jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Narges Azizi | Navid Habibnejad | Nasim Nourazar | Mehran Shahiri Haghayegh
Source: Scientific Reports (article, 2025-12-21)
Field: Chemistry — Organic Chemistry

Ultrafast synthesis of α-aminophosphonates using ternary deep eutectic solvent in water A remarkably rapid synthesis of α-aminophosphonate medicinally privileged scaffold is developed using a ternary deep eutectic solvent (TDES) of urea/SnCl<sub>2</sub>/HCl catalyst. Newly promoted TDES enabled a sustainable pathway to a library of the desired compounds with divergent electronic and steric characteristics simply using water as the solvent. The TDES-promoted protocol boasts unusual reaction times of 48-120 s, particularly for a batch chemistry process of organic synthesis, selectively churning out quantitative yields of a range of α-aminophosphonates. The catalyst entails total atom economy in its synthesis, and with a kinematic viscosity of 2.68 mm<sup>2</sup>.s<sup>-1</sup>, it is freely flowing at room temperature, making it a worthwhile candidate for utilization in large-scale process chemistry. The protocol is amenable to scaled-up synthesis as the use of the stable catalyst enabled its retrieval and reuse in at least three successive runs. <sup>119</sup>Sn-NMR and<sup>13</sup>C-NMR spectroscopy techniques were employed to fully characterize the TDES catalyst produced from cheap, abundant chemicals. Additionally, UV-VIS analysis was adopted for monitoring the extraordinarily swift synthetic procedure, and stereochemical assignment analysis was implemented for α-aminophosphonate products using NMR spectroscopy, highlighting the synthetic selectivity of the process. Catalysis ; Deep eutectic solvent ; Solvent ; Ternary operation ; Steric effects ; Eutectic system ; Green chemistry ; Atom economy ; Ultrashort pulse Organophosphorus compounds synthesis ; Phosphorus compounds and reactions ; Synthesis and Characterization of Pyrroles
Authors: Yaxian Liu | Yadong Wu | Zhoujun Lin | Lijuan Peng | Hongwei Fu
Source: Materials (article, 2025-10-06)
Field: Chemistry — Organic Chemistry

Range-Aware Two-Stage Modeling for Feed Ratio Optimization in Fluoroelastomers: Mechanistic Pathways from NMR Structural Features to Macroscopic Properties This study developed the RATS (Range-Aware Two-Stage) modeling approach to establish mechanistic foundations for feed ratio optimization in fluoroelastomers. Using <sup>19</sup>F NMR spectroscopic analysis, the approach decomposes complex composition-property relationships into sequential processes: monomer feed ratios to NMR-derived structural features, and structural features to properties, enabling mechanistic pathway analysis through quantifiable structural intermediates. Using 52 industrial datasets, RATS achieved an average R<sup>2</sup> of 0.90 across four property predictions, representing a 0.14 improvement over direct modeling and a 28% reduction in prediction error. The approach identified 72 systematic transmission pathways, including promoting effects of PMVE-series structures (+0.220 influence strength) and inhibitory effects of VDF monomers (-0.219 influence strength), through quantified model parameter analysis. This methodology provides a practical analytical tool for mechanism-driven feed ratio optimization, facilitating the transition from empirical trial-and-error to systematic, data-guided fluoroelastomer formulation. Monomer ; Reduction (mathematics) ; Multiscale modeling ; Empirical modelling ; Material Design ; Series (stratigraphy) ; Molecular model Advanced Polymer Synthesis and Characterization ; Synthetic Organic Chemistry Methods ; Machine Learning in Materials Science
Authors: Junjie Wang | Yongfeng Jin | Chunyi Zhi | Yujie Liu | Xingxu Huang | Fanjie Xu | Xiaohong Ji | Xi Fang | Haoyi Tao | E Weinan | Linfeng Zhang | Guolin Ke | Rong Zhu
Source: Scientific Data (article, 2025-12-18)
Field: Materials Science — Materials Chemistry

NMRexp: A database of 3.3 million experimental NMR spectra Although NMR spectroscopy is one of the most fundamental methods for structural characterization in organic chemistry, high-quality and large-scale experimental NMR datasets remain a critical bottleneck for training robust, generalizable spectral-prediction and structure-elucidation models. Here, we introduce NMRexp, an open, curated collection of 3.3 million experimental NMR records for six nuclei (<sup>1</sup>H, <sup>13</sup>C, <sup>19</sup>F, <sup>31</sup>P, <sup>29</sup>Si, <sup>11</sup>B), extracted from nearly 200 thousand Supporting Information documents published between 2010 and 2024. Manual evaluation confirmed > 99% accuracy in metadata extraction (chemical shifts, multiplicities, J-couplings, solvents) and 98% correctness in molecular-skeleton assignment; internal consistency tests yielded mean absolute errors of 0.026 ppm for <sup>1</sup>H and 0.206 ppm for <sup>13</sup>C chemical shifts. NMRexp surpasses existing public NMR databases by over an order of magnitude in size, while providing rich spectral annotations and source-DOI traceability. We anticipate that NMRexp will accelerate the development of next-generation data-driven spectral prediction, automated structure elucidation, and related AI-enabled applications. Bottleneck ; Consistency (knowledge bases) ; Metadata ; Correctness ; Nuclear magnetic resonance spectroscopy ; NMR spectra database ; Spectroscopy ; Data extraction Machine Learning in Materials Science ; Molecular spectroscopy and chirality ; Computational Drug Discovery Methods
Authors: Maxwell Z. Gillum | Gallage K. P. A. Ariyaratne | Charbel Tawny | Paul Alimenti | Kyle Krawczykowski | Erik Polik | Mausumi Mahapatra
Source: Molecules (review, 2025-10-14)
Field: Materials Science — Materials Chemistry

Recent Advances in Heterogeneous Hydroformylation at Metal–Oxide Interfaces This article reviews recent advances in heterogeneous hydroformylation, with a particular focus on rhodium-based catalysts supported on oxide surfaces. The hydroformylation reaction is a vital industrial process for producing aldehydes from petrochemicals. This reaction involves the addition of carbon monoxide (CO) and hydrogen (H<sub>2</sub>) to alkenes, resulting in the formation of aldehydes. Aldehydes serve as essential building blocks for various downstream products in the chemical industry, including alcohols, esters, and amines. Although homogeneous catalysts such as rhodium complexes coordinated with phosphorus-based ligands (e.g., [RhCl(PPh<sub>3</sub>)<sub>3</sub>]) are highly active and selective, their separation and recovery remain significant challenges. This has fueled growing interest in the development of heterogeneous catalysts, which offer advantages in terms of sustainability, reusability, and catalyst recovery. This review highlights recent progress in the design of heterogeneous hydroformylation catalysts, with emphasis on rhodium-based systems on oxide supports. Key challenges and emerging strategies for enhancing catalytic performance and stability are also discussed. Hydroformylation ; Catalysis ; Rhodium ; Heterogeneous catalysis ; Carbon monoxide ; Homogeneous ; Homogeneous catalysis Catalytic Processes in Materials Science ; Block Copolymer Self-Assembly ; Catalysis and Hydrodesulfurization Studies
Authors: Lingjing Yu | Yuqiao Su | Yujie Guo | Hongyi Gao | Ge Wang
Source: Carbon Neutralization (article, 2025-12-29)
Field: Chemistry — Organic Chemistry

Mechanistic Insights Into One‐Pot Unsaturated Hydrocarbon Hydrogenation/Isomerization: DFT and DTW‐Guided Design of Homomeric High‐Density FLPs and Metal‐Oxygen Electronic Regulation in Multimetal‐Doped MOFs ABSTRACT Efficient catalysis of unsaturated hydrocarbon hydrogenation/isomerization reactions is important for realizing sustainable chemical processes and enhancing the whole energy efficiency. However, the development of “one‐pot” catalysts with high activity, excellent selectivity and outstanding stability remains a major challenge. This study presents a novel catalyst design that utilizes NU‐1000 with open metal sites to enhance metal‐molecule interactions and promote selective adsorption. By using a strategic multimetal doping technique Ti/Zr/Hf, homomeric high‐density frustrated Lewis pairs (FLPs) architecture with different coordination metals namely M‐NU‐1000‐X (M=Zr, Hf, Ti, X = 1~6 represented various metal combinations) were obtained. The strategic multimetal doping finely tune FLPs’ acidity/basicity and electron structure favorable for improve acid‐base synergism effect and steric hindrance effect. DFT calculations reveal a mechanism that generated active hydrogen through cleaving H 2 at the FLPs site then attack cycloolefin double bond selectively. The hydrogenation/isomerization mechanism was promoted greatly by catalysis effect induced by metals‐based π anti‐donation effect. Furthermore, we constructed a robust connection model between the calculated Gibbs free energy values of the transition state and some parameter and obtained activation energy barriers based on the descriptor model, thus significantly decreasing huge computational cost. Dynamic Time Warping (DTW) analysis reveals that the dynamic response of polarizability and LUMO energy levels is a key factor determining catalytic activity. The introduction of Ti significantly enhances these dynamic differences, while dynamic site regulation of the local coordination environment further amplifies the differentiation in catalytic performance. A novel approach has been established that integrates electronic structure properties, reaction path evolution, and energy descriptors. This opens a new gateway for developing highly efficient hydrogenation catalysts and provides innovative strategies for catalyst design. Catalysis ; Homomeric ; Steric effects ; Polarizability ; Transition metal ; Transition state ; Density functional theory ; Binding energy ; HOMO/LUMO Organoboron and organosilicon chemistry ; Asymmetric Hydrogenation and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Weizhai Bao | Yangyang Zhang | Min Yang | Hao Shen | Yaoyu Wang | Kunhao Zhang | Zichen Yang | Guozhao Zeng | Dingyu Cui | Jingjie Xia | Jun Liu | Jiale Li | He Liu | Cong Guo | Bin Quan | Feng Yu | Kaiwen Sun | Jingfa Li | Long Lv | Pei Zuo | Fang Li | Guoyan Wang | Kaihu Zhang | Hong Tian | Weina Han | Sijia Liu | Rongrong Xu | Yizhuo Huo | Hairuo Rao | Yifan Yuan | Yong Huang | Wenbin Tang | Xiao Xu | Shicheng Ding | Xinhua Xu | Guoliang Yuan | Likun Jiang | Zitian Zhang | Buhan Gao | Xu Han | Linze Jin | Junxiu Piao | Xiaoran Yang | Ke Liu | Qin Shuai | Lijin Huang | Yinghao Chen | Baihui Zhang | Shunhui Zhang | Zhikang Ao | Xiang Lan | Ruofan Yang | Jianing Xie | Wenkui Wen | Yang Du | Wentao Lv | Luyao Wang | Junjie Jin | Zhengwei Zhang | Fangping Ouyang | Chenxi Peng | Pu Wang | * | Yong Pei ; Jiaqi Zhu | Tianpeng Wen | Jinyang Gong | Yidi He | Xiaoyang Cai | Jinpeng Yang | Boyu Yang | Yuchi Zhou | Yuhuan Xiao | Qingrui Cai | Wuji Zong | Deming Kong | * Biao He | Conghua Zhou | P Aleksandr | Danila Litvin | Azat Tatarinov | Ismagilov | Seyed Saeid Tayebi | Nate Dowdall | Todd Hoare | Prashant Mhaskar | ; Mingchi Wang | Yuhang Lei | Han Zhang | Lin Wu | Lixiang Li | * Lin Tao | Hongwei Zhao | Qingdong Li | Xueyuan Zhang | Chengguo Sun | Dongying Ju | Baigang An | ; Duarte | J Ribeiro
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Contents list The role of composition and diameter in the crystal purity Materials science X-ray Diffraction in Crystallography ; Calcium Carbonate Crystallization and Inhibition ; Crystallization and Solubility Studies
Authors: Ludovico Guercio | Francesco Ferrante | Marco Bertini | Chiara Ferlito | Lorenzo Lisuzzo | Giuseppe Lazzara | Dario Duca
Source: The Journal of Physical Chemistry C (article, 2025-09-09)
Field: Materials Science — Biomaterials

Anchoring Gold Nanoparticles on Functionalized Halloysite Nanotubes: Density Functional Theory and Experimental Studies The structural and catalytic properties of gold nanoparticles are known to be highly sensitive to cluster size, dimensionality, and interactions with the support. In this work, a combined theoretical and experimental approach was employed to investigate systems in which gold nanoclusters are anchored on functionalized halloysite nanotubes. Density functional theory calculations were performed to explore the geometric and electronic characteristics of the anchored Au <sub><i>n</i></sub> (<i>n</i> = 1 - 20) clusters and their interactions with the amino-functionalized support. Multiple anchoring configurations were assessed, with optimized geometries and Au-N interaction distances analyzed in detail. Results indicate a transition from a two-dimensional to a three-dimensional cluster structure occurring at a lower number of atoms if compared with the case of isolated Au <sub><i>n</i></sub> clusters, mainly due to the overall interaction with the halloysite silanolic groups. Complementarily, gold nanoparticles were synthesized and deposited onto functionalized HNTs, and the resulting materials were characterized using experimental techniques. The study demonstrates that halloysite-based hybrid materials offer a promising platform for stabilizing small gold clusters, with potential application as heterogeneous catalysts. Nanoclusters ; Halloysite ; Density functional theory ; Anchoring ; Colloidal gold ; Cluster (spacecraft) ; Nanoparticle Clay minerals and soil interactions ; Iron oxide chemistry and applications ; Surface Chemistry and Catalysis
Authors: M. A. Khan | Swapna Kalkar | Besan Khader | Olubunmi O. Ayodele | Aleksandrs Prokofjevs | Tetyana Ignatova
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Biomaterials

