jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gantulga Norjmaa | Susana Ibáñez | Eduardo Peris | Jean‐Didier Maréchal | Gregori Ujaque
Source: Inorganic Chemistry (article, 2025-11-13)
Field: Chemistry — Organic Chemistry

Guest Binding Mechanism of Polycyclic Aromatic Hydrocarbons by Au(I) Metallo-Tweezers Revealed by Computation Revealing the mechanisms of supramolecular host-guest binding holds crucial elements for exploring the full potential of supramolecular structures and can lead to further designs and optimizations. Here, we present a computational study of how polycyclic aromatic hydrocarbons (PAHs) bind to a tweezer-shaped molecular receptor (Au(I) metallo-tweezers) in organic solvents. First, the structure and dynamics of the gold tweezers in solution are characterized with and without the guest molecule bound in the cavity. Second, the guest-binding process is investigated by means of metadynamics simulations. We found that the calculated binding Gibbs energies are in very good agreement with the experimental results, showing the viability of these approaches in the field. Importantly, the study reveals an unanticipated dynamic process that involves spontaneous rotations of the polyaromatic panels of the host, which modulate the size and shape of the cavity until an effective face-to-face arrangement with the planar guest occurs. Once such an interaction occurs, a complete rotation around the carbon-Au bonds finally locates the planar guest molecule in the core of the cavity. This mechanism highlights the variety of dynamic processes that the rich chemical space of supramolecular chemistry can offer. Supramolecular chemistry ; Metadynamics ; Molecular tweezers ; Molecule ; Planar ; Macromolecule ; Molecular recognition ; Molecular dynamics Supramolecular Chemistry and Complexes ; Surface Chemistry and Catalysis ; Molecular Junctions and Nanostructures
Authors: Tyler Joe Ziehl | Peng Zhang
Source: ChemRxiv (preprint, 2025-06-12)
Field: Materials Science — Surfaces, Coatings and Films

Reliable element-specific d-band analysis of transition metal nanoparticles using X-ray absorption spectroscopy Metallic nanoparticles (NPs) have been extensively studied as improved catalysts due to their unique atomic structures and electronic properties. A reliable strategy to characterize the electronic properties, specifically the d-band structure, of metal NPs is challenging. In this work, we present a general strategy for fitting the X-ray absorption near edge spectroscopy (XANES) spectrum to accurately determine the electronic properties in metal NPs, and deduce d-band parameters such as the d-band width and d-band center position. In conjunction with valence band X-ray photoelectron spectroscopy (VBXPS), our fitting analysis reliably calibrates the XANES spectrum such that effects of instrumental and core-hole broadening are minimized, and the d-band structure can be accurately determined. For a series of palladium (Pd) NPs, we use our XANES fitting analysis approach to characterize the Pd d-band, and identify trends in the electronic properties consistent with prior literature reports. In closing, we propose a mechanism in which the Pd d-band changes due to size, and surface effects based on our element-specific XANES fitting analysis within the framework of the popular Nørskov d-band model of transition metal surfaces. We anticipate that this experimental d-band analysis methodology will be useful for studying structure-property relationships and catalysis on monometallic and multimetallic NPs. Materials science ; X-ray ; Absorption (acoustics) ; Transition metal ; Spectroscopy ; Nanoparticle ; X-ray absorption spectroscopy ; Analytical Chemistry (journal) ; Absorption spectroscopy ; Element (criminal law) ; Optics ; Nanotechnology ; Chemistry ; Physics ; Composite material ; Astronomy ; Chromatography ; Political science Electron and X-Ray Spectroscopy Techniques ; X-ray Spectroscopy and Fluorescence Analysis ; X-ray Diffraction in Crystallography
Authors: M. Chandrasekhar
Source:  (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Thermoluminiscene parameters of Neodymium doped Y2O3 Nanophosphors. Neodymium (Nd³⁺) doped yttrium oxide (Y₂O₃) nanophosphors have emerged as promising materials for various luminescence-based applications, particularly in radiation dosimetry, photonics, and optoelectronic devices. The thermoluminescence (TL) properties of these nanophosphors are of particular interest due to their ability to store and release energy upon thermal stimulation after prior exposure to ionizing radiation. This study provides an in-depth examination of the TL behavior of Y₂O₃:Nd³⁺ nanophosphors, focusing on key parameters such as glow curve characteristics, trap depth energies, frequency factors, and kinetic orders. The glow curves indicates the presence of various trapping levels introduced by Nd³⁺ doping. Using peak shape and deconvolution methods, detailed kinetic parameters are extracted to reveal the underlying recombination processes. The study also compares the TL performance of Nd³⁺-doped Y₂O₃ with that of other rare-earth doped analogs such as Eu³⁺ and Tb³⁺ to establish the unique advantages of neodymium in enhancing trap depth and luminescence efficiency. Potential applications in low-dose radiation detection, UV dosimetry, and persistent luminescence are discussed in the context of the observed TL characteristics. This review aims to provide a consolidated understanding of the structure-property relationships in Y₂O₃:Nd³⁺ nanophosphors and to guide future developments in designing tailored materials for advanced TL-based applications Neodymium ; Doping ; Materials science ; Optoelectronics ; Optics ; Physics ; Laser Carbon Nanotubes in Composites ; Fullerene Chemistry and Applications ; Advanced Chemical Physics Studies
Authors: J. Nepomuk Korber | Alois Fürstner
Source: ChemistryEurope (article, 2025-09-03)
Field: Materials Science — Materials Chemistry

Cyclization of Citronellal to Isopulegol Catalyzed by Temperature‐Stable Aluminum Complexes with Tripodal Tris(silanolate) Ligands (−)‐Isopulegol is a key intermediate in the industrial routes to (−)‐menthol. New aluminum catalysts are now presented for the diastereoselective transformation of citronellal to isopulegol, which carry tridentate tris(silanolate) ligands connected by a central arene ring. Such ligands are readily available on a multigram scale; the derived complexes can be regarded as soluble molecular proxies for Lewis‐acidic aluminum sites on a silica surface with the additional advantage of being tunable. Thus, proper choice of the substituents on the silicon linkers allows an appropriate binding site to be crafted in order to confer high chemo‐ and diastereoselectivity onto the carbonyl‐ene type cyclization reaction without compromising reactivity. Moreover, the chelate structure together with a certain rigidity of the ligand backbone imparts excellent stability onto the complexes even at 100 °C under reaction conditions; this makes the separation of product and catalyst by distillation possible as illustrated by a cycling experiment in which no loss of activity or selectivity was noticed over five runs. This thermal and chemical robustness, in combination with a stable performance, distinguishes the new complexes from the standard catalysts described in the literature carrying monodentate phenolate or silanolate ligands. Citronellal ; Tris ; Catalysis ; Chemistry ; Organic chemistry ; Aluminium ; Polymer chemistry ; Biochemistry Mesoporous Materials and Catalysis ; Chemical Synthesis and Reactions ; Synthetic Organic Chemistry Methods
Authors: Kopp, Richard O. | Rigo, Massimo | Groth, Lucie J. | Coles, Nathan T. | Neale, Samuel E. | Frank, Samantha | Ernst, Moritz J. | Weber, Manuela | Müller, Christian
Source: Refubium (Universitätsbibliothek der Freien Universität Berlin) (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Dynamic activation of alcohols by an electrophilic phosphinine A bis(trifluoromethyl)-substituted phosphinine undergoes reversible oxidative addition of primary and secondary alcohols at the low-coordinate phosphorus( iii ) atom. This unprecedented reactivity contrasts the general inertness of uncoordinated phosphinines toward protic substrates and provides a rare example of reversible alcohol activation mediated by a main-group element compound. DFT calculations suggest that a hydrogen-bonded methanol network enables the transformation, offering a new concept for dynamic E–H bond activation by electrophilic, aromatic phosphorus heterocycles. Reactivity (psychology) ; Alcohol ; Electrophile ; Methanol ; Oxidative phosphorylation ; Catalysis ; Primary alcohol Organophosphorus compounds synthesis ; Synthesis and characterization of novel inorganic/organometallic compounds ; Asymmetric Hydrogenation and Catalysis
Authors: Bharti Singh | Tao He | Michael J. Zaworotko
Source: CrystEngComm (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Crystal engineering of nickel( <scp>ii</scp> ) coordination networks sustained by aliphatic dicarboxylate linker ligands Aliphatic dicarboxylate linker ligands are relatively understudied in the field of coordination networks (CNs) compared to their aromatic counterparts. Herein, we report the synthesis and characterisation of three nickel(ii) CNs comprised of mixed ditopic linkers, a linear ditopic imidazolyl ligand and three aliphatic dicarboxylates: [Ni(glu)(bimbz)], <b>sql-glu-Ni</b>, [Ni(adi)(bimbz)(H<sub>2</sub>O)<sub>2</sub>], <b>sql-adi-Ni</b>, and [Ni(muc)(bimbz)(H<sub>2</sub>O)]·H<sub>2</sub>O, <b>dia-muc-Ni</b> (bimbz = 1,4-bis-(1<i>H</i>-imidazol-1-yl)benzene, glu = glutaric acid, adi = adipic acid, muc = <i>trans</i>, <i>trans</i>-muconic acid). Single crystal X-ray diffraction studies reveal that this family of CNs is comprised from nickel-based octahedral 4-connected nodes linked through nickel-carboxylate and nickel-imidazole coordination bonds. The resulting structures can be described as non-interpenetrated square lattice, <b>sql</b>, (<b>sql-glu-Ni</b> and <b>sql-adi-Ni</b>) or 5-fold interpenetrated diamondoid, <b>dia</b>, (<b>dia-muc-Ni</b>) topology networks. A Cambridge Structural Database (CSD) mining study was conducted to evaluate the effect of node composition and structure on topology in 222 archived CNs of general formula [MLL'], [MLL'(H<sub>2</sub>O)], [MLL'(H<sub>2</sub>O)<sub>2</sub>], [M<sub>2</sub>L<sub>2</sub>L'] (= "pillared paddlewheel") and (= "double-walled nets") where L = aliphatic dicarboxylate linker and L' = linear ditopic N-donor linker. In terms of prevalence, <b>sql</b>, <b>sql</b>, <b>neb</b>, <b>rob</b> and <b>pcu</b>, respectively, were found to be the most common topologies for each of these compositions. These statistics suggest that aliphatic dicarboxylate linkers can have a profound and consistent effect on the resulting topology for certain node compositions. This is especially the case for "pillared paddlewheel" nets, which favour <b>rob</b> topology over the <b>pcu</b> or "DMOF" topology that dominates for rigid linkers. Linker ; Topology (electrical circuits) ; Octahedron ; Ligand (biochemistry) ; Crystal structure ; Network topology ; Crystal engineering ; Adipic acid Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes
Authors: Jeong Heon Lee | Younghun Kim | Gyurang Kim | Woo‐Dong Jang
Source: Chemistry - A European Journal (article, 2025-02-06)
Field: Materials Science — Materials Chemistry

Synthesis of Porphyrin Derivatives Bearing Six Carboxylic Acids for the Formation of Three‐Dimensional Hydrogen‐Bonded Network Structures we synthesized a series of porphyrin derivatives with six carboxylic acid groups to explore their potential in forming hydrogen-bonded networks (YSHs). By systematically varying the position and structure of these carboxylic acid groups, we observed distinct types of hydrogen-bonded frameworks, including two- and three-dimensional networks. Using single-crystal X-ray crystallography, we confirmed that these derivatives form YSHs with unique structural properties influenced by carboxylic acid positioning and π-π interactions. The 1<sub>Zn</sub> derivative forms a robust 3D hydrogen-bonded network stabilized by π-π stacking interactions, while the 2<sub>Ni</sub> derivative, with no such stacking, exhibits reduced stability and collapses upon solvent removal. Structural variations like the terphenylene and biphenyl linkers in 3<sub>Zn</sub> and 4<sub>Zn</sub> lead to flexible frameworks, while the 5<sub>Zn</sub> dimer forms two distinct structures depending on the solvent environment. Our findings reveal that careful control over carboxylic acid orientation and linker structure enables the design of diverse hydrogen-bonded networks with tunable stability and dimensionality. These insights advance our understanding of supramolecular assembly principles in porphyrin-based materials and offer new pathways for developing high-performance frameworks for applications in catalysis, sensing, and materials science. Porphyrin ; Carboxylic acid ; Stacking ; Supramolecular chemistry ; Hydrogen bond ; Linker ; Materials science ; Crystal engineering ; Dimer ; Catalysis ; Chemistry ; Crystal structure ; Crystallography ; Molecule ; Organic chemistry ; Polymer chemistry ; Computer science Porphyrin and Phthalocyanine Chemistry ; Covalent Organic Framework Applications ; Surface Chemistry and Catalysis
Authors: Giovanni Borsoi | João L. Parracha | Jéssica Deise Bersch | Ana R. García | Amélia Dionísio | Paulina Faria | Rosário Veiga | Inês Flores‐Colen
Source: Energies (article, 2025-09-20)
Field: Chemistry — Spectroscopy

Long-Term Performance of Thermal Insulating Composite Systems Based on Water Resistance and Surface Multifunctionality External Thermal Insulation Composite Systems (ETICSs) are increasingly applied in both new construction and energy retrofitting, where long-term durability under environmental exposure is critical to preserving thermal efficiency. Moisture ingress represents a key degradation factor, reducing insulation performance and undermining energy savings promoted by the ETICS. The effectiveness of these systems is strongly influenced by surface protection, which also reflects aesthetic and biological resistance. This study investigates the influence of three commercial protective surface coatings, characterized by hydrophobicity, photocatalytic activity, and resistance to biological growth, on ETICS finishes based on acrylic, natural hydraulic lime (NHL), and silicate binders. An artificial aging protocol was employed to evaluate coating stability and compatibility with the finishing layers. Results show that acrylic-based finishes provided superior durability and protection, while coatings on NHL and silicate substrates exhibited lower performance. Notably, a TiO2 enriched photocatalytic coating, despite improved self-cleaning potential, demonstrated the least durability. The findings highlight that optimal ETICS protection requires coatings that combine low water absorption, effective drying, and biological resistance, thereby ensuring sustained thermal and energy performance over time. Durability ; Coating ; Composite number ; Thermal insulation ; Thermal stability ; Moisture ; Thermal resistance ; Thermal ; Photocatalysis Aerogels and thermal insulation ; Surface Modification and Superhydrophobicity ; Building materials and conservation
Authors: Daniel C. Hayes | Omair Z Choudhry | Shubhanshu Agarwal | Kiruba Catherine Vincent | Huamã Belmonte | Rakesh Agrawal
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Solution-phase synthesis and characterization of alkaline earth polysulfides as colloidal nanocrystals Solution-chemistry fabrication of semiconductor materials is an attractive synthesis method that allows for easy post-synthesis use in various applications. In this work, we investigate the solution-phase synthesis of a lesser-studied class of semiconductor materials, the binary sulfides of alkaline-earth (AE) metals and their potential for forming polysulfides. Studies have shown that metal polysulfides are widely applied as cathode materials in metal-sulfur batteries and isolated metal polysulfides outside of sulfur-containing solutions are quite rare. Other studies have shown that this material system has the potential to be a wide-bandgap semiconductor or superconducting electride and can also be used as an AES <sub><i>n</i></sub> precursor to access certain AE-M-S ternary materials. We show that the synthesis of Ba and Sr polysulfides is strongly correlated to the reaction temperature and that the length of the S <sub><i>n</i></sub> <sup>2-</sup> oligomer chain is the dependent variable. To the best of our knowledge, we also report the synthesis of a previously unreported polymorph of SrS<sub>2</sub>. With bandgaps estimated <i>via</i> UV-vis spectroscopy, spanning the upper energy range of the visible spectrum (2.4-3.0 eV), the AE polysulfides have potential for semiconducting applications, such as displays, transparent conducting oxides, or tandem photovoltaics, among others. Paired with their high crystal abundance and relatively low toxicity, these materials make good candidates for future studies as wide-bandgap semiconductors. Characterization (materials science) ; Ternary operation ; Semiconductor ; Metal ; Nanocrystal ; Alkaline earth metal ; Fabrication ; Tandem Thermal and Kinetic Analysis ; Pigment Synthesis and Properties ; Material Properties and Applications
Authors: Stanisław Frąckowiak | Joanna Ludwiczak | Raluca Nicoleta Darie-Niță | Agnieszka Trusz
Source: Journal of Applied Polymer Science (article, 2025-11-11)
Field: Materials Science — Polymers and Plastics

Development and Characterization of Sustainable Mater‐Bi‐Based Hybrid Biocomposites Containing Multi‐Walled Carbon Nanotubes and Organically Modified Montmorillonite ABSTRACT The objective of this study was to develop and investigate hybrid biodegradable composites for applications in the packaging sector. Composites containing different volumes of multi‐walled carbon nanotubes (MWCNT) and organically modified montmorillonite (MMT) were prepared. For the matrix, a commercially available plastic Mater‐Bi EF51L (MB) was selected. The study is concentrated on the mechanical, morphological, thermal, electrical and processing properties of Mater‐Bi‐based hybrid composites; furthermore the biodegradation and gas and water vapor permeability were also investigated. Water vapor transmission rate was the most reduced from 30.65 (matrix) to 19.125 (MB + 3% MWCNT) [g/(m 2 24 h)]. Composites were prepared via melt mixing. The electrical resistivity was decreased by eight orders of magnitude (for the MWCNT composite). Young's modulus increased from 224.92 to 275.33 and 445.85 MPa, while the elongation at break was decreased to 333.25% and 263.24% for MWCNT and MMT respectively. The complex viscosity of the unmodified MB increased from 81.1 to 103, and to 93 Pa s by the addition of 6% MMT and 6% MWCNT respectively; in the case of hybrid fillers maximum viscosity increase was observed for MB + 1.5% MWCNT+4.5% MMT composite of 160 Pa s. The findings emphasize the influence of the hybrid reinforcement in improving the composites' properties. Montmorillonite ; Carbon nanotube ; Composite number ; Electrical resistivity and conductivity ; Biodegradation ; Viscosity ; Elongation ; Dynamic mechanical analysis ; Carbon black Natural Fiber Reinforced Composites ; Carbon Nanotubes in Composites ; Polymer Nanocomposite Synthesis and Irradiation
Authors: G. J. Ibeh | Jabir Adamu Tahir | Alhassan Shuaibu
Source: Science World Journal (article, 2025-12-14)
Field: Materials Science — Materials Chemistry

Theoretical study on structural and mechanical properties of single lanthanum and samarium atoms doped NbX&lt;sub&gt;2&lt;/sub&gt; (X= S,Se) monolayer Pure NbX2 (X=S, Se) exhibits remarkable mechanical and electronic properties; many electromechanical applications may come from chemically doping it with heteroatoms. The goal is to tune the atomic lattice and, in turn, modulate the structural properties of NbX2 (X=S, Se) – that may also affect the mechanical responses of the NbX2 (X=S, Se) monolayer. Particularly essential for both practical applications and fundamental interests is to characterize the effect of chemical doping on the mechanical properties of NbX2 (X=S, Se). Here we report NbX2 (X=S, Se) can maintain a large fraction of its pure strength and stiffness after substituting RE (La and Sm) for Nb atoms. Counter-intuitively, RE doping can ameliorate the brittle nature of the original lattice by deflecting the cracks and enabling damage-tolerant behaviors. We further offer a direct mapping between the Raman spectra and the measured mechanical performances that can show the relationship between doping structure and mechanical properties of NbX2 (X=S, Se) . This work offers important implications for the rational design of NbX2 (X=S, Se) -based systems that require chemical modifications and also utilize the mechanics of NbX2 (X=S, Se). Doping ; Lanthanum ; Samarium ; Raman spectroscopy ; Monolayer ; Lattice (music) ; Brittleness ; Stiffness 2D Materials and Applications ; MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research
Authors: Jarrod R. Thomas | Marcus J. Giansiracusa | Jonathan T. Mifsud | Richard A. Mole | Scott A. Sulway
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A rare case of a zero-field single-ion magnet in a cerium( <scp>iii</scp> ) pseudo-icosahedral complex The synthesis and structural characterisation of [Ln(Tp<sup>2-Fu</sup>)<sub>2</sub>]I (1-Ln; Ln = La, Ce, Pr, Nd) (Tp<sup>2-Fu</sup> = hydrotris(3-(2'-furyl)-pyrazol-1-yl)borate) have been reported as an isomorphous series adopting pseudo-icosahedral ligand field geometries. Continuous shape measurement (CShM) analyses on the crystal field environments of 1-Ln show the smallest values yet reported for complexes employing two hexadentate ligands (<i>e.g. bis</i>-scorpionate environments), with the smallest belonging to 1-La. Single-ion magnetism for 1-Ce, 1-Pr and 1-Nd was probed with ac magnetic susceptibility studies revealing slow magnetic relaxation for 1-Nd in applied magnetic fields and in zero-applied field for 1-Ce, which is a rare observation for Ce(III)-based single-ion magnets. The energy barrier to magnetic relaxation for 1-Ce was experimentally determined to be <i>U</i><sub>eff</sub> = 30(5) cm<sup>-1</sup>, which is comparable to that of other cerium-based single-molecule magnets in the literature, where these systems stablise the <i>m</i><sub><i>J</i></sub> = ±5/2 state and possess large energy gaps between the ground and first excited state that do not agree with the experimentally determined barrier. Icosahedral symmetry ; Cerium ; Magnet ; Ion ; Zero (linguistics) ; Materials science ; Field (mathematics) ; Crystallography ; Chemical physics ; Condensed matter physics ; Chemistry ; Physics ; Inorganic chemistry ; Mathematics ; Quantum mechanics ; Pure mathematics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications