jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marvin Treger | Oliver Stölting | Peter Behrens | Andreas Schneider
Source: Journal of Inorganic and Organometallic Polymers and Materials (article, 2025-08-21)
Field: Chemistry — Inorganic Chemistry

Calculation of the Refractive Index of Metal-Organic Frameworks Using Empirical Electronic Polarizabilities Abstract The prediction of optical properties from the chemical composition is of great value in developing new materials for optical applications. In this study, an approach for the calculation of the refractive index (RI) of hybrid materials from empirical polarizabilities is presented. Metal–organic frameworks (MOFs) are a prominent class of hybrid inorganic–organic materials with a modular design. This allows the fine-tuning of their optical properties. For the calculation of the RI of hybrid materials like MOFs using empirical electronic polarizabilities, a fragmentation is required. In this process, the MOF is split into its modular components, the linkers and the inorganic building units (IBUs). The electronic polarizabilities of the linkers are calculated using refractivities obtained from organic compounds. To calculate the electronic polarizabilities of the IBUs, the electronic polarizabilities of ions derived from minerals are used. With a combination of these values the MOF’s RI is calculated. Therefore, the Anderson-Eggleton equation is used with an optimized c parameter. This approach was applied to a set of 19 MOFs including Zr-based MOFs and zeolitic imidazolate frameworks (ZIFs). In a first step, the calculated polarizability values of the modular components were compared to theoretical polarizability values obtained from density functional theory (DFT) calculations. In addition, the predicted RI values are validated using HSE06 hybrid DFT calculations and available high quality experimental data. The examination of the MOF set highlighted the use of empirical electronic polarizabilities as a facile approach allowing quantitative predictions of the RI with a mean deviation from the periodic DFT calculations of 1.60%. Graphical Abstract Refractive index ; Index (typography) ; Materials science ; Metal ; Environmental chemistry ; Computational chemistry ; Chemistry ; Optoelectronics ; Computer science ; Metallurgy ; World Wide Web Metal-Organic Frameworks: Synthesis and Applications ; Remote-Sensing Image Classification ; Molecular Sensors and Ion Detection
Authors: M. Arshad Farhan | Lubna Rasheed | Mariyam Miskeen | Qurrat Ul Ain | Muhammad Yousuf | Muhammad Nadeem
Source: Synthetic Metals (article, 2025-10-10)
Field: Materials Science — Polymers and Plastics

Engineering polyaniline's structural order and electrical properties through nanocrystalline NiCo2O4 doping Amorphous solid ; Dopant ; Dielectric ; Nanocrystalline material ; Doping ; Raman spectroscopy ; Ceramic ; Nanocomposite Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: Saptarshi Ghosh Dastider | Krishna Kanta Haldar | Krishnakanta Mondal
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Deciphering the impact of Zn-incorporation on M–NC (M = Fe, Co, Ni, Cu) type catalysts for enhanced HER and OER performance The catalytic activity is mainly controlled by the local environment of the active site, where the chemical reaction occurs. Through selective inter-mixing of different elements, it is possible to fine-tune the electronic and geometric properties of the active site with precision leading to significant enhancement of both catalytic activity and selectivity. This research work focuses on modeling efficient catalysts for electrocatalytic oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) based on bimetallic MNC type materials. Introducing zinc into single-atom catalysts like Fe-N-C, Co-N-C, Ni-N-C, and Cu-N-C allows us to develop dual-atom MNC catalysts. The HER and OER activities of M-Zn-N-C type catalysts show that zinc significantly improves catalytic performance. A comprehensive orbital interaction analysis of Zn-containing and Zn-free MNC catalysts reveals that the incorporation of zinc has a profound impact on the electronic structure of the transition metals at the active site. Specifically, zinc activates the low-lying d<sub><i>x</i><sup>2</sup>-<i>y</i><sup>2</sup></sub> and d<sub><i>z</i><sup>2</sup></sub> orbitals of the transition metals, positioning them near the valence band maximum (VBM) enhances their interaction with the p<sub><i>z</i></sub> orbitals of oxygen in adsorbed species, leading to a significant reduction in overpotential values for the oxygen evolution reaction (OER). In the case of the hydrogen evolution reaction (HER), zinc incorporation modifies the interaction between the d<sub><i>z</i><sup>2</sup></sub> orbital of the transition metals and the s-orbital of hydrogen. This modification reduces the in-phase overlap, optimizing the interaction and resulting in a lower reaction barrier. This detailed analysis provides insight into the mechanisms by which zinc incorporation enhances the catalytic activity of MNC catalysts for both OER and HER. Therefore, our findings explain the intrinsic reaction mechanism of MNC catalysts and provide insights into designing dual-atom catalysts for electrochemical applications. Catalysis ; Chemistry ; Chemical engineering ; Materials science ; Biochemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Electrocatalysts for Energy Conversion
Authors: Rubie Mavelil-Sam | Elizabeth Mariya Ouseph | Hanna J. Maria | Miran Mozetič | Gregor Primc | Janez Kovač | Aneesa Padinjakkara | Katia Alexander | Mohan V. Jacob | Sabu Thomas
Source: ACS Applied Polymer Materials (article, 2025-04-14)
Field: Materials Science — Biomaterials

Synergistic Modification of Carrageenan Films with Plasticizers and Cross-Linker: A Promising Approach to Tunable Functionalities Multifunctional biobased films with improved physicomechanical properties were fabricated by incorporating glycerol (G), sorbitol (S), and potassium chloride (KCl) into a cost-effective kappa-carrageenan matrix. Both the plasticizers and the cross-linking agent were mixed with the polymer matrix to form uniform, smooth, and transparent high-quality films of thickness 0.060 mm. Key properties of these films could be fine-tuned by varying concentrations of glycerol and sorbitol, and were further enhanced by the addition of KCl. Of the materials tested, glycerol-containing films, with and without added KCl, exhibited optimum mechanical and water interactive properties for biomedical applications, especially for wound healing. Meanwhile, films incorporated with sorbitol and KCl exhibited superior tensile properties and the lowest hydrophilicity, an ideal combination for food packaging applications. In the case of uncross-linked sorbitol-containing films, a phase transition was observed at higher temperatures, leading to the formation of an immiscible phase that led to two distinct tan δ peaks due to the polymer chain mobility and their relaxation behavior. These results suggest that the highly versatile nature of carrageenan films can be effectively optimized by incorporating appropriate and readily available plasticizers and cross-linkers to suit a wide range of real-life applications, providing an attractive alternative to the currently used non-eco-friendly materials. Plasticizer ; Carrageenan ; Linker ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Computer science ; Composite material ; Engineering ; Food science Nanocomposite Films for Food Packaging ; Polymer composites and self-healing ; biodegradable polymer synthesis and properties
Authors: Xingyu Wang | Tuanwei Li | Xiaohu Yang | Xing-Yu Yang | Zhiwei Ma | Xiangyu Wu | Yejun Zhang | Guangcun Chen | Jiang Jiang | Chunyan Li
Source: Chemical Communications (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Designing small organic molecular NIR-II fluorophores by ring strain modulation Developing small molecular organic fluorophores in the second near-infrared window (NIR-II, 1000-1700 nm) with excellent photophysical properties is an ongoing pursuit for <i>in vivo</i> bioimaging and biosensing. Herein, we report a strategy to modulate the optical properties of xanthene-based fluorophores by manipulating their ring strain through fine-tuning the ring size, which strongly influences the rigidity and planarity of the conjugated structure, thereby impacting their optical characteristics. Additionally, the ring strain imparts varying responsiveness to the fluorophores by affecting the p<i>K</i><sub>cycl</sub> values through spirocyclization. Ring (chemistry) ; Strain (injury) ; Modulation (music) ; Materials science ; Ring strain ; Chemistry ; Nanotechnology ; Physics ; Organic chemistry ; Anatomy Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors ; Conducting polymers and applications
Authors: Yangke Long | Guicong Xiao | Jian Dai | Yanyun Chen | Huayue Zhu | Dan Peng | Huosheng Li
Source: Journal of Colloid and Interface Science (article, 2025-01-09)
Field: Chemistry — Organic Chemistry

Efficacy and durability of cobalt sulfide nanoparticles and axial sulfur-coordinated cobalt single-atom composite sites in hydrogenative nitroaromatics decontamination Catalysis ; Cobalt ; Sulfur ; Nanoparticle ; Sulfide ; Cobalt sulfide ; Dissolution ; Chemistry ; Materials science ; Inorganic chemistry ; Photochemistry ; Combinatorial chemistry ; Nanotechnology ; Organic chemistry ; Physical chemistry Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Gangtae Jin
Source: Nanomaterials (article, 2025-04-04)
Field: Materials Science — Polymers and Plastics

Controlled Vapor-Phase Synthesis of VSe2 via Selenium-Driven Gradual Transformation of Single-Crystalline V2O5 Nanosheets We report a gas-phase precursor modulation strategy for the controlled synthesis of 1T-phase vanadium diselenide (VSe<sub>2</sub>) from vanadium pentoxide (V<sub>2</sub>O<sub>5</sub>) nanosheets by systematically adjusting the vapor pressure of selenium. By controlling the selenium vapor pressure, selenium-free vapor transport of vanadium dioxide led to the spontaneous oxidation and formation of tens-of-micrometer-sized rectangular V<sub>2</sub>O<sub>5</sub> crystals, while moderate selenium introduction produced intermediate oxygen-rich phases with trapezoidal crystal facets, and a highly selenium-rich environment yielded trigonal VSe<sub>2</sub> crystals. Raman scattering measurements confirmed the stepwise transformation from V<sub>2</sub>O<sub>5</sub> to VSe<sub>2</sub>, and atomic force microscopy revealed well-defined layered morphologies and distinct conformation within an atomically thin regime. Additionally, high-resolution transmission electron microscopy validated the orthorhombic and trigonal crystal structures of V<sub>2</sub>O<sub>5</sub> and VSe<sub>2</sub>, respectively. This work demonstrates the versatility of fine-tuned vapor-phase growth conditions in vanadium-based layered compounds, providing useful platforms to optimize structural composition with atomic precision. Vanadium ; Selenium ; Pentoxide ; Diselenide ; Materials science ; Orthorhombic crystal system ; Transmission electron microscopy ; Raman spectroscopy ; Crystal (programming language) ; Phase (matter) ; Chemical vapor deposition ; Crystallography ; Chemical engineering ; Nanotechnology ; Analytical Chemistry (journal) ; Crystal structure ; Chemistry ; Optics ; Metallurgy ; Organic chemistry Transition Metal Oxide Nanomaterials ; 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Shakiba Samsami | Majed Amini | Seyed Mohammad Amin Ojagh | Estatira Amirieh | Ayako Takagi | Theo G. M. van de Ven | Mohammad Arjmand | Orlando J. Rojas | Kam Chiu Tam | Milad Kamkar
Source: Langmuir (article, 2025-02-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nano- and Microscale Design of Electrically Conductive Bacterial Cellulose/PEDOT Cryogels for Electromagnetic Interference Shielding Exploiting conductive biobased polymer nanocomposites for electromagnetic interference (EMI) shielding is a rapidly evolving research area. In this study, we systematically fine-tune the nano- and microstructural features of bacterial cellulose (BC) modified with poly(3,4-ethylenedioxythiophene) (PEDOT) for EMI shielding applications. First, to investigate the effect of nanostructure, PEDOT is incorporated into the BC matrix using two methods: chemical vapor polymerization (CVP) and <i>in situ</i> polymerization. The CVP method produces more uniform and denser BC-PEDOT nanocomposites, resulting in cryogels with higher electrical conductivity and total EMI shielding effectiveness (SE<sub>T</sub>) (52 ± 2 S/m, 37 dB) compared to those of the <i>in situ</i> polymerized BC-PEDOT cryogels (7 ± 1.5 S/m, 27 dB). The cryogels' microstructure is then adjusted to control the EMI shielding mechanisms by applying different drying methods: freeze-drying, air-drying, and hybrid freeze- and air-drying. Our results indicate that the more energy-efficient air-drying method enhances the reflection-dominant EMI shielding mechanism, with a slight increase in total shielding effectiveness. The drying conditions also affect the final mechanical properties of the samples. Overall, this study demonstrates that BC-PEDOT nanocomposites are excellent candidates for EMI shielding applications. PEDOT:PSS ; Microscale chemistry ; Electromagnetic shielding ; Electrically conductive ; Bacterial cellulose ; Electrical conductor ; Nano- ; Materials science ; Electromagnetic interference ; Conductive polymer ; Cellulose ; Composite material ; Nanotechnology ; Chemical engineering ; Polymer ; Electrical engineering ; Engineering Electromagnetic wave absorption materials ; Advanced Cellulose Research Studies ; Advanced Antenna and Metasurface Technologies
Authors: Oleksii O. Demidov | Ludmila V. Chepeleva | Svitlana V. Shishkina | Eugene S. Gladkov | Alexander Kyrychenko | Rostyslav P. Linnik | Alexander D. Roshal
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Influence of C3′- and C4′-substitutions on fluorescence, crystal packing, and physicochemical properties of flavonol Natural flavonols exhibit a wide range of pharmacological activities and possess unique dual ESIPT (Excited-State Intramolecular Proton Transfer) fluorescence, making them sensitive to microenvironments. This sensitivity allows for the detection of metal ions, anions, small ligands, and biomacromolecules. However, the diversity in their structure, including the number and position of hydroxyl groups and potential chemical modifications, complicates the relationship between structure and fluorescence, posing challenges for their practical use as fluorescent probes. In this study, we focus on fine-tuning the ESIPT fluorescence, crystal packing, physicochemical properties, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics of a series of flavonols. We achieve this by introducing hydroxy, methoxy and benzyl groups at the C3' and C4' positions of the 2-phenyl side ring. The photophysical properties of the synthesized flavonols were systematically examined by UV-vis and fluorescence measurements in terms of their structure-property relationship. Our findings indicate that the nature and position of the substituent groups in flavonols can significantly influence their crystal packing in the solid state, tuning contributions of intra- and intermolecular hydrogen bonding and the ESIPT behavior. Lastly, through fluorescence titration and molecular docking calculations, we explored how the introduction of a bulky benzyl moiety and its alteration between C3' and C4' positions can influence the binding interactions of flavonols with β-glucosidases. We believe our findings shed light on the structure-fluorescence relationship in flavonols and open up new opportunities for the design of innovative flavonol-based probes. Flavonols ; Moiety ; Intramolecular force ; Substituent ; Fluorescence ; Hydrogen bond ; Intermolecular force Analytical Chemistry and Chromatography ; Free Radicals and Antioxidants ; Photochemistry and Electron Transfer Studies
Authors: Arturo Blanco‐Gómez | Liliana Barravecchia | Erica Scarel | Rita De Zorzi | Laura Colomina‐Alfaro | Antonella Bandiera | Slavko Kralj | Alejandro J. Vila | Davide Porrelli | Carlos Peinador | Marcos D. García | Silvia Marchesan
Source: ChemRxiv (preprint, 2025-07-22)
Field: Materials Science — Biomaterials

Dual pH-Responsive Pseudopeptide: Hydrogelation and Self-Assembly into Single- and Multi-Walled Nanotubes. The heterochiral triphenylalanine sequence L-Phe-D-Phe-L-Phe (FfF) with an ionizable C-terminus (pKa1 = 3.3) is N-capped with the so-called "vermellogen" motif (VH2+, pKa2 = 9) to provide a pseudopeptide hydrogelator (V-FfFH2·2Cl). This work details how the pH-responsiveness is then transferred from the molecular to the nanoscale, and all the way up to the macroscale through self-assembly. In particular, the protonation of the vermellogen moiety is responsible for hydrogelation, while that of the peptide fine-tunes the matrix nanostructure and viscoelastic properties. Hence, whilst V-FfFH22+/V-FfFH+ form hydrogels in the broad 1 to 6 pH range, the material can be reversibly disassembled from pH 7 onwards upon formation of the zwitterionic V-FfF with overall neutral charge. Electron microscopy investigations enabled the correlation of varying viscoelastic properties with the nanostructure of the hydrogel matrices. Self-assembly of V-FfFH2·2Cl undergoes a peculiar evolution from nanofibers to nanotubes as regards its nanostructuration. This process depends on the degree of C-terminal deprotonation, notably with the gradual increase in the internal diameter of the resulting nanotubes as the deprotonation progresses to completion. State-of-the-art characterization techniques confirmed that the nanostructured gels are predominantly comprised of parallel β-sheets as primary self-assembling motifs, arranging VH2+ units in a clockwise helical pattern, which minimizes electrostatic repulsions. The evolution from nanofibers to nanotubes appears to be driven by a long-range hydrogen bonding interaction, involving the hydrazone group and the deprotonated C-terminus of adjacent β-sheets. The potential biomedical application of V-FfFH·2Cl is evaluated in the proof-of-concept controlled release of the model drug 5-fluoruracil (5-FU), showing an appropriate kinetic profile and high cytocompatibility on fibroblast cells. Dual (grammatical number) ; Self-assembly ; Nanotechnology ; Materials science ; Chemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis
Authors: Ottavio Bedocchi | Jan Polena | Jana Okoroncekova | Petr Slavíček | Petr Klán
Source: ChemRxiv (preprint, 2025-05-05)
Field: Chemistry — Organic Chemistry

Engineering the Photophysics of Cyanines by Chain C1´ Substituents Cyanine dyes are widely used in bioimaging, sensing, optoelectronic, or even medicinal applications due to their tunable photophysical properties. However, controlling their electronic structures and photophysical properties remains a challenge. Here we report a novel synthetic route to pentamethine and heptamethine cyanines bearing C1´ chain substituents that allow unprecedented control of their electronic and photophysical properties. By varying the terminal heterocycle (symmetric or asymmetric cyanines) and introducing various substituents at the 1´-position, such as methyl, n-propyl, i-propyl, t-butyl, and cyano groups, we investigated the role of symmetry breaking and its impact on bond length alternation (BLA) and out-of-plane rotation (OPR). Our analysis shows that OPR, coupled with BLA, suppresses or hypsochromically shifts the first absorption band, thereby significantly altering the absorption properties of the studied dyes. This effect is particularly pronounced in structures with different heterocyclic end groups and bulky substituents at the 1´-position, which induce strong electronic and geometric distortions. Through quantum chemical calculations and spectroscopic analyses, we demonstrate how these modifications can be utilized to fine-tune their absorption and emission properties, paving the way for their further customization. Our study not only presents the synthesis of previously unex-plored novel basic cyanine derivatives, but additionally offers a versatile approach to tailor their photophysics through targeted structural modifications at the 1´-position. Chemistry ; Chain (unit) ; Photochemistry ; Physics Organic Chemistry Cycloaddition Reactions ; Porphyrin and Phthalocyanine Chemistry
Authors: Yongqiang Ji | Donglin Jia | Fan Xu | Zhengwei﻿ Li﻿ | Lin Zhang | Le Li | Hengwei Qiu
Source: Chinese Chemical Letters (article, 2025-11-04)
Field: Materials Science — Materials Chemistry

Rise of colloidal silver bismuth sulfide nanocrystals solar cells Nanocrystal ; Lead sulfide ; Fabrication ; Energy conversion efficiency ; Solar cell ; Bismuth ; Quantum dot Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Anil Kumar Soni | Swati | Vishnu Kumar Sahu
Source: Open Journal of Applied Sciences (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

QM/MM Based Study of Electronic Structure of Platinum Dihalides In this research work, atomic and molecular orbitals based analysis has been made to see electronic structure of platinum halides (platinum dichloride, platinum dibromide, platinum diiodide and platinum difluride). The geometry optimization and three dimensional (3D) modeling of the above mentioned species have been made on CAChe pro software. The results show: (i) The involvement of three p atomic orbitals is negligible as their summation values are very low in comparison to d orbital and considerably low with respect to s orbital. (ii) The study well support the Landis concepts of sdn-hybridation (here n = 1) as bond angle and contributions of s-orbital and d-orbital of Pt(II) are maximum with negligible contribution of p-orbitals. (iii) These halides also support the cloud-expanding effect with experimental data and also follow the nephelauxetic effect. The result is in good agreement with experiment results that covalent character increases in the order: PtI2 > PtBr2 > PtCl2 > PtF2. (iv) And thus the study will help to fine tune the existing complexes of these halides. Platinum ; Electronic structure ; Computational chemistry ; Materials science ; Chemistry ; Mathematics ; Physical chemistry ; Organic chemistry ; Catalysis Inorganic Chemistry and Materials ; Advanced Chemical Physics Studies ; Molecular Junctions and Nanostructures