Sustainable nanomanufacturing: two-dimensional materials transfer using a bioderived and biodegradable supportive polymer Current methods for transferring 2D materials typically rely on non-biodegradable support polymers, which have a detrimental impact on the environment due to the extensive use of solvents required for polymer removal and the introduction of transfer-induced defects. In this study, we present an approach for synthesizing a biodegradable polyester, poly-angelica lactone (PAL) derived from bio-based raw materials, angelica lactone (α-AL). The biodegradability of the synthesized PAL is activated through a specific mechanism, which has been validated by FTIR and <sup>1</sup>H NMR. The molecular weight and thermal properties of PAL have been characterized using GPC and DSC techniques, respectively. We employed PAL as a support layer for the transfer of 2D materials, such as graphene, demonstrating that the removal of PAL requires less than 30 min. The transferred graphene exhibited superior quality compared to conventional PMMA-based methods, with induced strain and doping levels maintained well below ±0.5% and 0.5 × 10<sup>12</sup> e cm<sup>-2</sup>, respectively. Remarkably, the PAL support layer can be efficiently removed from graphene films using a fungus (<i>e.g.</i> yeast). This innovative approach not only emphasizes the eco-friendly nature of the process but also highlights its potential for enabling sustainable and efficient 2D materials transfer, paving the way for greener nanodevice fabrication methods. Polymer ; Nanomanufacturing ; Yeast ; Materials science ; Biodegradable polymer ; Nanotechnology ; Chemical engineering ; Chemistry ; Biochemistry ; Composite material ; Engineering biodegradable polymer synthesis and properties ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials
Authors: Uddarraju Dhana satya prathap varma | Vignesh Suresh | Gunaselvi Manohar | V.V. Kondaiah
Source: Research Square (preprint, 2025-10-27)
Field: Materials Science — Ceramics and Composites

Physics-Informed Deep Learning for Predicting Tensile Strength and Microhardness in Al/GO/MWCNT Composites: Addressing Experimental and Mechanistic Defects Ultimate tensile strength ; Indentation hardness ; Deep drawing ; Extrusion ; Tensile testing ; Strengthening mechanisms of materials ; Composite number ; Powder metallurgy Advanced ceramic materials synthesis ; Aluminum Alloys Composites Properties ; Metal and Thin Film Mechanics
Authors: Ameni Gargouri | Bassem Jamoussi
Source: Polymers (article, 2025-07-24)
Field: Materials Science — Polymers and Plastics

Molecular-Level Insights into Meta-Phenylenediamine and Sulfonated Zinc Phthalocyanine Interactions for Enhanced Polyamide Membranes: A DFT and TD-DFT Study Access to clean water is a pressing global concern and membrane technologies play a vital role in addressing this challenge. Thin-film composite membranes prepared via interfacial polymerization (IPol) using meta-phenylenediamine (MPD) and trimesoyl chloride (TMC) exhibit excellent separation performance, but face limitations such as fouling and low hydrophilicity. This study investigated the interaction between MPD and sulfonated zinc phthalocyanine, Zn(SO<sub>2</sub><sup>-</sup>)<sub>4</sub>Pc, as a potential strategy for enhancing membrane properties. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), we analyzed the optimized geometries, electronic structures, UV-Vis absorption spectra, FT-IR vibrational spectra, and molecular electrostatic potentials of MPD, Zn(SO<sub>2</sub><sup>-</sup>)<sub>4</sub>Pc, and their complexes. The results show that MPD/Zn(SO<sub>2</sub><sup>-</sup>)<sub>4</sub>Pc exhibits reduced HOMO-LUMO energy gaps and enhanced charge delocalization, particularly in aqueous environments, indicating improved stability and reactivity. Spectroscopic features confirmed strong interactions via hydrogen bonding and π-π stacking, suggesting that Zn(SO<sub>2</sub><sup>-</sup>)<sub>4</sub>Pc can act as a co-monomer or additive during IPol to improve polyamide membrane functionality. A conformational analysis of MPD/Zn(SO<sub>2</sub><sup>-</sup>)<sub>4</sub>Pc was conducted using density functional theory (DFT) to evaluate the impact of dihedral rotation on molecular stability. The 120° conformation was identified as the most stable, due to favorable π-π interactions and intramolecular hydrogen bonding. These findings offer computational evidence for the design of high-performance membranes with enhanced antifouling, selectivity, and structural integrity for sustainable water treatment applications. Density functional theory ; Membrane ; HOMO/LUMO ; Polyamide ; Hydrogen bond ; Materials science ; Dihedral angle ; Chemistry ; Chemical engineering ; Computational chemistry ; Molecule ; Polymer chemistry ; Organic chemistry Conducting polymers and applications ; Fuel Cells and Related Materials ; Membrane Separation Technologies
Authors: Amanullah Amanullah | Fazal Ur Rehman | Ume Aiman | Safia Obaidur Rab | Sophia Awais | Rabia Baloch | Muhammad Adeel | Niamat Ullah | Muhammad Farooq | Hafiz Amir | Ali Kharal | Muhammad Heikal Ismail | Adnan Amin
Source: Scientific Reports (article, 2025-07-01)
Field: Chemistry — Organic Chemistry

Synthesis of new nicotintaldehyde derivatives via Pd(0) catalyzed suzuki coupling with structural characterization and co-combined computational-experimental evaluation against oral pathogens A highly efficient Pd-built catalytic system for the Suzuki Miyaura coupling of nicotinaldehyde was developed under gentle reaction conditions. Analytical techniques included FTIR, Uv-Visible, <sup>1</sup>H NMR, and <sup>13</sup>C NMR, whereas computational analysis used during the investigation involved DFT (density functional theory), Molecular docking, PASS, ADMET and drug likeness. In the current investigation, new nicotinaldehyde derivatives were synthesized via a Pd(0)-catalyzed Suzuki coupling reaction. The structures of newly synthesized composites was verified by using FTIR, Uv-Visible, <sup>1</sup>H NMR, and <sup>13</sup>C NMR. All drug molecules followed drug likeness rules and PASS analysis revealed significant antimicrobial potential with high confidence interval (p value 0.329-0.751). The compounds were further assessed for interaction on targets including 1JIJ and 2XCT using molecular docking. In DFT analysis HOMO-LUMO band gaps (Egap) were obtained in the range of 0.14947-0.15888 eV. In vitro investigations showed significant antimicrobial inhibition against oral pathogens including Pseudomonas aeruginosa, Bacillus chungangensis<sup>1,</sup> Bacillus paramycoides, Bacillus chungangensis<sup>2</sup> and Paenibacillus dendritiformis (MIC 1.56-49.2 µg/mL). Further a reportable antibiofilm activity was recorded in case of DMPN (1.56-6.24 µg/mL) and BrPN (MIC 1.56-6.24 µg/mL), whereas all three compounds presented moderate (54-57%) antiquorum sensing activity. It was therefore concluded that DMPN and BrPN possessed significant antibiofilm and antiquorum sensing activities against oral pathogens. Catalysis ; Characterization (materials science) ; Combinatorial chemistry ; Palladium ; Coupling (piping) ; Chemistry ; Suzuki reaction ; Computational biology ; Materials science ; Biology ; Nanotechnology ; Biochemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis and biological activity
Authors: Volodymyr Kaplunenko | Mykola Kosinov
Source:  (preprint, 2025-01-21)
Field: Materials Science — Materials Chemistry

THE CONCEPT OF "ELECTRON AS A CATALYST" IS THE KEY TO UNLOCKING THE SECRETS OF CATALYSIS The discovery of electron and electric field catalysis led to the need to clarify and change the basic postulates of catalysis. The emergence of the "electron as a catalyst" concept revealed the contradictions of the current catalysis paradigm. The concept made it possible to formulate a new paradigm of catalysis. The article focuses on the most important aspects of the new paradigm of catalysis. The features of the general mechanism of catalytic reactions are considered. The origin of the laws of catalysis from the mechanisms of catalysis has been considered. In the model of the unified mechanism of catalysis, the stages of fundamental interaction and the stage of chemical interaction of the participants are distinguished. At the stage of fundamental interaction, the redox cycle of catalysis is realized. At this stage, there is an increase in the reactivity of the reagents. From the mechanisms of catalysis, the laws of catalysis as a function of the substance characteristics of the participants of the catalytic reaction are derived. Catalysis ; Key (lock) ; Nanotechnology ; Computer science ; Chemistry ; Materials science ; Computer security ; Organic chemistry Machine Learning in Materials Science