jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wasan Joopor | Worawat Wattanathana | Chawakorn Chansaenroch | Pimpa Hormnirun
Source: Inorganic Chemistry (article, 2025-12-10)
Field: Materials Science — Biomaterials

Titanium Alkoxide Complexes of Phenoxy-Azo and Phenoxy-Imine Ligands for Cyclic Ester (Co)Polymerization Studies: Tuning Polymerization Activity through Ligand Design Two series of titanium complexes supported by monoanionic phenoxy-azo (<b>1-7</b>) and phenoxy-imine (<b>8-12</b>) ligands were successfully synthesized and fully characterized. X-ray structure analysis of the bis(phenoxy-azo)titanium complexes <b>1</b> and <b>4</b> revealed that the titanium atom was in a distorted octahedral geometry, with the <i>trans</i>-O, <i>cis</i>-N, <i>cis</i>-O<sup><i>i</i></sup>Pr configuration. All complexes were active for the ring-opening polymerizations of <i>rac</i>-lactide, ε-caprolactone, and ε-decalactone. For <i>rac</i>-LA polymerization, the bis(phenoxy-azo)titanium complex bearing alkyl phenoxy substituents exhibited superior catalytic activity compared to its bis(phenoxy-imine)titanium analogue with identical substituents. In contrast, a reverse trend was observed upon introducing halogenated phenoxy substituents. Kinetic investigations revealed the origin of the diminished catalytic activity of the halogenated bis(phenoxy-azo)titanium complexes. Perfect diblock copolymers, poly(CL-<i>b</i>-<i>rac</i>-LA) and poly(CL-<i>b</i>-l-LA), were successfully synthesized via a sequential-feed copolymerization, while a single-feed copolymerization of <i>rac</i>-LA/l-LA and ε-CL afforded practically random copolymers. This study demonstrated that the catalytic activity of bis(phenoxy-imine)titanium complexes was enhanced by substituting the imine unit with an azo moiety, highlighting that catalytic activity can be fine-tuned through ligand design. Alkoxide ; Catalysis ; Ligand (biochemistry) ; Titanium ; Octahedron ; Imine biodegradable polymer synthesis and properties ; Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis
Authors: Melda Taspika (22451927) | Takehiro Yachi (6321746) | Xu Shi (216330) | Daisuke Unabara (14298102) | Tasuku Hamaguchi (12647108) | Koji Yonekura (480516) | Yusuke Yonamine (1306074) | Hideyuki Mitomo (1620247) | Kuniharu Ijiro (1558063)
Source: Figshare (article, 2025-10-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

ControlledAssembly of Gold Nanodiscs via DNA Hybridization:Tuning Plasmonic Coupling via Interparticle Gap Distance and MultimerizationDegree Metal nanoparticle assemblies induce interparticle plasmonic coupling, and precise control of this coupling by arranging the geometrical and spatial conditions is crucial for the application of plasmonic materials. In this study, gold nanodiscs (AuNDs) modified with complementary short DNA ligands (positive-sense DNA, (+)-DNA; negative-sense DNA, (−)-DNA) were assembled into 1D cylindrical structures with various interparticle gap distances and degrees of multimerization, enabling the precise tuning of plasmonic coupling strength. Specifically, AuNDs (90 nm in diameter) functionalized with 11-base (+)-DNA and (−)-DNA ligands were mixed and assembled into multimers through face-to-face interactions, driven by the hybridization of short DNA ligands without linker strands. This assembly induced strong plasmonic coupling owing to the short interparticle gap distance (5.7 nm), which led to significant peak shifts in the extinction spectra. Additionally, the plasmonic coupling strength was fine-tuned by varying the interparticle gap distance using DNA strands of different lengths (8, 11, and 20 base pairs). Furthermore, the assembly and disassembly temperatures of the DNA-AuNDs were tuned by adjusting (i) the salt concentration in the solution and (ii) the length of the DNA ligands. Finally, the degree of multimerization, which has a pronounced effect on the plasmonic coupling strength, was modulated by adjusting (i) the molar ratio of (+)-DNA-AuNDs to (−)-DNA-AuNDs and (ii) the salt concentration in the solution. This paper presents a simple and effective method to tune the plasmonic coupling of AuND assemblies, thereby expanding the potential applications of plasmonic materials. Plasmon ; Coupling (piping) ; DNA origami ; Linker ; Plasmonic nanoparticles ; Nanoparticle ; Colloidal gold ; Degree (music) Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Plasmonic and Surface Plasmon Research
Authors: Jeongwon Kim (6649658) | Hyun-Min Kim (233122) | Seungyong Shin (14816936) | Yang-Hee Kim (8702241) | Heesun Yang (1477876) | Ho Seong Jang (1576759)
Source: Figshare (article, 2025-09-22)
Field: Materials Science — Materials Chemistry

Sub-Nanometer ZnSShell-Controlled Warm-to-Cool WhiteColor-Tunable CuGaS<sub>2</sub> Quantum Dots for White Light-EmittingDiodes CuGaS<sub>2</sub> (CGS) quantum dots (QDs) have garnered significant attention as white light-emitting materials for lighting and display applications, especially owing to their white color emission characteristics, arising from their broad photoluminescence (PL) and multiple recombination centers. However, a synthetic strategy for balancing the charge carriers in multiluminescent centers remains unresolved. Herein, we report white light-emitting CGS/ZnS/ZnS/ZnS (CGS/3ZnS) QDs with a broad-band PL property, which exhibits dual internal band centers. We adopt ZnS shell engineering with sub-nanometer thickness growth to balance the carrier distributions of CGS defect states, enabling the precise tuning of wide PL spectral bands. Additionally, the relative intensities of two PL band centers are controlled by adjusting the shell formation temperature, thus enabling fine-tuning of warm and cool white light emission. A series of white light-emitting CGS/3ZnS QDs is applied as the emission layer of an electroluminescence device, which results in white light emission with a maximum luminance of 1,285 cd/m<sup>2</sup>, an external quantum efficiency of 1.72%, high color rendering indices from 87 to 92, and highly tunable correlated color temperatures ranging from 5,900 to 18,200 K. This achievement provides guidance for the development of emerging white light sources. Quantum dot ; Electroluminescence ; Photoluminescence ; Color rendering index ; White light ; Diode ; Light-emitting diode ; Luminance Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Carbon and Quantum Dots Applications
Authors: Xue Ma | Xianjie wang | Jinhui He | J. Gou | Yaning Zhao | Akang Liu | Shuo Feng | Louwei Cui | Huiyong Chen | Jun Yang | Liuyi Pan | Dong Li
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Synergistic Pore-Acidity Engineering in Hierarchical H-Beta Zeolites for Molecular Sieving of Ethylcyclohexane BETA (programming language) ; Molecular sieve ; Chemical engineering ; Chemistry ; Zeolite ; Catalysis ; Organic chemistry ; Computer science ; Engineering Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Catalysis for Biomass Conversion
Authors: Lifang Chen | Jin Li | Xi Yin
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Angle-dependent electrocatalytic activity of twisted bilayer graphene for the hydrogen evolution reaction Two-dimensional (2D) materials are attractive for their unique electronic structures and electrocatalytic properties. In this work, we propose to use the twist angle as a knob to tune the electrocatalytic properties of 2D materials. As proof of concept, we investigate the effects of twist angle (>10°) on the electrocatalytic properties of twisted bilayer graphene (tBLG). We predict the activity of tBLG with the twist angle of 13.174° and 21.787° for the hydrogen evolution reaction (HER) using a density functional theory (DFT) calculation and computational hydrogen electrode (CHE) approach. We calculate the hydrogen adsorption energy (Δ<i>G</i><sub>H*</sub>) at various sites on tBLG and examine their angle-dependency. By comparing the Δ<i>G</i><sub>H*</sub> for different active sites of untwisted bilayer graphene (BLG) and tBLG, we find that the Δ<i>G</i><sub>H*</sub> decreases with the increase of the twist angle. As a result, the thermodynamic limiting potential for the HER increases with the twist angle. Furthermore, the Δ<i>G</i><sub>H*</sub> shows a correlation with the layer distance (<i>d̄</i>) and the site location on the 2D plane. Detailed analysis reveals that the twist of bilayer graphene could increase the <i>z</i> height (<i>d</i><sub><i>z</i></sub>) of the active sites as a function of their distance to the symmetry centers, alter the local geometry of the active sites, and therefore modify the Δ<i>G</i><sub>H*</sub>. These results indicate that the twist angle can be effectively used as a knob to fine-tune the electrocatalytic properties of 2D materials. Bilayer graphene ; Twist ; Graphene ; Bilayer ; Materials science ; Chemical physics ; Condensed matter physics ; Chemistry ; Molecular physics ; Nanotechnology ; Geometry ; Physics ; Membrane ; Mathematics Graphene research and applications ; MXene and MAX Phase Materials ; 2D Materials and Applications
Authors: C. Cuenca-Serrano | Juan Péris-Vicente | M.C. García‐Álvarez‐Coque | M.J. Ruiz-Ángel
Source: Microchemical Journal (article, 2025-10-30)
Field: Chemistry — Spectroscopy

