jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hassan Idris Abdu | Sarmad Adnan | Taslim Aboudou | Yaodong Guo | Nian Li | Xiaowei Lu | Ziyu Liu | Khouloud Jlassi | Jehad K. El‐Demellawi | Kamel Eid
Source: Ultrasonics Sonochemistry (article, 2025-07-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hierarchical porous carbon biochar nanotubes encapsulated metal nanocrystals with a strong metal-carbon interaction for high-performance supercapacitors Biomass-based engineered hierarchical porous carbons derived from biomass waste are deemed cost-effective and sustainable materials for supercapacitors, thanks to their tunable properties, e.g., high conductivity, and stability; however, their multiple preparation steps and low capacitance are deemed significant challenges. These issues were addressed herein through the rational design of hierarchical porous carbon nanotubes (p-CNTs) enriched with metal nanocrystals (M/p-CNTs) (M=Cu, Co, W, Bi, and Mo) via the ultrasonic impregnation of coconut silks in metal precursor solutions and pyrolysis under nitrogen. This approach promotes a green, one-pot method that eliminates the need for activation steps or hazardous chemicals, and endows the formation of nanotubes through a strong-metal carbon interaction, resulting in metal electron-deficiency, with a BET surface area of 288.6 m<sup>2</sup>/g, along with interconnected tri-modal porosity, which accelerates charge mobility and facilitates ion transport. These advantages significantly improved the performance of supercapacitors, which was fine-tuned by the intermolecular electron transfer between metals and p-CNTs, which reached the optimum specific capacitance of 558.1F/g at 0.5 A/g, energy density of 27.9 Wh/kg, and power density of 150/3000 W/kg at 1/10 A/g on Cu/p-CNTs, which was amongst highest reported for active supercapacitors. These findings pave the way for the simple and sustainable synthesis of active materials from biomass for energy storage devices. Biochar ; Carbon nanotube ; Metal ; Supercapacitor ; Materials science ; Carbon fibers ; Chemical engineering ; Porosity ; Nanocrystal ; Nanotechnology ; Electrochemistry ; Pyrolysis ; Composite number ; Chemistry ; Composite material ; Metallurgy ; Electrode Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications
Authors: Mengting Huang | Ze Hua | Roger Guzmán | Zhihui Ren | Pingfan Gu | Shiqi Yang | Hui Chen | Decheng Zhang | Yiming Ding | Yu Ye | Caizhen Li | Yuan Huang | Ruiwen Shao | Wu Zhou | Xiaolong Xu | Yeliang Wang
Source: Nature Communications (article, 2025-05-05)
Field: Materials Science — Materials Chemistry

Stoichiometry-engineered phase transition in a two-dimensional binary compound Due to complex thermodynamic and kinetic mechanism, phase engineering in nanomaterials is often limited by restricted phases and small-scale synthesis, hindering material diversity and scalability. Here, we demonstrate the exploration to unlock the stoichiometry as a degree of freedom for phase engineering in the Pd-Te binary compound. By reducing diffusion rates, we effectively engineer the stoichiometry of the reactants. We visualize the kinetic process, showing the stoichiometry transition from Pd<sub>10</sub>Te<sub>3</sub> to PdTe<sub>2</sub> through a sequential multi-step nucleation process. In total, five distinct phases are identified, demonstrating the potential to enhance phase diversity by fine-tuning stoichiometry. By controlling spatially uniform nucleation and halting the phase transition at precise points, we achieve stoichiometry-controllable wafer-scale growth. Notably, four of these phases exhibit superconducting properties. Our findings offer insights into the mechanism of phase transition through stoichiometry engineering, enabling the expansion of the phase library in nanomaterials and advancing scalable applications. Stoichiometry ; Nucleation ; Phase (matter) ; Phase transition ; Materials science ; Nanomaterials ; Nanotechnology ; Chemical physics ; Thermodynamics ; Chemistry ; Physical chemistry ; Physics Advanced Thermoelectric Materials and Devices ; Electronic and Structural Properties of Oxides ; 2D Materials and Applications
Authors: Maxime Rémond | Heejung Kim | Yanghyun Auh | Kwang Keat Leong | Jinbo Kim | Hwandong Jang | Yongnam Ahn | Kiyoung Chang | Eunkyoung Kim
Source: Chemistry of Materials (article, 2025-02-25)
Field: Materials Science — Materials Chemistry

