jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mingjie Huang | Zhaohui Wu | Sai An | Xiaofeng Pang | Bin Li | Tong Lin | Haoran Wang | Bo Qi | Yu‐Fei Song
Source: Small (article, 2025-09-10)
Field: Chemistry — Inorganic Chemistry

PET Glycolysis by Modulating the Crystal Facets of PW <sub>12</sub> @UiO‐67: Understanding the Activation of Dual Substrates Polyethylene terephthalate (PET) glycolysis presents an effective solution to address plastic pollution while promoting the utilization of renewable resources. It is highly important to gain in-depth insights into the identification of the well-defined active sites and the structure-activity relationships in PET glycolysis. Herein, PW<sub>12</sub>@UiO-67 with different exposed crystal facets, i.e., octahedral PW<sub>12</sub>@UiO-67-[111] and cubic PW<sub>12</sub>@UiO-67-[001], are successfully synthesized by using a coordination modulation strategy. In situ DRIFTS, XPS, and XAFS characterizations confirmed that, by fine-tuning the dosages of HAc and PW<sub>12</sub>, PW<sub>12</sub>@UiO-67-[001], endowed with the abundant exposed PW<sub>12</sub> sites and coordination-unsaturated Zr sites, is induced by the missing-linker defects. The PW<sub>12</sub>@UiO-67-[001] exhibited excellent catalytic performance in PET glycolysis, i.e., >99.9% PET conversion and >95.0% bis(2-hydroxyethyl) terephthalate (BHET) yield, exceeding PW<sub>12</sub>@UiO-67-[111] (with buried PW<sub>12</sub> sites, 69.4% BHET yield). The results of in situ experiments revealed that the PW<sub>12</sub> sites can simultaneously facilitate EG adsorption and activation, whereas the Zr sites played the crucial role in PET activation during glycolysis. Characterizations and DFT calculations verified that the abundant exposed PW<sub>12</sub> sites exhibited more electron-rich states, thereby optimizing EG adsorption behaviors. Notably, facet engineering-induced missing-linker defects effectively modulated the d-electron configuration of Zr, shifting its d-band center closer to the Fermi level and consequently enhancing its binding affinity with PET. The synergistic effects decreased the energy barriers for the activation of PET and EG, thereby facilitating mass transport and accelerating reaction kinetics. This work provides an atomic-level insight into facet-sensitivity catalytic mechanisms in PET glycolysis. Polyethylene terephthalate ; Adsorption ; Crystal (programming language) ; Catalysis ; Activation energy ; Facet (psychology) ; Active site ; Selectivity Metal-Organic Frameworks: Synthesis and Applications ; Microplastics and Plastic Pollution ; biodegradable polymer synthesis and properties
Authors: Ecenur Onal | Güler Yağız Erdemir
Source: Dyes and Pigments (article, 2025-11-26)
Field: Materials Science — Materials Chemistry

Photophysical properties and color-tunability of diaryl ether-bridged pyrrolo[3,2-b]pyrrole (TAPP) derivatives Bathochromic shift ; Substituent ; Intramolecular force ; Photoluminescence ; Solvatochromism ; Stokes shift ; Fluorescence ; Ether ; Luminescence Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research
Authors: Jongdeok Kim | Vikram Mahamiya | Massimiliano Di Ventra | Hoonkyung Lee
Source: ArXiv.org (preprint, 2025-08-13)
Field: Materials Science — Materials Chemistry

Mechanical Force-Driven Charge Redistribution for Hydrogen Release at Ambient Conditions in Transition Metal-Intercalated Bilayer Graphene Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at ambient conditions remains a critical challenge for practical use. Here, we present a novel approach to modulate the desorption temperature of hydrogen in TM-intercalated bilayer graphene (BLG) using external mechanical forces. By employing first-principles density functional theory (DFT) and thermodynamic occupancy probability calculations, we demonstrate that adjusting the interlayer distance allows for precise control over the interaction energy of H2, thereby facilitating its desorption at ambient conditions. Complete hydrogen desorption occurs when the interlayer distance is reduced below 4.7 Å, 5.3 Å, and 5.1 Å for Sc-, Ti-, and V-intercalated BLG, respectively. Our findings suggest that external mechanical forces can effectively bring hydrogen occupancy to zero by minimizing charge transfer from the TM d-orbitals to H2 antibonding orbitals. Notably, while the total charge transferred from the TM atoms remains nearly constant at varying interlayer distances, its redistribution between the graphene layers and H2 fine-tunes the interaction strength. This approach can be extended to large interlayer distances, as supported by recent experiments on graphene oxide membranes [ACS Nano 12, 9309 (2018)]. Furthermore, recent experimental advances in noble gas and alkali metal intercalation in BLG highlight the potential of this approach to overcome the long-standing challenge of high desorption temperatures in TM-functionalized layered nanomaterials. Graphene ; Hydrogen ; Desorption ; Bilayer graphene ; Oxide ; Density functional theory ; Hydrogen storage ; Membrane Hydrogen Storage and Materials ; Graphene research and applications ; Electrocatalysts for Energy Conversion
Authors: Fabien Lucas (7036058) | Daniel Medina-Lopez (18569276) | Cynthia Banga-Kpako (21099842) | Thanh Trung Huynh (21099845) | Jean-Sébastien Lauret (1343862) | Stéphane Campidelli (1345350)
Source: Figshare (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Rod-Shaped Nanographenesas Emitters in FluorescentOLEDs A significant challenge in the field of organic light-emitting diodes (OLEDs) technology is the development of stable, cost-effective, and sustainable emitters. Current emitters are frequently based on rare metals and heteroatom-based chromophores. Carbon-based nanomaterials, such as carbon dots (CDs) or nanographenes (NGs), offer a promising alternative due to their high photoluminescence quantum yields, the abundance of carbon materials, and the versatility of their syntheses. In this work, we fabricated green-light-emitting electroluminescent devices containing <b>C</b><sub><b>60</b></sub><b>-</b><i>t</i><b>Bu</b><sub><b>8</b></sub> nanographene acting as the emitter. This nanographene contains 60 <i>sp</i><sup>2</sup> carbon atoms and <i>tert</i>-butyl solubilizing group on the periphery; it was synthesized via the bottom-up approach. The <b>C</b><sub><b>60</b></sub><b>-</b><i>t</i><b>Bu</b><sub><b>8</b></sub> was fully characterized, and it was incorporated into the emissive layer of a benchmark OLED stack (ITO/PEDOT:PSS/NG-containing active layer/BCP/TmPyPB/LiF/Al). The OLED devices containing the <b>C</b><sub><b>60</b></sub><b>-</b><i>t</i><b>Bu</b><sub><b>8</b></sub> exhibited current and power efficiencies (CE and PE) of 2.27 cd·A<sup>–1</sup>, 0.28 lm·W<sup>–1</sup> and luminance of 164 cd·m<sup>–2</sup>. The performance remains modest in comparison to state-of-the-art OLEDs, but it outperforms previous attempts to utilize nanographenes as active materials for fluorescent OLEDs. Following the initial results, we also tested two other NGs (<b>C</b><sub><b>78</b></sub><b>-</b><i>t</i><b>Bu</b><sub><b>6</b></sub> and <b>C</b><sub><b>96</b></sub><b>-</b><i>t</i><b>Bu</b><sub><b>8</b></sub>), which contain 78 and 96 <i>sp</i><sup>2</sup> carbon atoms as fluorescent emitters in OLEDs. The objective was to fine-tune the electroluminescence to yellow-orange and red light. Electroluminescence ; OLED ; Fluorescence ; Carbon fibers ; Diode ; Photoluminescence ; Stack (abstract data type) Carbon and Quantum Dots Applications ; Organic Light-Emitting Diodes Research ; Synthesis and Properties of Aromatic Compounds
Authors: Raúl Mendoza-Báez | D. Garcı́a | María Teresa Romero de la Cruz | A.C. Martínez-Olguín | V. Vázquez-Báez | Gregorio H. Cocoletzi | J.F. Rivas‐Silva
Source: ACS Omega (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Quantum Chemical Studies on the Structural, Electronic, and Vibrational Properties of Boron Carbonitride Nanotubes The structural, vibrational, and electronic properties of zigzag ( <b><i>n</i></b> , 0) BC<sub>2</sub>N nanotubes are investigated in their most stable configuration, type IV. Studies are based on density functional theory (DFT) using the M06-2X/6-31G(d) level of theory. The property-structure relationship is investigated by focusing on the chirality index ( <b><i>n</i></b> ). Furthermore, to analyze the length dependence of the stability/reactivity of BC<sub>2</sub>N nanotubes, short ( <b><i>n</i></b> = 5-14, <b><i>s</i></b> -BC <sub><b>2</b></sub> NNTs) and long ( <b><i>n</i></b> = 5-13, <b><i>l</i></b> -BC <sub><b>2</b></sub> NNTs) nanotubes were proposed, with average lengths of 18.07 and 26.74 Å, respectively. Total energy minimization, assuming nonmagnetic nature and charge neutrality, yielded the ground state of all nanostructures. Results show that the electrophilicity and nucleophilicity indices exhibit that the BC<sub>2</sub>NNTs are electrophilic systems; however, an increase in the length of the nanotube triples its electrophilic character. The <b><i>s</i></b> -BC<sub>2</sub>NNTs show a semiconductor character, while <b><i>l</i></b> -BC<sub>2</sub>NNTs show a semiconductor-to-semimetallic character; therefore, the length of the nanotube is a key element for fine-tuning the conductive properties of these systems. Nanotubes of larger length and diameter are favored, based on analysis of cohesion energies. Furthermore, a longer axial length of the nanotube improves the solubility properties as it considerably increases the dipole moment and the solvation energy in water. Finally, BC<sub>2</sub>NNTs showed polarization relative to the distribution of negative and positive charges, as indicated by molecular electrostatic potential maps. This is important for possible regioselective reactions. The set of BC<sub>2</sub>NNTs studied in this work may be proposed for biological applications. Also, due to the molecular gap energy found in the range 0.35 < <i>E</i> <sub>g</sub> < 1.6 eV, we propose that these structures could be applied in the fabrication of integrated circuits at the nanoscale. Quantum chemical ; Boron ; Materials science ; Nanotechnology ; Quantum ; Boron nitride ; Electronic structure ; Chemical physics ; Computational chemistry ; Chemistry ; Molecule ; Quantum mechanics ; Organic chemistry ; Physics Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; Advancements in Battery Materials
Authors: Raúl Mendoza-Báez (17721355) | Dolores Garcia-Toral (21142525) | María Teresa Romero de la Cruz (21142528) | Aracely del Carmen Martínez Olguín (21142531) | Víctor M. Vázquez-Báez (21142534) | Gregorio Hernández Cocoletzi (21142537) | Juan Francisco Rivas-Silva (16973641)
Source: Figshare (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Quantum ChemicalStudies on the Structural, Electronic,and Vibrational Properties of Boron Carbonitride Nanotubes The structural, vibrational, and electronic properties of zigzag (<b><i>n</i></b>, 0) BC<sub>2</sub>N nanotubes are investigated in their most stable configuration, type IV. Studies are based on density functional theory (DFT) using the M06-2X/6-31G(d) level of theory. The property–structure relationship is investigated by focusing on the chirality index (<b><i>n</i></b>). Furthermore, to analyze the length dependence of the stability/reactivity of BC<sub>2</sub>N nanotubes, short (<b><i>n</i></b> = 5–14, <b><i>s</i></b>-BC<sub><b>2</b></sub>NNTs) and long (<b><i>n</i></b> = 5–13, <b><i>l</i></b>-BC<sub><b>2</b></sub>NNTs) nanotubes were proposed, with average lengths of 18.07 and 26.74 Å, respectively. Total energy minimization, assuming nonmagnetic nature and charge neutrality, yielded the ground state of all nanostructures. Results show that the electrophilicity and nucleophilicity indices exhibit that the BC<sub>2</sub>NNTs are electrophilic systems; however, an increase in the length of the nanotube triples its electrophilic character. The <b><i>s</i></b>-BC<sub>2</sub>NNTs show a semiconductor character, while <b><i>l</i></b>-BC<sub>2</sub>NNTs show a semiconductor-to-semimetallic character; therefore, the length of the nanotube is a key element for fine-tuning the conductive properties of these systems. Nanotubes of larger length and diameter are favored, based on analysis of cohesion energies. Furthermore, a longer axial length of the nanotube improves the solubility properties as it considerably increases the dipole moment and the solvation energy in water. Finally, BC<sub>2</sub>NNTs showed polarization relative to the distribution of negative and positive charges, as indicated by molecular electrostatic potential maps. This is important for possible regioselective reactions. The set of BC<sub>2</sub>NNTs studied in this work may be proposed for biological applications. Also, due to the molecular gap energy found in the range 0.35 < <i>E</i><sub>g</sub> < 1.6 eV, we propose that these structures could be applied in the fabrication of integrated circuits at the nanoscale. Nanotube ; Zigzag ; Density functional theory ; Dipole ; Carbon nanotube ; Solvation ; Chirality (physics) ; Charge density Boron and Carbon Nanomaterials Research ; Boron Compounds in Chemistry ; MXene and MAX Phase Materials
Authors: Yu-Bo Wang (2301487) | Yu-Xin Lin (10499886) | Jia-Xin Wang (138350) | Xu Zhang (49484) | Hui Wu (219526) | Wei Zhou (24328) | Banglin Chen (1525054) | Guodong Qian (1468855) | Bin Li (39349)
Source: Figshare (article, 2025-07-03)
Field: Chemistry — Inorganic Chemistry

A Microporous Hydrogen-BondedOrganic Framework withAlkynyl Sites for Highly Efficient Propane/Propylene Separation Developing propane-selective adsorbents for propane/propene (C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub>) separation can energy-efficiently produce high-purity C<sub>3</sub>H<sub>6</sub>, but it remains unexploited in porous hydrogen-bonded organic frameworks (HOFs) because of lacking effective C<sub>3</sub>H<sub>8</sub> binding sites. Reticular chemistry provides a powerful strategy for fine-tuning of pore size and functionality; however, this strategy is extremely challenging to be implemented in HOFs owing to the weak H-bonds with poor directionality. Herein, we report, for the first time, the implementation of a reticular chemistry strategy to design and synthesize a series of isoreticular HOFs (ZJU-HOF-59–ZJU-HOF-62) for achieving highly efficient C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> separation. Four isoreticular HOFs were constructed by four tetracarboxylic ligands, in which their pore sizes and functional sites are systematically engineered. These HOFs exhibit a tunable and gradually improved binding preference of C<sub>3</sub>H<sub>8</sub> over C<sub>3</sub>H<sub>6</sub>. Among them, ZJU-HOF-62 with abundant dialkynyl sites and suitable pore sizes demonstrates the fully inverse C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> separation, exhibiting the highest C<sub>3</sub>H<sub>8</sub> uptake (146.8 cm<sup>3</sup> g<sup>–1</sup>) and C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> selectivity (1.53) at 298 K and 1 bar. Theoretical calculations reveal that multiple dialkynyl and carboxylic sites provide stronger multipoint H-bonding and van der Waals interactions with C<sub>3</sub>H<sub>8</sub> than C<sub>3</sub>H<sub>6</sub>. The excellent separation capacity of ZJU-HOF-62 for actual C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> mixtures was proved by dynamic breakthrough experiments, providing a maximum C<sub>3</sub>H<sub>6</sub> productivity of 12.1 L kg<sup>–1</sup>. This work opens the design of porous HOFs for challenging C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> separation. Microporous material ; van der Waals force ; Adsorption ; Reticular connective tissue ; Selectivity ; Porosity ; Mesoporous material ; Porous medium Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis
Authors: Lu-Ming Zheng | Zhi Long | Feng Hu | Jiangtao Chan | Wan-Qi Shi | Ben Zhang | Zhaohui Wang | Quan‐Ming Wang
Source: Angewandte Chemie (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Solvent Induced Transformation of Homoleptic Alkynyl‐Protected Large Silver Nanoclusters Abstract Structural transformation of high‐nuclearity nanoclusters is of significant interest because of its relevance to the formation mechanisms and stability of metal clusters. Herein, we report three large homoleptic alkynyl‐protected silver nanoclusters, [Ag 98 (2‐CH 3 C 6 H 4 C≡C) 52 ](BF 4 ) 2 , [Ag 86 (2‐CH 3 C 6 H 4 C≡C) 50 ](BF 4 ) 4 , and [Ag 74 (2‐CH 3 C 6 H 4 C≡C) 44 ](BF 4 ) 2 , synthesized from the same precursor 2‐CH 3 C 6 H 4 C≡CAg via fine‐tuning the reduction rate. X‐ray crystallography demonstrates that Ino decahedral Ag 13 units serve as building blocks in all three nanoclusters. Remarkably, Ag 98 undergoes an intercluster transformation in methanol. It initially converts into Ag 74 , then Ag 74 reacts with Ag 98 to form Ag 86 , which eventually is transformed into the thermodynamically stable Ag 74 . Time‐dependent electrospray ionization mass spectrometry (ESI‐MS) confirms such a multi‐step reaction process during the transformation, identifying Ag 86 as the key intermediate. Our findings not only provide new insights into the structural transformation pathways of nanoclusters but also enhance the understanding of transformation mechanisms, contributing to the rational synthesis of high‐nuclearity nanoclusters. Homoleptic ; Nanoclusters ; Chemistry ; Solvent ; Transformation (genetics) ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Metal Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Hao Gong | Yuxin Tang | Hao Xiu | Xiaotong Zhang | Y.Y. Li
Source:  (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

An Artificial Joint Material Database Based on Dynamic Heterogeneous Data Architecture To address the challenges of dynamically heterogeneous data in artificial joint materials, this study introduces a dynamic data storage architecture capable of integrating four key data categories: (1) basic material information, (2) in vitro experimental data, (3) large animal experimental data, and (4) clinical data. To support structured data acquisition, we developed large language model-based APIs for automated extraction of relevant information from scientific literature. These interfaces were utilized to retrieve in vitro test results and post-retrieval joint analysis data at scale. The proposed system enables efficient, standardized, yet flexible data management while supporting high-quality dataset for joint replacement research. Joint (building) ; Key (lock) ; Architecture ; Data extraction ; Data management ; Data modeling ; Component (thermodynamics) ; Systems architecture ; Test data ; Data integration Machine Learning in Materials Science ; Gene expression and cancer classification ; Biomedical Text Mining and Ontologies
Authors: Soumyadeep Chandra | Sayeed Shafayet Chowdhury | Kaushik Roy
Source: IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

2D-ThermAl: Physics-Informed Framework for Thermal Analysis of Circuits using Generative AI Thermal analysis is increasingly critical in modern integrated circuits, where non-uniform power dissipation and high transistor densities can cause rapid temperature spikes and reliability concerns. Traditional methods, such as FEM-based simulations, offer high accuracy but are computationally prohibitive for early-stage design, often requiring multiple iterative redesign cycles to resolve late-stage thermal failures. To address these challenges, we propose ‘<italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2D-ThermAl</i>’, a physics-informed generative AI framework that effectively identifies heat sources and estimates full-chip transient and steady-state thermal distributions directly from input activity profiles. ThermAl employs a hybrid U-Net architecture enhanced with positional encoding and a Boltzmann regularizer to maintain physical fidelity. Our model is trained on an extensive dataset of heat dissipation maps for over 200 circuit configurations, ranging from simple logic gates (e.g., inverters, NAND, XOR) to complex designs, generated using COMSOL and Cadence EDA flows. The dataset captures diverse activity patterns, and we note that material-dependent thermal properties may require targeted fine-tuning to ensure accuracy across different fabrication contexts. Experimental results demonstrate that 2D-ThermAl provides precise temperature mappings for large circuits, with a root mean squared error (RMSE) of only 0.71°C and outperforms conventional FEM tools by running up to ∼ 200× faster. We analyze performance across diverse layouts and workloads and discuss its applicability to large-scale EDA workflows. Although thermal reliability assessments often extend beyond 85°C for post-layout signoff, our focus here is on early-stage hotspot detection and thermal pattern learning. To ensure generalization beyond the nominal operating range (25−55°C), we additionally performed cross-validation on an extended dataset that spans 25−95°C, maintaining a high accuracy (< 2.2% full-scale RMSE) even under elevated temperature conditions representative of the peak power and stress scenarios. Limitations such as 2D-only modeling and real-world validation are addressed with concrete future directions, including 3D extension, generalization across technology nodes, and transfer learning strategies. The code and dataset are publicly available at: https://github.com/soumyadeepchandra/2D-ThermAl. Reliability (semiconductor) ; Thermal ; Integrated circuit ; Representation (politics) ; Junction temperature ; Transistor ; Focus (optics) ; Electronic circuit ; Transient (computer programming) Machine Learning in Materials Science ; Parallel Computing and Optimization Techniques ; Low-power high-performance VLSI design