Fluorescence ; Molecule ; Cancer cell Supramolecular Chemistry and Complexes ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Harshita | Murali Sastry | Shanthi Priya Samudrala
Source: Nanoscale (review, 2025-12-05)
Field: Materials Science — Materials Chemistry

Nanozymes for clean energy catalysis: unlocking potential, progress and perspectives The growing need for sustainable and efficient energy conversion has driven the development of advanced catalytic materials. In this quest, nanozymes-nanomaterials that mimic the catalytic functions of natural enzymes emerge as promising candidates due to their tunable catalytic properties, high operational stability, and cost-effectiveness. This review presents recent advancements in the applications of nanozymes for clean energy technologies, focusing on their mechanistic roles and engineering strategies within the scope of key reactions, including hydrogen evolution reaction (HER), oxygen evolution and reduction reactions (OER, ORR), CO<sub>2</sub> reduction, biofuel production, and methane-to-methanol conversion. The fundamental classes of nanozymes, their structure-activity relationships, and how their fine-tuned properties aid energy conversion in systems such as biofuel cells, electrolyzers, and fuel cells are also discussed. To underscore their practical advantages, nanozymes are benchmarked against conventional catalysts using key performance metrics such as turnover frequency, cost, and stability. Additionally, the review addresses challenges associated with limited selectivity, incomplete mechanistic understanding, and scalability while also highlighting emerging technologies such as nanostructuring, doping, hybridization, and 3D printing. By mapping recent advances and identifying critical research gaps, this review underscores the potential of established nanozymes and nanozyme-inspired catalytic systems as next-generation catalysts for clean energy applications and their role in advancing the transition toward a carbon-neutral and circular energy economy. Scope (computer science) ; Clean energy ; Scalability ; Sustainable energy ; Key (lock) ; Catalysis ; Fuel cells ; Renewable energy Advanced Nanomaterials in Catalysis ; Electrocatalysts for Energy Conversion ; Polyoxometalates: Synthesis and Applications
Authors: Agata Czernuszewicz | Alan R. Pelton | Matthew Carl | Julie Slaughter
Source: MRS Communications (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

Tailoring Nitinol for elastocaloric application Austenite ; Plateau (mathematics) ; Transition temperature ; Temperature cycling ; Shape-memory alloy ; Cryogenic temperature Shape Memory Alloy Transformations ; Magnetic and transport properties of perovskites and related materials ; Ferroelectric and Piezoelectric Materials
Authors: Jueli Shi | Yaxin Cheng | Ting Wang | Yanhua Peng | Xinlong Lin | Bing Tang | Mingbao Feng | Zechao Zhuang | Yuanmiao Sun | Xin Yu | Zhichuan J. Xu
Source: Angewandte Chemie (article, 2025-05-05)
Field: Materials Science — Materials Chemistry

Site‐Specific Spin State Modulation in Spinel Oxides for Enhanced Nonradical Oxidation Abstract Spinel oxides hold tremendous potential for driving advanced oxidation processes, yet the underlying mechanism for maximizing their activity remains unclear. In this study, we leverage tetrahedral and octahedral site interactions in Mn x Co 3‐x O 4 to modulate the spin states, specifically spin alignment and spin moment, thereby enhancing periodate (PI) activation and catalytic performance in contaminant degradation. Through combined experimental and density functional theory (DFT) analyses, we elucidate the role of spin alignment at synergetic tetrahedral and octahedral sites in facilitating quantum spin exchange interactions (QSEI) with an efficient electronic spin channel for charge transfer. Meanwhile, the engineered high spin configuration in CoMn 2 O 4 raises the d ‐band center, favoring stable PI* surface complex formation and accelerating the rate‐determining desorption of IO 3 − with a lower‐ICOHP value during the catalytic degradation of ciprofloxacin. As a result, the fine‐tuned spin state of CoMn 2 O 4 leads to enhanced overall reaction kinetics, with a 2.5‐fold increase compared to MnCo 2 O 4 and up to 22‐fold increase compared to the octahedrally‐active only catalysts. Such a site‐specific modulation has been found applicable to other spinel oxides, enlightening fine‐tuned electronic structure for maximizing catalytic performance. Spinel ; Oxidation state ; Chemistry ; Modulation (music) ; Photochemistry ; Materials science ; Catalysis ; Physics ; Biochemistry Catalytic Processes in Materials Science ; Phase-change materials and chalcogenides ; Nonlinear Optical Materials Studies
Authors: Silvia Hofmann (22755002) | Peter Lemmens (1776352) | Angela Möller (1680808)
Source: Figshare (article, 2025-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring Momentumand Information Transfer of StructuredLight to Adapted Liquid Crystals We report on an experimental assessment of the generally weak coupling of the electromagnetic phases of structured light to matter. Using a systematic study of a liquid crystal series including plasmonic particles, we optimized the reflectivity of the chiral phase, leading to a high sensitivity and discrimination of orbital angular momenta states of light. The involved inelastic scattering shows a decisive dependence of its energy on scattering vectors in comparing different scattering geometries (transmission and backscattering), and of intensity on fine-tuning the ratio of cholesteryl nonanoate (CN) doped with cholesteryl chloride (CC), CN:<i>x</i>CC. We provide spectroscopic evidence for an important role of geometric resonances of the light wavelength with the chiral pitch length and propagation vector, <i>p</i>(<i>T</i>, <i>x</i>), of the liquid crystal. We show that inelastic scattering originates from an exchange process, which is identified by momentum transfer. Tailoring the materials, adding plasmonic effects, and optimizing the laser wavelength, we managed to enhance the low energy response by 42 and 71%, respectively. The role of long-range dipolar interactions as well as geometric and electronic resonances are discussed to dominate these processes and their characteristic energy scales. Our work adds an interesting aspect to potential applications of liquid crystals in advanced photonics such as relevance for enhanced information transfer and communication. Plasmon ; Scattering ; Light scattering ; Liquid crystal ; Momentum transfer ; Structured light ; Angular momentum ; Wavelength ; Coupling (piping) Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Quantum optics and atomic interactions
Authors: Estefanía Fernández | Pedro J. Ramírez | Pablo G. Lustemberg | Rúben Pérez | M. V. Ganduglia-Pirovano | José A. Rodríguez
Source: Angewandte Chemie (article, 2025-07-25)
Field: Materials Science — Materials Chemistry

Engineering PdAu/CeO <sub>2</sub> Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water Abstract The direct conversion of methane‐to‐methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of PdAu/CeO 2 catalysts in enabling selective methane transformation under mild conditions, using only water as the sole oxidant. Through a combination of experimental techniques, including XPS and catalytic testing, alongside density functional theory (DFT) calculations, we demonstrate that a Pd 0.3 Au 0.7 /CeO 2 catalyst, which predominantly exposes isolated Pd atoms, achieves remarkable methanol selectivity (∼80%) at 500 K with a 1:1 methane‐to‐water ratio. While Pd/CeO 2 efficiently activates methane, its tendency for overreaction leads to complete methanol decomposition, thereby limiting selectivity. Alloying Pd with Au on ceria mitigates this over‐reactivity, preventing methanol degradation while maintaining sufficient catalytic activity. The PdAu/CeO 2 composite exhibits a synergistic effect: Pd in contact with the ceria support facilitates methane activation and water dissociation, while Au fine‐tunes reactivity to promote methanol formation. DFT calculations confirm that isolated Pd sites at the PdAu/CeO 2 interface play a key role in balancing activity and selectivity. This work underscores the importance of alloy/oxide interfaces in controlling selective methane conversion with water and offers valuable insights for designing highly efficient catalysts for methanol synthesis. Methane ; Alloy ; Methanol ; Oxide ; Materials science ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Ottavio Bedocchi | Jan Polena | Jana Okoroncekova | Petr Slavíček | Petr Klán
Source: ChemRxiv (preprint, 2025-04-30)
Field: Chemistry — Organic Chemistry

Engineering the Photophysics of Cyanines by Chain C1´ Substituents Cyanine dyes are widely used in bioimaging, sensing, optoelectronic, or even medicinal applications due to their tunable photophysical properties. However, controlling their electronic structures and photophysical properties remains a challenge. Here we report a novel synthetic route to pentamethine and heptamethine cyanines bearing C1´ chain substituents that allow unprecedented control of their electronic and photophysical properties. By varying the terminal heterocycle (symmetric or asymmetric cyanines) and introducing various substituents at the 1´-position, such as methyl, n-propyl, i-propyl, t-butyl, and cyano groups, we investigated the role of symmetry breaking and its impact on bond length alternation (BLA) and out-of-plane rotation (OPR). Our analysis shows that OPR, coupled with BLA, suppresses or hypsochromically shifts the first absorption band, thereby significantly altering the absorption properties of the studied dyes. This effect is particularly pronounced in structures with different heterocyclic end groups and bulky substituents at the 1´-position, which induce strong electronic and geometric distortions. Through quantum chemical calculations and spectroscopic analyses, we demonstrate how these modifications can be utilized to fine-tune their absorption and emission properties, paving the way for their further customization. Our study not only presents the synthesis of previously unex-plored novel basic cyanine derivatives, but additionally offers a versatile approach to tailor their photophysics through targeted structural modifications at the 1´-position. Chain (unit) ; Chemistry ; Photochemistry ; Physics Organic Chemistry Cycloaddition Reactions ; Porphyrin and Phthalocyanine Chemistry
Authors: Ottavio Bedocchi | Jan Polena | Jana Okoroncekova | Petr Slavíček | Petr Klán
Source: ChemRxiv (preprint, 2025-05-28)
Field: Chemistry — Organic Chemistry

Engineering the Photophysics of Cyanines by Chain C1´ Substituents Cyanine dyes are widely used in bioimaging, sensing, optoelectronic, or even medicinal applications due to their tunable photophysical properties. However, controlling their electronic structures and photophysical properties remains a challenge. Here we report a novel synthetic route to pentamethine and heptamethine cyanines bearing C1´ chain substituents that allow unprecedented control of their electronic and photophysical properties. By varying the terminal heterocycle (symmetric or asymmetric cyanines) and introducing various substituents at the 1´-position, such as methyl, n-propyl, i-propyl, t-butyl, and cyano groups, we investigated the role of symmetry breaking and its impact on bond length alternation (BLA) and out-of-plane rotation (OPR). Our analysis shows that OPR, coupled with BLA, suppresses or hypsochromically shifts the first absorption band, thereby significantly altering the absorption properties of the studied dyes. This effect is particularly pronounced in structures with different heterocyclic end groups and bulky substituents at the 1´-position, which induce strong electronic and geometric distortions. Through quantum chemical calculations and spectroscopic analyses, we demonstrate how these modifications can be utilized to fine-tune their absorption and emission properties, paving the way for their further customization. Our study not only presents the synthesis of previously unex-plored novel basic cyanine derivatives, but additionally offers a versatile approach to tailor their photophysics through targeted structural modifications at the 1´-position. Chain (unit) ; Photochemistry ; Chemistry ; Physics ; Quantum mechanics Organic Chemistry Cycloaddition Reactions ; Porphyrin and Phthalocyanine Chemistry
Authors: Eliane Engels | Hanna Koepcke | Marko Lörsch | Patrick David Römgens | Anna Katharina Helm | Simone Leingang | Elisabeth Kaifer | Hans‐Jörg Himmel
Source: Chemistry - A European Journal (article, 2025-10-25)
Field: Chemistry — Inorganic Chemistry

Steric Restraints in Redox‐Active Guanidine Ligands and Their Impact on Coordination Chemistry The introduction of redox-active ligands into coordination compounds is attractive for a number of applications; intramolecular electron transfer between a redox-active ligand and a metal is the basis for applications in switchable devices and advanced redox catalysis for multielectron substrate activations. A fine-tuning of the properties of redox-active ligands focusses on the redox potential and frontier orbital energies, as well as the steric demand and coordination mode. In this work, we report the first synthesis of new o-diguanidino-benzene ligands in which the two guanidino groups are connected through an alkyl chain of different length. The introduction of an ethylene bridge between the two guanidino groups turns a strongly coordinating ligand into a noncoordinating molecule, while keeping its strong Brønsted basicity. These features qualify the ethylene-bridged compound as a powerful alternative to Huenig's base, diisopropyl-ethyl-amine. The change from an ethylene to a propylene bridge switches back on the coordination ability. It is also possible to introduce a methyl group to the central C atom of the propylene bridge without loss of nucleophilic properties. The analysis, based on a variety of metal complexes, identifies three structural parameters to assay the structural restraint. Macrocyclic tetraguanidines are also formed. Steric effects ; Intramolecular force ; Ligand (biochemistry) ; Coordination complex ; Nucleophile ; Redox ; Ethylene ; Reactivity (psychology) Metal-Organic Frameworks: Synthesis and Applications ; Metal complexes synthesis and properties ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: S. Hofmann | P. Lemmens | Angela Möller
Source: ACS Omega (article, 2025-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring Momentum and Information Transfer of Structured Light to Adapted Liquid Crystals We report on an experimental assessment of the generally weak coupling of the electromagnetic phases of structured light to matter. Using a systematic study of a liquid crystal series including plasmonic particles, we optimized the reflectivity of the chiral phase, leading to a high sensitivity and discrimination of orbital angular momenta states of light. The involved inelastic scattering shows a decisive dependence of its energy on scattering vectors in comparing different scattering geometries (transmission and backscattering), and of intensity on fine-tuning the ratio of cholesteryl nonanoate (CN) doped with cholesteryl chloride (CC), CN:<i>x</i>CC. We provide spectroscopic evidence for an important role of geometric resonances of the light wavelength with the chiral pitch length and propagation vector, <i>p</i>(<i>T</i>, <i>x</i>), of the liquid crystal. We show that inelastic scattering originates from an exchange process, which is identified by momentum transfer. Tailoring the materials, adding plasmonic effects, and optimizing the laser wavelength, we managed to enhance the low energy response by 42 and 71%, respectively. The role of long-range dipolar interactions as well as geometric and electronic resonances are discussed to dominate these processes and their characteristic energy scales. Our work adds an interesting aspect to potential applications of liquid crystals in advanced photonics such as relevance for enhanced information transfer and communication. Plasmon ; Scattering ; Light scattering ; Liquid crystal ; Momentum transfer ; Structured light ; Angular momentum ; Wavelength ; Coupling (piping) Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Quantum optics and atomic interactions
Authors: Charlotte L. Rapley | Adam V. Marsh | Edgar Gutiérrez‐Fernández | Mohamad Insan Nugraha | Flurin Eisner | Martina Rimmele | Jaime Martín | Thomas D. Anthopoulos | Martin Heeney
Source: Angewandte Chemie (article, 2025-03-27)
Field: Chemistry — Organic Chemistry

Preparation of Thermally and Photochemically Immobilized N‐type Conjugated Polymer Films via Quantitative Backbone Editing Abstract We report a series of n‐type conjugated polymers based on PNDI‐TfBTT and PNDIV‐TfBTT backbones constructed from electron‐deficient naphthalene diimide (NDI) and fluorinated benzothiadiazole (fBT) units, with PNDIV‐TfBTT incorporating a vinylene spacer. Quantitative postpolymerization modification (PPM) via nucleophilic substitution replaced the fBT fluorine with thioether side chains, optionally containing azide groups. Thioether substitution improved solubility, while subtly changing the ordering of polymer films. Azide incorporation enabled both thermal and photochemical crosslinking, yielding insoluble and immobile films that retained good electron transport; although UV crosslinking initially reduced mobility, subsequent thermal annealing largely restored crystallinity and performance. This work underscores the utility of precise backbone editing to fine‐tune the electronic and morphological properties of n‐type polymers, offering new avenues for the fabrication of stable, patterned active layers in advanced organic electronic devices. Conjugated system ; Polymer ; Chemistry ; Polymer chemistry ; Photochemistry ; Chemical engineering ; Materials science ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Synthesis and properties of polymers ; Chemical Synthesis and Analysis
Authors: Fang Zhu | Rui Guo | Zhen Liu | Payam Ahmadian Koudakan | Yang Hu | Lihua Zhao | Can Wu | Chang Peng | Fei Xie | Shuaijun Pan
Source: AIChE Journal (article, 2025-09-19)
Field: Materials Science — Materials Chemistry

Tuning cohesive interactions of porphyrins for selective two‐electron oxygen reductions Abstract Selective two‐electron oxygen reduction reaction (ORR) provides a sustainable route for hydrogen peroxide production, with broad industrial and environmental applications. However, controlling over ORR selectivity remains challenging due to the competing four‐electron pathway (i.e., over‐reduction of oxygen to water). We propose optimizing catalytic performance by tuning cohesive interactions using pyridine‐based porphyrin catalysts. The positioning of pyridine nitrogen ( ortho ‐, meta ‐, and para ‐N) modulates intra‐ and intermolecular interactions through metal coordination and/or support incorporation. Metal coordination fine‐tunes the catalytic center's electronic structure, significantly enhancing two‐electron selectivity, while carbon nanotube integration boosts activity to industrially relevant current densities. The optimized system demonstrates robust stability in a flow cell prototype, maintaining high performance without degradation. Techno‐economic analysis reveals low production costs (~60% market price), confirming practical viability and profitability. This work advances molecular‐level design principles for microenvironment and cohesive interaction engineering in electrocatalysis. Catalysis ; Hydrogen peroxide ; Oxygen ; Porphyrin ; Selectivity ; Carbon nanotube ; Pyridine ; Intermolecular force Porphyrin and Phthalocyanine Chemistry ; Electrocatalysts for Energy Conversion ; Electrochemical Analysis and Applications