Tuning the Metal-Free Room Temperature Phosphorescence of Fluorene-Based Chromophores through Side-Group Molecular Engineering A series of bromofluorene-based metal-free dyes (BrFX) exhibiting room-temperature phosphorescence (RTP) were synthesized via a scalable two-step process in high yields from the linkage of 2-bromofluorene (BrF) through a ketone with different side group (X). Structural analysis of BrFX revealed that the ketone group was well conjugated with the fluorene group but less conjugated with the X side group. The nature of the X side group played a crucial role in fine-tuning emission maxima of BrFX. Moreover, incorporating aromatic side groups having low triplet energy effectively red-shifted RTP and increased its lifetime. Theoretical calculations using density functional theory revealed that the highest occupied molecular orbital was localized on the fluorene core, supporting these experimental observations. BrFX showed strong phosphorescence in diverse amorphous semiconducting hosts with quantum yields up to 65%, enabling their application in light-emitting electrochemical cells. These findings underscore the success of converting BrFH into its ketone analogs, BrFX, as an effective strategy to enhance both phosphorescence and electroluminescence, representing a notable advancement in RTP molecule design. Phosphorescence ; Fluorene ; Chromophore ; Molecular engineering ; Group (periodic table) ; Materials science ; Pendant group ; Metal ; Side chain ; Photochemistry ; Optoelectronics ; Polymer chemistry ; Chemistry ; Nanotechnology ; Polymer ; Organic chemistry ; Optics ; Fluorescence ; Physics ; Composite material Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: Ana Siljanovska | Miha Virant | Matic Lozinšek | Janez Cerkovnik
Source: Inorganic Chemistry (article, 2025-01-29)
Field: Chemistry — Physical and Theoretical Chemistry

Ph<sub>3</sub>AsO as a Strong Hydrogen-Bond Acceptor in Cocrystals with Hydrogen Peroxide and <i>gem-</i>Dihydroperoxides Hydrogen-bonded cocrystals have attracted considerable attention as they allow fine-tuning of properties through the choice of hydrogen-bond donors and acceptors. In this study, triphenylarsine oxide (Ph<sub>3</sub>AsO) is introduced as a strong hydrogen-bond acceptor molecule. Due to its higher Lewis basicity compared to triphenylphosphine oxide (Ph<sub>3</sub>PO), it acts as a strong hydrogen-bond acceptor, which is demonstrated in six new cocrystals with H<sub>2</sub>O<sub>2</sub> and <i>gem</i>-di(hydroperoxy)cycloalkanes. All cocrystals formed large, high-quality single crystals, which were analyzed by X-ray diffraction and IR spectroscopy. The cocrystal of Ph<sub>3</sub>AsO with H<sub>2</sub>O<sub>2</sub> shows prolonged stability without loss of oxidative power. In addition, the newly formed interactions were also present in solution and were detected by NMR spectroscopy. The higher electron-donating ability of Ph<sub>3</sub>AsO compared to Ph<sub>3</sub>PO was confirmed by competition experiments. Ph<sub>3</sub>AsO exclusively binds H<sub>2</sub>O<sub>2</sub>, even in dilute aqueous solutions and in the presence of Ph<sub>3</sub>PO. This study expands the range of hydrogen-bond acceptors and demonstrates that Ph<sub>3</sub>AsO is a useful cocrystallizing tool in crystal engineering and a sensitive marker for hydrogen peroxide. Chemistry ; Hydrogen peroxide ; Acceptor ; Hydrogen bond ; Photochemistry ; Hydrogen ; Inorganic chemistry ; Medicinal chemistry ; Organic chemistry ; Molecule Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Solid-state spectroscopy and crystallography
Authors: Nilave Chakraborty | Tu Anh Ngo | Alexis Dominguez Montero | Thilanka Liyanage | Gregory T. McCandless | Julia Y. Chan | Tho Duc Nguyen | Luisa Whittaker‐Brooks
Source: Journal of the American Chemical Society (article, 2025-07-31)
Field: Materials Science — Materials Chemistry

Decoding Chirality Transfer Strengths and Structure–Property Relationships in Bismuth-Containing Chiral Hybrid Organic–Inorganic Semiconductors Chiral hybrid organic-inorganic semiconductors (CHOIS), which integrate chiral organic cations by hydrogen-bonding interactions with anionic metal halide subunits, have recently emerged as cutting-edge materials with the potential to revolutionize energy-efficient information processing, particularly in the realms of spintronics. By harnessing the inherent chirality of organic cations, CHOIS can effectively manipulate spin dynamics, a crucial factor for enhancing the device performance in next-generation electronics. However, the challenge lies in the limited understanding of structure-property relationships, which hinders the ability to control and fine-tune the chirality within these materials. To address this gap, we developed a systematic approach that provides rational chemical control over the structural characteristics of bismuth (Bi)-containing CHOIS by incorporating chiral organic cations with adjustable hydrogen-bonding interactions. Our work, which combines in-depth crystallographic analysis with advanced spectroscopic techniques, uncovers a clear correlation between specific local structural features and enhanced chiroptical responses, as well as spin-related phenomena, such as the Rashba-Dresselhaus effects. Our findings not only pave the way for the design of advanced chiral materials with precisely tailored chiroptical and spin-related properties, but also open new frontiers for their application in optoelectronic and spintronic devices, offering unprecedented potential for future technologies. Chemistry ; Chirality (physics) ; Bismuth ; Semiconductor ; Property (philosophy) ; Decoding methods ; Chemical physics ; Organic semiconductor ; Stereochemistry ; Crystallography ; Organic chemistry ; Optoelectronics ; Chiral symmetry ; Quantum mechanics ; Physics Solid-state spectroscopy and crystallography ; Nonlinear Optical Materials Research ; Crystallography and molecular interactions
Authors: Gonzalo Rivero-Barbarroja | Stéphane Maisonneuve | Juan Xie | José M. García Fernández | Carmen Ortiz Mellet
Source: Bioorganic Chemistry (article, 2025-05-10)
Field: Materials Science — Materials Chemistry

Light-responsive glycosidase inhibitors: Tuning enzyme selectivity and switching factors through integrated chemical and optoglycomic strategies Photopharmacology leverages light-responsive drugs to achieve spatiotemporal control over their activation and interactions with biological targets. This high level of precision is particularly crucial for therapeutic strategies that require sequential drug-target binding and dissociation, such as pharmacological chaperones (PCs) for lysosomal storage disorders (LSDs). PCs must tightly bind misfolded glycosidases in the endoplasmic reticulum (ER) to promote proper folding, yet efficiently dissociate in the lysosome to restore enzymatic function. Here, we demonstrate that azobenzene-equipped, photoswitchable sp<sup>2</sup>-iminosugars can fulfill these criteria by exploiting differential E-/Z-isomer interactions with aglycone-accommodating regions of target glycosidases. A diversity-oriented strategy was implemented, incorporating variations in glycomimetic portions, linkers, azobenzene substitution patterns, distal substituents, and valency to fine-tune light and temperature responsiveness. This approach yielded derivatives capable of selectively switching between α- and β-glucosidase inhibition, as well as conjugates exhibiting reversible nanomolar inhibition of human glucocerebrosidase, the dysfunctional enzyme in Gaucher disease, with remarkable switching factors under conditions that mirror the scenario at the ER and the lysosome. The results expand the scope of optoglycomics by providing a framework for designing photocommutators that enable reversible glycosidase modulation and laying the foundation for next-generation photoresponsive glycosidase inhibitors with therapeutic potential in LSDs and broader biomedical applications. Chemistry ; Glycoside hydrolase ; Selectivity ; Enzyme ; Combinatorial chemistry ; Biochemistry ; Catalysis Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Click Chemistry and Applications
Authors: Shengyi Su | Haomiao Xie | B. Hou | Xianhui Tang | Kent O. Kirlikovali | Zi‐Ming Ye | Nathan C. Gianneschi | Omar K. Farha
Source: Journal of the American Chemical Society (article, 2025-10-08)
Field: Chemistry — Inorganic Chemistry

Customizable Aperture Geometry in Metal–Organic Frameworks for Kinetic Hydrocarbon Separation Precise control of aperture dimensions is crucial in adsorptive separations of hydrocarbons, as it directly affects key parameters such as selectivity, capacity, diffusion, and recyclability. The development of metal-organic frameworks (MOFs) has enabled the fine-tuning of local pore environments to address important hydrocarbon separations. However, customizing the aperture geometry to tune the kinetic separation performance remains challenging. Here, we deploy a mixed-linker synthesis strategy, combining long and short linkers on <b>fcu</b> net Zr-MOFs with equilateral triangular apertures to construct isoreticular multivariate MOFs, NU-415 and NU-416, with tailored isosceles triangular apertures suitable for the separation of hexane isomers. Sorption, liquid batch separation, and X-ray diffraction measurements demonstrate significantly improved selectivity, capacity, stability, and recyclability of NU-415 and NU-416 compared with Zr-muconate and MOF-801. Notably, both NU-415 and NU-416 achieve uptake capacities of 2.2 mmol g<sup>-1</sup> in 1 min with an <i>n</i>-hexane to 2,2-dimethylbutane selectivity over 200 in an equimolar ternary mixture at ambient conditions, comparable to leading reported materials. Mechanistic studies confirm that separation performance is predominantly governed by significant kinetic differences rather than by thermodynamics. The successful customization of aperture geometry not only enables superior linear to monobranched hexane selectivity in NU-415 but also demonstrates the mixed-linker synthesis strategy as a promising solution for precise and predictable pore architecture control in MOFs. Equilateral triangle ; Aperture (computer memory) ; Hexane ; Ternary operation ; Kinetic energy ; Selectivity ; Hydrocarbon Metal-Organic Frameworks: Synthesis and Applications ; Hydrocarbon exploration and reservoir analysis ; Methane Hydrates and Related Phenomena
Authors: Conan Huang | Yunpei Duan | Nikolay S. Makarov | Hunter McDaniel | Moonsub Shim
Source: The Journal of Physical Chemistry Letters (article, 2025-03-20)
Field: Materials Science — Materials Chemistry

Tunable Near-Infrared Emission from CdSe/CdTe/CdSe Core/Shell/Shell Quantum Dots Core/shell nanostructures of type I and type II band-offset materials have been pivotal in improving photoluminescence and imparting charge separation in well-established colloidal quantum dots. In addition to these features, the multishell motif provides a simple means to expand the emission spectral range and spatially fine-tune electron and hole wave functions. Here, we explore the CdSe/CdTe/CdSe core/shell/shell structure with a total diameter of ≲7 nm, within the practical limits of readily accessible synthesis capabilities. Systematic variations of the dimensions of the core and the shells are carried out to examine how each of these structural parameters affects optical properties. Emission in the red to near-infrared range from 677 to 1057 nm (1.83 to 1.17 eV), photoluminescence quantum yields of up to 88%, and line widths as narrow as 109 meV (41.8 nm for the peak position of 677 nm) are achieved. Even with a total size limit of ∼7 nm with an ∼1 nm thick CdTe shell, the reddest emission energy can approach the expected energy separation between the bulk CdSe conduction band edge and CdTe valence band edge to within tens of millielectronvolts. Comparison to simple effective mass approximation provides insights and guidelines on achieving independent control over the effective band gap and the electron-hole overlap. Quantum dot ; Cadmium telluride photovoltaics ; Shell (structure) ; Core (optical fiber) ; Infrared ; Materials science ; Optoelectronics ; Nanotechnology ; Physics ; Optics ; Composite material Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Advanced Semiconductor Detectors and Materials
Authors: Krishnarjun Banerjee | Sukhamoy Khilari | Suryakanta Mondal | Adityanarayan H. Pandey | Bhagwati Prasad | Abhijeet L. Sangle
Source: ACS Applied Energy Materials (article, 2025-07-14)
Field: Materials Science — Materials Chemistry

Lead-Free Heteroepitaxial (Na<sub>0.8</sub>K<sub>0.2</sub>)<sub>0.5</sub>Bi<sub>0.5</sub>TiO<sub>3</sub> Ferroelectric Thin Films Grown by Nd:YAG Pulsed Laser Deposition and Their Applications in Energy Storage and Piezoelectric Sensors We report on high-performance heteroepitaxial Pb-free ferroelectric thin films of (Na0.8K0.2)0.5Bi0.5TiO3 (NKBT20), grown for the first time by using a Nd:YAG solid-state laser-equipped pulsed laser deposition setup. The films show a high energy storage density of 26.4 J/cm3, a high dielectric breakdown strength of >1.9 MV/cm, and an energy storage efficiency of 60.3%. In addition, a very high effective converse piezoelectric coefficient (d33*) of ∼160 pm/V is observed in the films. The enhancement in properties is attributed to the high-quality heteroepitaxial growth of the material achieved through fine-tuned process parameters and to the intrinsically low hysteretic behavior of the relaxor ferroelectric NKBT20 system, which is rarely studied, especially in epitaxial or heteroepitaxial thin film form. This work highlights the potential of the Pb-free NKBT20 system and shows the possibility of using these films for pulsed power applications and piezoelectric sensors/actuators. Ferroelectricity ; Materials science ; Thin film ; Mineralogy ; Optoelectronics ; Nanotechnology ; Chemistry ; Dielectric Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Acoustic Wave Resonator Technologies
Authors: Andrea Montero-Oleas | María Luz Martínez Ricci | Guillermo P. Ortiz | Philippe Trens | Yoann Roupioz | Stéphanie Kodjikian | M. Claudia Marchi | Xavier Cattoën | Sara A. Bilmes
Source: ACS Applied Nano Materials (article, 2025-02-03)
Field: Materials Science — Materials Chemistry

One-Pot Synthesis of Core–Shell Au@ <i>m</i> SiO <sub>2</sub> Nanoparticles for Photothermal Applications Gold-mesoporous silica (Au@mSiO2) core–shell nanoparticles (NPs) hold great promise for application in nanomedicine as they enable the photostimulated release of guest molecules located within their pores. In this study, we investigated the mechanism of a productive one-pot protocol for the preparation of core–shell Au@mSiO2 NPs. The formation of gold NPs quickly followed by the formation of a silica shell eliminates the need to isolate and strongly protect the gold cores. A thorough mechanistic analysis provides insights into the relative kinetics of gold and silica formation, which can be fine-tuned to obtain Au@mSiO2 smaller than 100 nm. The photothermal properties of such Au@mSiO2 were characterized and modeled. Under the experimental conditions typically used for cargo release experiments, the model predicts a temperature increase for a single particle of less than 1 × 10–4 °C, demonstrating that the release is due to the collective heating of the medium by a myriad of NPs, rather than by the temperature elevation of individual NPs under irradiation. Overall, the studies developed here will enable better design and preparation of Au@mSiO2 particles for diverse photothermal applications. Photothermal therapy ; Mesoporous silica ; Nanoparticle ; Colloidal gold ; Nanotechnology ; Materials science ; Photothermal effect ; Kinetics ; Nanomedicine ; Particle (ecology) ; Shell (structure) ; Mesoporous material ; Chemical engineering ; Chemistry ; Catalysis ; Organic chemistry Catalytic Processes in Materials Science ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Shunsuke Watanabe | Keisuke Tokunaga | Yudai Tanaka | Yuya Hirose | Emi Mishiro‐Sato | Keiko Kano | Kaori Sasaki‐Tabata | Yuri Kato | Motohiro Nishida | Naoya Shindo | Akio Ojida
Source: Journal of the American Chemical Society (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

β-Fluorovinylsulfonamide as a Highly Reactivity- and Structure-Tunable Electrophile for Covalent Targeting of Proteins Covalent targeting of proteins with small molecule probes is a powerful approach for analyzing and manipulating biological functions. Recent advancements in the design of target selective covalent ligands further expand the scope of accessible proteins in this approach. Here we report β-fluorovinylsulfonamide (FVS) as a versatile electrophile for the design of covalent ligands. FVS irreversibly reacts with cysteine residues in proteins to afford stable vinyl sulfide adducts. The reactivity of FVS is maintained with the introduction of various substituents at the β-position, allowing for fine-tuning of the electrophilic reactivity and flexible molecular design of FVS-based covalent ligands. These reaction properties were leveraged in the development of highly selective covalent ligands for RSK2 and BTK. FVS compounds are also able to react with lysine residues in proteins to form enamine-type reversible covalent adducts, which are susceptible to hydrolysis under neutral aqueous conditions. This lysine reactivity of FVS led to the discovery of FVS compound <b>53</b> as a reversible covalent ligand for PFKL, which selectively reacts with K677 of PFKL and allosterically upregulates PFKL activity in living cells. Covalent bond ; Electrophile ; Reactivity (psychology) ; Cysteine ; Lysine ; Ligand (biochemistry) ; Small molecule Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Cyclopropane Reaction Mechanisms
Authors: Zhiguo Gao | Wei He | Ke Qin | Jiaqi Xing | Yi Liang | Yinan Zhang | Bai‐Wang Sun | Ran Mo
Source: Angewandte Chemie International Edition (article, 2025-08-27)
Field: Materials Science — Biomaterials

Phospholipid‐Drug Conjugates Self‐Organized into Well‐Defined Supramolecular Nanotubes for Efficient Drug Delivery Controlled self-organization of amphiphilic phospholipid camptothecin (CPT) conjugates (named PCCs) selectively forms supramolecular nanotubes with varying lengths and polydispersity. Our study elucidates the underlying mechanisms governing PCC assembly, demonstrating that π-π stacking interactions derived from the planar, conjugated structure of CPT play a pivotal role in nanotube formation. Precise modulation of the hydrophobic characteristics of PCC linkers enables fine-tuning of π-stacking strength, thereby controlling the length of the nanotubes, ranging from the nano- to micro-scale. With exceptionally high drug-loading efficiencies (43.9% to 52.3%) and stimulus-responsive release properties, the optimized PCC nanotubes exhibit tumor-selective cytotoxicity of 20- to 50-fold greater potency against tumor cells compared to normal cells. Furthermore, PCC nanotubes of intermediate length (0.3-0.5 µm) display prolonged circulation times than conventional liposomes, resulting in enhanced tumor-targeting and therapeutic efficacy. Drug ; Drug delivery ; Conjugate ; Phospholipid ; Nanotechnology ; Supramolecular chemistry ; Liposome ; Chemistry ; Materials science ; Pharmacology ; Biochemistry ; Medicine ; Organic chemistry ; Membrane ; Molecule Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior ; Supramolecular Chemistry and Complexes