Mixed micellar liquid chromatography with polyoxyethylene(10)tridecyl ether and sodium dodecyl sulphate: An organic solvent-free approach This work explores the behaviour of the non-ionic surfactant polyoxyethylene(10)tridecyl ether (C13E10) in micellar liquid chromatography, both individually and in combination with the anionic surfactant sodium dodecyl sulphate (SDS), for the separation of β-adrenoceptor antagonists. Despite its favourable physicochemical properties, particularly its shorter polyoxyethylene chain compared to the widely used non-ionic surfactant Brij-35, C13E10 has received considerably less attention. Particular emphasis is placed on column conditioning and surfactant desorption to ensure the reproducibility of the method. The retention behaviour of the analytes is systematically investigated across a range of C13E10 concentrations, both in the absence and presence of SDS. A three-phase model is applied to estimate the solute-stationary phase and solute-micelle association constants to obtain deeper insights into the underlying retention mechanisms. The incorporation of SDS into the C13E10 system markedly improved selectivity, resolution, and peak symmetry, as demonstrated by experimental chromatograms and peak shape analysis. The C13E10/SDS mixed micellar system enhances analytical performance while eliminating the need for organic solvents, offering a more sustainable alternative to conventional reversed-phase liquid chromatography. Beyond improving chromatographic performance, this approach aligns with the principles of green chemistry, offering an efficient and environmentally friendly platform for the analysis of basic pharmaceutical compounds. • Polyoxyethylene(10)tridecyl ether is applied in micellar liquid chromatography • Stable performance with good reproducibility and reversible surfactant adsorption • Mixed non-ionic/anionic mobile phases enable fine-tuned retention of basic compounds • Organic solvent consumption is eliminated, enhancing greenness Pulmonary surfactant ; Micellar liquid chromatography ; Ether ; Desorption ; Reproducibility ; Adsorption ; Solvent ; Phase (matter) Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Chromatography in Natural Products
Authors: Yuzhe Lu | Hongqiang Xia | Longteng Qu | Guangyu Li
Source: Applied Catalysis A General (article, 2025-10-17)
Field: Chemistry — Organic Chemistry

Electronic modulation of Pd-based catalysts by introducing a second metal for selective hydrogenation of unsaturated aldehydes: A DFT study Intermetallic ; Catalysis ; Adsorption ; Density functional theory ; Electronic effect ; Metal ; Selectivity ; Electronic structure Nanomaterials for catalytic reactions ; Catalysis for Biomass Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Areti Zindrou (14525319) | Loukas Belles (13182722) | Yiannis Deligiannakis (1522489)
Source: Figshare (article, 2025-08-15)
Field: Materials Science — Materials Chemistry

Interactions ofOxygen Vacancies with Photoinduced{Hole/Electron} Pairs in SrTiO<sub>3–<i>x</i></sub>: Their Key Role in Photocatalytic H<sub>2</sub> Production The present work elucidates the role of lattice oxygen vacancies (V<sub>o</sub>s) in SrTiO<sub>3</sub> (STO) nanoparticles on the spin dynamics of photogenerated charge carriers (electrons/holes, e<sup>–</sup>/h<sup>+</sup>) and on the photocatalytic hydrogen (H<sub>2</sub>) evolution from H<sub>2</sub>O. V<sub>o</sub>-enriched STO materials (V<sub>o</sub>-STO) were synthesized via anoxic flame spray pyrolysis (A-FSP) technology that allowed production of a library of SrTiO<sub>3–<i>x</i></sub> nanomaterials with controlled V<sub>o</sub> concentrations. The optimal V<sub>o</sub>-STO materials exhibited a 200% increase in photocatalytic H<sub>2</sub> production rates compared with pristine STO. A combined study using electron paramagnetic resonance spectroscopy and photoelectrochemistry reveals that monomeric oxygen vacancies (type-B V<sub>o</sub>s) are the key factors to boost photoinduced charge separation via suppression of the e<sup>–</sup>/h<sup>+</sup> recombination. Mott–Schottky and electrochemical impedance spectroscopy show that increased surface V<sub>o</sub> population results in a slight upshift of flat band potential (<i>E</i><sub>fb</sub>) and decreases the interfacial charge-transfer resistance, hence enhancing photocatalytic activity. Furthermore, open-circuit potential decay measurements reveal longer e<sup>–</sup>/h<sup>+</sup> carrier lifetimes in V<sub>o</sub>-rich SrTiO<sub>3–<i>x</i></sub>. The present findings highlight the potential of V<sub>o</sub>-spin engineering toward fine-tuning the electronic properties and photocatalytic activity of perovskite oxides. Technology wise, the present study exemplifies A-FSP as a versatile, industrial scale technology for the synthesis of V<sub>o</sub>-enriched perovskite nanomaterials. Photocatalysis ; Charge carrier ; Surface photovoltage ; Electron paramagnetic resonance ; Nanomaterials ; Hydrogen production ; Oxygen evolution ; Perovskite (structure) ; Water splitting Electronic and Structural Properties of Oxides ; Advanced Photocatalysis Techniques ; Multiferroics and related materials
Authors: Maxime Poncet (19452177) | Laura Cuevas-Contreras (21619030) | Yating Ye (11589277) | Laure Guénée (1314309) | Carlos M. Cruz (7147802) | Claude Piguet (1314303) | Juan-Ramón Jiménez (6541145)
Source: Figshare (article, 2025-06-28)
Field: Chemistry — Organic Chemistry

Exploringthe Role of the Nephelauxetic Effect inCircularly Polarized Luminescence of Chiral Chromium(III) Complexes A novel chiral chromium(III) molecular ruby [Cr(qpp)<sub>2</sub>]<sup>3+</sup> (qpp = <i>N</i>-methyl-<i>N</i>-(pyridin-2-yl)-6-(quinolin-8-yl)pyridin-2-amine) has been synthesized, enantiomerically resolved, and fully characterized. The circularly polarized luminescence (CPL) spectra revealed two emission bands of opposite polarization in the near-infrared region (700–800 nm), corresponding to the metal-centered transitions Cr(<sup>2</sup>T(1) → <sup>4</sup>A<sub>2</sub>) and Cr(<sup>2</sup>E(1) → <sup>4</sup>A<sub>2</sub>). Notably, the dissymmetry factor <i>g</i><sub>lum</sub> reached 0.11 for the former transition, which is among the highest reported for chromium(III) systems. Comparison with structurally related homo- and heteroleptic chromium(III) complexes underscores the important role of the nephelauxetic effect in tuning CPL properties. Increased metal–ligand covalency, indicative of a stronger nephelauxetic effect, enhances orbital mixing and modifies the electronic character of the emissive states. These changes influence both electric and magnetic transition dipole moments, leading to noticeable variations in dissymmetry factor <i>g</i><sub>lum</sub>. Altogether, these observations highlight the potential of fine-tuning metal–ligand covalency as a rational strategy for optimizing the chiroptical properties of chromium(III) complexes, with promising implications for bioimaging, molecular probes, and circularly polarized optoelectronic devices. Luminescence ; Circular polarization ; X-ray magnetic circular dichroism ; Electric dipole transition ; Dipole ; Spectral line ; Polarization (electrochemistry) ; Magnetic dipole Synthesis and Properties of Aromatic Compounds ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: Shuai A. Chen | Chun Wang Chau | K. T. Law
Source: Research Square (preprint, 2025-04-08)
Field: Materials Science — Materials Chemistry

Superconductivity in Rhombohedral Trilayer Graphene: Quasiparticle Pairing within the Intervalley Coherent Phase Quasiparticle ; Pairing ; Superconductivity ; Condensed matter physics ; Graphene ; Physics ; Phase (matter) ; Trigonal crystal system ; Quantum mechanics ; Chemistry ; Crystal structure Graphene research and applications ; Surface Chemistry and Catalysis ; Quantum and electron transport phenomena
Authors: Zhiyong Wu (515330) | Huangyan Shen (20509149) | Junying Yang (2489431) | Jiacheng Luo (18858100) | Jiaxiang Li (5012060) | Xingran Xu (396431) | Jianghao Zhan (22336287) | Zili Li (3807862) | Qingshu Dong (9920509) | Weihua Li (144468) | Shisheng Xiong (1982926)
Source: Figshare (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Tailoring theMorphology Transformation and SimultaneousGeneration of Bimodal Patterns through Directed Self-Assembly of BinaryCylindrical Block Copolymer/Homopolymer Blends Lithography with directed self-assembly (DSA) has demonstrated significant potential in fabricating integrated circuits, particularly in logic and memory chips with periodic patterns. However, it is challenging to achieve asymmetrical line patterns with block copolymers (BCPs) that meet the manufacturing requirements of integrated circuits. We propose a binary cylindrical BCP/homopolymer blending strategy to generate asymmetric multiple line patterns. By carefully tailoring the blending rates of homopolymer poly(methyl methacrylate) (hPMMA) with different molecular weights in cylindrical polystyrene-<i>b</i>-poly(methyl methacrylate), we manipulate the morphology transformation, period, and PMMA duty cycle (space width relative to the pitch) of BCP/hPMMA self-assembly. Specifically, we employ a BCP/hPMMA blend to fine-tune the process window of asymmetric multiple line patterns with the aid of PS-affined topographical templates. This approach highlights the superiority of line pattern quality in the blends compared to the symmetric lamellar BCP. Moreover, the simultaneous generation of bimodal line and hole patterns was achieved through a one-step DSA process with one BCP/hPMMA blend. Furthermore, self-consistent field theory simulation was employed to explore the self-assembly of BCP/homopolymer blend in confined guiding templates, and the results were in good consistency with the experimental results. This strategy provides an essential technological platform for the fabrication of asymmetrical line and hole patterns with various resolutions and complex metal layers. Process window ; Binary number ; Lithography ; Lamellar structure ; Fabrication ; Consistency (knowledge bases) ; Line (geometry) ; Process (computing) ; Block (permutation group theory) Block Copolymer Self-Assembly ; Organic Electronics and Photovoltaics ; Nanofabrication and Lithography Techniques
Authors: T.H. Gan | Jie Su | Feiyang Li | Qiuxia Li | Chao Shi
Source: Molecules (article, 2025-10-29)
Field: Chemistry — Organic Chemistry

Tuning Excited-State Properties in Pyrrolo[3,2-b]pyrrole-Based Donor–Acceptor Emitters via Molecular Conformation and Conjugation Control Nitrogen-fused conjugated heterocycles have attracted growing interest owing to their tunable electronic properties and potential in organic optoelectronics. In this study, two centrosymmetric donor-acceptor-type emitters PP-6F and PPA-3F were designed by incorporating trifluorophenyl and anthracene acceptor units into a pyrrolo[3,2-<i>b</i>]pyrrole (PP) framework. The experimental and theoretical results reveal that subtle modulations in molecular conformation and π-conjugation pathways strongly affect the excited-state characteristics. PP-6F, featuring a nearly coplanar donor-acceptor configuration, exhibits efficient π-electron delocalization and a dominant local excitation (LE) emission with a large oscillator strength. In contrast, the bulky anthracene in PPA-3F increases the donor-acceptor dihedral angle, reduces conjugation coupling, and promotes orbital separation, leading to a hybrid intramolecular charge transfer and local excitation (ICT/LE) excited state. The rigid anthracene framework suppresses structural reorganization and nonradiative decay, allowing PPA-3F to retain a relatively high oscillator strength despite its charge-transfer nature. This work demonstrates that fine-tuning donor-acceptor dihedral angles and conjugation continuity within PP-based systems is an effective strategy for balancing LE and ICT emissions and developing high-efficiency nitrogen-fused organic emitters and scintillators. Anthracene ; Delocalized electron ; Dihedral angle ; Intramolecular force ; Excitation ; Conjugated system ; Excited state ; Acceptor Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Daniil Sosnin | Syed Ali Abbas Abedi | Mohammad Izadyar | Yagmur Ceren Unal | Xiaogang Liu | Ivan Aprahamian
Source: Angewandte Chemie (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

Hetero‐Hydrazone Photoswitches Abstract The fine‐tuning of the (photo)physical properties of molecular photoswitches remains an active area of research, and recently, the incorporation of heterocycles into photoswitch scaffolds has emerged as an effective strategy in this vein. To assess the influence that heterocyclic rings have on hydrazone‐based systems, we synthesized a series of photoswitches and examined the impact that heterocycles have on the switching efficiency. TD‐DFT calculations and structure–property analyses revealed that heterocycles with basic nitrogen and secondary hydrogen‐bonding sites (e.g., imidazole) show poor switching efficiency and undergo thermal back‐isomerization via an unusual mechanism involving tautomerization followed by rotation, resulting in fast thermal isomerization rates (i.e., half‐lives of seconds to minutes). In contrast, less basic heterocycles such as benzoxazole and benzothiazole favor an inversion pathway, leading to improved bistability. Hydrazones lacking secondary hydrogen‐bonding sites, on the other hand, exhibit significantly enhanced photostationary states, improved quantum yields, and red‐shifted activation wavelengths compared to their 1st‐generation phenyl‐based analogs. These results showcase the importance of heterocycle basicity and electron‐donating ability, in addition to secondary H‐binding sites on photoswitching efficiency, features that are not fully elaborated on in other heterocycle‐containing switches. These findings, based on the 2nd generation hydrazone switches, establish key design principles for tuning the bistability and efficiency of such photoswitches. Photoswitch ; Benzothiazole ; Benzoxazole ; Isomerization ; Tautomer ; Bistability ; Nitrogen atom ; Molecular switch Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials