jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bo Yang | Shuai Chen | Yang Han | Bo Zhu | Jialu Sang | W.P. Zhu | Yingzi Li | Feng Zhu
Source: Nature Communications (article, 2026-02-21)
Field: Chemistry — Organic Chemistry

Ligand-enabled next-generation glycosyl Stille cross-coupling for the stereospecific synthesis of sterically hindered aryl C-glycosides Sterically hindered aryl C-glycosides are biologically important, yet their stereoselective synthesis remains challenging due to severe anomeric congestion. Here we report a next-generation, ligand-enabled, stereospecific Pd-catalyzed glycosyl cross-coupling that efficiently delivers sterically hindered aryl C-glycosides with exclusive anomeric control. Two underexplored biarylmonophosphine ligands, featuring P-bound 3,5-bis(trifluoromethyl)phenyl groups and methoxy or isopropoxy substituents at the 2'- and 6'-positions of the lower aryl ring, are uniquely effective for this challenging C-glycosylation. The scope and practicality of this next-generation Stille glycosylation are demonstrated in over 65 examples, including (un)protected sugars, deoxy sugars, and oligosaccharides. Crystallography reveals that bromide-bridged dimeric Pd(II) complexes as intrinsic features of diarylbiaryl monophosphine ligands, while natural bond orbital (NBO) analysis shows that subtle ligand electronics control the selectivity between β-methoxy elimination and C-C reductive elimination. This predictable, highly chemo- and stereoselective protocol expands the glycosylation toolbox, enables glycomimetic drug discovery, and informs rational ligand design. Stille reaction ; Steric effects ; Stereoselectivity ; Stereospecificity ; Aryl ; Glycosylation ; Ligand (biochemistry) Carbohydrate Chemistry and Synthesis ; Click Chemistry and Applications ; Catalytic Cross-Coupling Reactions
Authors: Anthony R. Ramuglia | Phong Vinh Ly | Sophie Hurst-Fraunhofer | Julius Scheel | Kelly Henze | Thomas Köberle | V. Bon | Stefan Kaskel | V. Mechtcherine | Thomas Matschei | Marco Liebscher | Inez M. Weidinger
Source: ChemRxiv (article, 2026-01-09)
Field: Materials Science — Materials Chemistry

Investigating synthetic dolomite mixtures and phase adjustment parameters in electrochemical cement precursor production The precursor material of Portland cement (PC) colloquially referred to as clinker is produced primarily via calcination of limestone (CaCO3). Magnesia-based cements can similarly be formed via calcination of magnesite (MgCO3) among other routes. Dolomitic minerals typically contain a mixture of these carbonate mineral phases. The current study monitors and explores the electrochemical transformation of CaCO3 and MgCO3 synthetic mixtures approximating dolomite and investigates their applicability in forming cementitious phases. The transformation of such mixtures indicates that Mg and Ca-based electrolysis products namely Ca(OH)2 and Mg(OH)2, respectively display different precipitation parameters. Mg(OH)2 precipitates more rapidly in the form of flower-shaped micro-aggregates while Ca(OH)2 forms slower in comparison, precipitating in larger hexagonal prismatic structures. These findings point towards possible mixture separation techniques for PC and Magnesia-based cements. Magnesite ; Calcination ; Dolomite ; Clinker (cement) ; Cement ; Electrolysis ; Precipitation ; Mineral ; Portland cement Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Microbial Applications in Construction Materials
Authors: Manjula V T | Vinay Kulkarni | Iramma G Patil | Farhana Parveen | Syeda Seema Nagajyoti
Source: INTERNATIONAL JOURNAL OF RESEARCH AND ANALYTICAL REVIEWS (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Studies of Synthesis, Characterization, Dielectric Behavior and AC Conductivity of ZrO2 Doped Polyaniline UGC-CARE list, New UGC-CARE Reference List, UGC CARE Journals, ugc care list of journal, ugc care list, UGC Approved list, list of ugc approved journal, ugc approved journal,IJRAR - international Research Journal,IJRAR.ORG,Ijrar.org, International Journal of Research and Analytical Reviews (IJRAR) , UGC Approved journal, ugc approved,ugc, ugc certify, publish free of cost, free publication, UGC and ISSN Approved , International Peer Reviewed, Open Access Journal , e ISSN 2348 –1269, Print ISSN 2349-5138, ISSN: 2348 –1269, Impact Factor : 5.75 , E- journal, Low Cost INR 500, Free Publication Publication ; Doping ; Polyaniline ; Open access journal ; Free access Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Synthesis and properties of polymers
Authors: Vitaly P. Kozinenko | Bogdan A. Rodin | James Eills | Ilai Schwartz | Stephan Knecht | Laurynas Dagys
Source: ArXiv.org (article, 2026-03-09)
Field: Chemistry — Spectroscopy

Improved SABRE hyperpolarisation using pulse sequences to reduce effective coupling Hyperpolarisation using Signal Amplification By Reversible Exchange (SABRE) is a convenient method for high repeatability studies. The core of this technique is polarisation transfer to the target substrate during an on-going chemical exchange process. Typically, polarisation transfer is achieved as fast as possible. In this study we employ NMR sequences that on contrary slow down the polarisation transfer and yet demonstrate improved performance. Simulations confirm that such methods can lead to high polarisation yield in SABRE system that exhibit higher magnetic inequivalence and lower chemical exchange rate. Yield (engineering) ; Coupling (piping) ; SIGNAL (programming language) ; Substrate (aquarium) ; Transfer (computing) ; Pulse sequence ; Pulse (music) Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Atomic and Subatomic Physics Research
Authors: Benjamin L. L. Réant | William Blackmore | Nicolaj Kofod | John A. Seed | Meagan S. Oakley | Conrad A. P. Goodwin
Source: Journal of the American Chemical Society (article, 2026-01-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic Hysteresis at 31 K in a Four-Coordinate Dysprosium(III) Amide Complex The state of the art in single-molecule magnet (SMM) design is dominated by charged dysprosium sandwich complexes with mono- or dianionic π-ligands, which exhibit some of the highest open-loop magnetic hysteresis temperatures (<i>T</i><sub>H</sub>), the highest 100 s blocking temperatures (<i>T</i><sub>B100</sub>), and some of the largest barriers to magnetic reversal (<i>U</i><sub>eff</sub>). Architectures that leverage more charge-dense ligands, such as amides or alkoxides, with axial coordination and weak equatorial interactions can generate larger crystal fields (CFs), and hence larger <i>U</i><sub>eff</sub> values; however, this is often not accompanied by correspondingly high <i>T</i><sub>H</sub> or <i>T</i><sub>B100</sub> values. Here, we report a four-coordinate dysprosium(III) SMM, [Dy{Me<sub>2</sub>Si(NSi<i>i</i>Pr<sub>3</sub>)<sub>2</sub>}<sub>2</sub>{K(toluene)<sub>2</sub>}]<sub><i>n</i></sub> (<b>1Dy</b>), with charge-dense amide donors but a coordination environment that is between axial and tetrahedral in structure. Nevertheless, <b>1Dy</b> displays open-loop magnetic hysteresis up to 31 K using sweep rates of 22 Oe s<sup>-1</sup>. The coercive field (<i>H</i><sub>C</sub>) is 1.65 T at 1.8 K, and <i>T</i><sub>B100</sub> = 10.4 K. <i>Ab initio</i> calculations show the four-coordinate geometry imparts a strong axial CF as the <sup>6</sup>H<sub>15/2</sub> spin-orbit multiplet is split over 1958 K (1361 cm<sup>-1</sup>). The experimental <i>U</i><sub>eff</sub> (742 K, 516 cm<sup>-1</sup>) is smaller and resides near the energy of the third excited Kramers doublet. <i>Ab initio</i> spin dynamics calculations show that the fitted barrier height at high <i>T</i> (>45 K) is 559 cm<sup>-1</sup>. Non-Kramers ion analogues <b>1Tb</b> and <b>1Ho</b> show waist-restricted hysteresis and short relaxation times at all temperatures. The magnetic properties of <b>1Dy</b> place it highly among monometallic lanthanide SMMs using an alternative design strategy, which is synthetically simple and may be further refined. Hysteresis ; Lanthanide ; Magnetic hysteresis ; Dysprosium ; Magnet ; Coercivity ; Relaxation (psychology) ; Amide Magnetism in coordination complexes ; Organic and Molecular Conductors Research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Ramakant Gavale | Shivangi Tiwari | Rajneesh Misra
Source: Chemistry - A European Journal (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

Chalcogen‐Bridged Metal‐Free Organic Room Temperature Phosphorescence Materials Recent development in the field of organic luminescent materials has gained tremendous attention, particularly due to the materials which exhibit efficient room temperature phosphorescence (RTP). The extensive research in the field has led to variety of metal-free pure organic systems exhibiting excellent performance such as high quantum yield, longer lifetime, and afterglow at ambient conditions. A wide range of strategies were developed to enhance the RTP efficiency, among which the incorporation of chalcogen atoms such as O, S, Se, and Te at bridging position in pure organic system has emerged as a promising strategy. The bridging of the chalcogens atoms not only facilitates the strong spin orbit coupling (SOC) and efficient intersystem crossing (ISC), but also provide more rigid molecular framework to reduce the nonradiative decay pathways and stabilizes the triplet excitons, resulting in RTP with higher quantum yield and longer lifetime. This review focuses on the development of bridged chalcogen-containing pure organic RTP materials with various strategies to achieve more efficient RTP and their applications. In particular, we discuss and compare a broad range of chalcogen containing organic phosphors, highlighting their structural differences and design strategies that affect the phosphorescence under ambient condition. Phosphorescence ; Chalcogen ; Intersystem crossing ; Quantum yield ; Afterglow ; Luminescence Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Perovskite Materials and Applications
Authors: J Fernández | Juan Jose Carrascal | J. Pérez
Source: Journal of Composites Science (article, 2026-01-12)
Field: Materials Science — Materials Chemistry

Modulating Reactivity and Stability of Graphene Quantum Dots with Boron Dopants for Mercury Ion Interaction: A DFT Perspective The objective of this study was to use Density Functional Theory (DFT) calculations to examine how boron doping modulates the electronic properties of graphene quantum dots (GQDs) and their interaction with the Hg2+ ion. Boron doping decreases the HOMO-LUMO gap and increases the GQD’s electrophilic character, facilitating charge transfer to the metal ion. The adsorption energy results were negative, indicating electronic stabilization of the combined systems, without implying thermodynamic favorability, with the GQD@3B_Hg2+ system being the strongest at −349.52 kcal/mol. The analysis of global parameters (chemical descriptors) and the study of non-covalent interactions (NCIs) supported the affinity of Hg2+ for doped surfaces, showing that the presence of a single boron atom contributes to clear attractive interactions. In general, configurations doped with 1 or 2 boron atoms exhibit satisfactory performance, demonstrating that boron doping effectively modulates the reactivity and adsorption properties of GQD for efficient Hg2+ capture. Dopant ; Boron ; Graphene ; Density functional theory ; Doping ; Adsorption ; Quantum dot ; Reactivity (psychology) Carbon and Quantum Dots Applications ; Boron and Carbon Nanomaterials Research ; Graphene research and applications
Authors: Salem Ba Sowid | Dimitri Mercier | Yves Gimbert | François Ribot | Louis Fensterbank
Source: ChemistryEurope (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Insights Into the Exchange of <i>N</i> ‐Heterocyclic Carbene Ligands on Gold Nanoparticles: Necessity of Oxygen Gold nanoparticles (AuNPs) stabilized by N ‐heterocyclic carbenes (NHCs) represent robust alternatives to thiol‐protected counterparts owing to the NHCs’ strong AuC bonds that provide enhanced stability. While NHC‐capped AuNPs with a single type of carbene have been reported many times, strategies to introduce multiple NHC ligands on the same nanoparticle remain unexplored. Here, we investigate NHC‐for‐NHC ligand exchange on AuNPs stabilized either by benzimidazol‐2‐ylidene or by mesoionic triazolylidene scaffolds, employing an in situ generated free carbene route. Prior to ligand exchange, the formation and stability of the studied NHCs from the corresponding azolium salts were examined and characterized by NMR spectroscopy. In situ NMR studies of the exchange reaction showed no evidence of ligand substitution under argon, the conventional atmosphere for free NHC intermediates. Although no exchange was detected by NMR, X‐ray photoelectron spectroscopy (XPS) analysis of the purified AuNPs revealed that ligand substitution had in fact occurred. Further investigation indicated that oxygen plays a key role in promoting the exchange, and that its involvement is also associated with oxidation of the gold core and the formation of NHC‐Au(I) complexes. Taken together, our results highlight the complexity of NHC‐for‐NHC exchange on AuNPs by the free carbene route and point to the need for alternative strategies to achieve controlled ligand substitution. Carbene ; Mesoionic ; Ligand (biochemistry) ; Colloidal gold ; Reactivity (psychology) ; Oxygen ; Nanoparticle N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Alkyne Reactions ; Catalytic Cross-Coupling Reactions
Authors: Wenkang Xu | Zhiyang Yu | Hongxiao Yang | Xiaoyan An | Chao Peng | Guangxing Yang | Hao-Fan Wang | Cao Yonghai | Hongjuan Wang | Hao Yu
Source: Small (article, 2026-02-10)
Field: Materials Science — Materials Chemistry

Engineering Charge Transfer of MXene‐Hybridized Photocatalysts: An In Situ Kelvin Probe Atomic Force Microscopy Study Functioning as nanoscale "conductors", 2D transition metal carbides (MXenes) orchestrate interfacial charge-carrier transport between semiconductors. This capability enables precision-engineered control over photocatalytic processes by regulating charge-carrier separation and migration dynamics. However, existing techniques inadequately resolve photogenerated carrier dynamics, hindering rational MXene photocatalyst design. This study addresses this limitation using in situ nanoscale imaging with Kelvin probe force microscopy (KPFM) on a model TiO<sub>2</sub>@MXenes system. We demonstrate that the charge transfer direction is governed by work function (W<sub>F</sub>) difference, allowing for utilizing MXenes as electron- or hole-accepter by tuning the work function of MXenes. Glycerol treatment increases surface ─OH density, lowering MXene W<sub>F</sub> to 1.31 eV and strengthening hole-extracting electric fields. By doing so, Pt/TiO<sub>2</sub> modified with low-W<sub>F</sub> MXenes, showing 70.7%-91.7% reduction in charge transfer resistance, displayed the electron-hole transport, which vastly outperforms the electron-electron transport mode. This work offers a quantitative design paradigm linking surface terminations to W<sub>F</sub> to carrier transport pathways for developing efficient MXene-based heterojunction photocatalysts. Kelvin probe force microscope ; Work function ; Heterojunction ; Nanoscopic scale ; MXenes ; Work (physics) ; Charge carrier ; In situ ; Photocatalysis MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Nicolaj Kofod | Matthew E. Thornton | Abigail D. Richardson | Charles Smith | Sabina Gurung | Patrick Parkinson | Stephen Faulkner | Sam Hay | Louise S. Natrajan
Source: Angewandte Chemie International Edition (article, 2026-02-12)
Field: Materials Science — Materials Chemistry

Yb <sub>2</sub> ‐Tb Upconversion in a Hetero‐Trimetallic Molecular Lanthanide Complex Photon Upconversion in molecular hetero-metallic lanthanide systems is challenged by the lack of chemical diversity displayed by the lanthanide ions. Here, we report the multi-photon photophysical properties of a series of molecular hetero-trimetallic lanthanide complexes Yb<sub>2</sub>Ln (Ln = Eu<sup>3+</sup>, Gd<sup>3+</sup>, Tb<sup>3+</sup>) assembled from kinetically inert building blocks providing site-specific chemical control regarding introduction of differing lanthanide ions. The hetero-trimetallic complex Yb<sub>2</sub>Tb shows efficient Yb<sub>2</sub> → Tb photon upconversion via cooperative sensitization in both D<sub>2</sub>O and H<sub>2</sub>O. By contrast, Yb<sub>2</sub>Eu does not show Yb<sub>2</sub> → Eu upconversion, while Yb<sub>2</sub>Gd has been used as a spectroscopic blank. We find that the Yb<sub>2</sub> → Tb energy transfer appears to be independent of OH quenching from the solvent. Additionally, we report the intermetallic distances in the complex using density functional theory and molecular dynamics simulations. We find that the Yb<sub>2</sub> → Tb cooperative sensitization upconversion energy transfer remains effective despite relatively long intermetallic distances between donor pairs (13.5-25 Å) and between the Yb donors and the Tb acceptor (11.5-13.5 Å). Lanthanide ; Photon upconversion ; Intermetallic ; Energy transfer ; Quenching (fluorescence) ; Density functional theory ; Acceptor ; Molecule Luminescence Properties of Advanced Materials ; Lanthanide and Transition Metal Complexes ; Luminescence and Fluorescent Materials
Authors: Hawraa Jaber Naser | Maryam Salman Sarbod | Fouad N. Ajeel
Source: International Journal of Research and Innovation in Applied Science (article, 2026-01-06)
Field: Materials Science — Materials Chemistry

Tuning the Electronic and Optical Properties of Graphene Quantum Dots via Cu Dimer Doping: A DFT Study Graphene quantum dots (GQDs) are emerging as promising nanomaterials for next-generation energy devices due to their tunable electronic and optical properties. However, optimizing their band gap and charge transport remains a challenge. In this study, we employ density functional theory (DFT) to investigate the influence of Cu dimer doping on the structural, electronic, and optical characteristics of GQDs. Our results show that Cu₂ doping reduces the band gap significantly from 4.130 eV in pristine GQDs to as low as 1.059 eV enabling enhanced electrical conductivity and extended optical absorption into the infrared region. The Cu₂-2 configuration demonstrates the most favorable electronic delocalization and dipole behavior, highlighting its suitability for optoelectronic and energy-related applications. These modifications improve the material’s potential for use in solar energy harvesting, infrared photodetectors, and energy storage devices. This study demonstrates a viable pathway to engineer low-band-gap, highly conductive GQDs for wearable electronics. Quantum dot ; Density functional theory ; Band gap ; Optical conductivity ; Graphene ; Doping ; Delocalized electron ; Infrared Carbon and Quantum Dots Applications ; Graphene research and applications ; Quantum Dots Synthesis And Properties
Authors: D. M. Ragheb | M. M. Zaki | F. M. Mahgoub | W. A. Sadik | M. E. Mohamed
Source: Scientific Reports (article, 2026-04-11)
Field: Materials Science — Materials Chemistry

Sustainable superhydrophobic coating based on in-situ electrodeposited Ni-Al layered double hydroxide for enhanced corrosion protection of steel The development of durable superhydrophobic coatings for corrosion protection remains a significant challenge due to the weak mechanical and chemical stability of most synthetic surfaces. This work presents a highly stable, eco-friendly superhydrophobic coating fabricated on steel via a facile two-step process. Ni-Al layered double hydroxide (LDH) with a unique Micro-nano morphology was first grown in-situ by a one-pot electrodeposition method, creating a rough hierarchical structure. This was subsequently functionalized with stearic acid, a green low-surface-energy material, to achieve superhydrophobicity. Systematic optimization of the electrodeposition parameters revealed that a 15-minute deposition at 40 mA yielded the optimum coating, which exhibited a water contact angle of 161° and a sliding angle of 3°. Extensive characterization, including SEM, AFM, XRD, and XPS, confirmed the successful formation and structure of the coating. Electrochemical tests in a solution of 0.5 M NaCl displayed that the optimized coating significantly enhanced the corrosion resistance of steel, achieving a protection efficiency of 96.5%. Crucially, the coating exhibited exceptional durability, maintaining its superhydrophobicity after 1100 mm of linear abrasion and demonstrating remarkable chemical stability against corrosive media across a wide pH range from 1 to 13. This study not only provides a novel method for constructing environmentally stable LDH-based coatings but also highlights their significant potential for real-world anti-corrosion applications in demanding environments. Coating ; Corrosion ; Contact angle ; Hydroxide ; Abrasion (mechanical) ; Anti-corrosion ; Stearic acid ; Electrochemistry Layered Double Hydroxides Synthesis and Applications ; Corrosion Behavior and Inhibition ; Surface Modification and Superhydrophobicity
Authors: Pernilla Öberg | Sayad Doobary | Berit Olofsson
Source: Green Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Reactivity under mechanochemical conditions: a new and more sustainable era for hypervalent iodine? This critical review compares reactivity and sustainability of hypervalent iodine reactions under solution-phase vs. solid-phase conditions, representing a possible new era for hypervalent iodine chemistry under mechanochemical conditions. Hypervalent molecule ; Reactivity (psychology) ; Reagent ; Organic synthesis ; Iodine ; Toolbox Oxidative Organic Chemistry Reactions ; Vanadium and Halogenation Chemistry ; Crystallography and molecular interactions
Authors: Gabriel Soares Bento | Pablo Rodríguez-Miguel | Katlin Ivon Barrios Eguiluz | Iara F. Gimenez | Raquel Trujillano
Source: Catalysts (article, 2026-04-02)
Field: Materials Science — Materials Chemistry

Dry-Mill Synthesis of Photocatalysts Based on Layered Double Hydroxides The mechanosynthesis by dry-milling and characterization of layered double hydroxides (LDH) containing Zn2+ in the layer and Cl− as interlayer anion has been investigated. The solids were synthesized by mechanosynthesis, by means of a dry-milling method using a planetary mill. This kind of synthesis is totally ecological as the stoichiometric amounts of reactants have been used to obtain the original solids, so, there was no need for washing or calcination thus avoiding water or atmospheric contamination. To compare results and prove that Cl− is the interlayer anion, a carbonate-LDH has been synthesized by the coprecipitation method. Original solids were calcined at 450 °C to obtain the oxides. Samples were fully characterized and used as catalysts in the paracetamol photodegradation to test the usefulness of these ecologically obtained solids as decontaminants. An assortment of techniques, such as XRD, FT-IR, TG-DTA, and N2 adsorption–desorption isotherms, has been utilized to prove the goodness of the dry-mill method applied. The X-ray diffraction data and the FT-IR and thermal results confirmed that the samples synthesized were hydrotalcites with the Cl− as the interlayer anion. The paracetamol photodegradation tests indicated that the dry milling procedure enhances the reaction. Coprecipitation ; Layered double hydroxides ; Calcination ; Photodegradation ; Mechanosynthesis ; Catalysis ; Stoichiometry ; Hydrotalcite Layered Double Hydroxides Synthesis and Applications ; Fluoride Effects and Removal ; Advanced oxidation water treatment