jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Periyasamy Sivakumar | C. Justin Raj | Palaniappan Subramanian | A. Dennyson Savariraj | Ramu Manikandan | Priti Singh | Mudit Dixit | Hyun Jung
Source: Small Structures (article, 2025-11-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring the Rational Design and Strategy of Metal Ion‐Integrated 3D Hierarchical Spinel Oxide Nano/Microarchitecture for Battery‐Supercapacitor Hybrid Energy Storage System The synergistic interaction and strategic manipulation of electronic structures by incorporating metal ions into the host matrix have captivated research efforts for supercapacitors. This study presents an efficient strategy for synthesizing Cu‐ion‐incorporated NiCo 2 O 4 (CNCO) nano/microarchitectures using a hydrothermal method followed by heat treatment. It establishes a clear link between variations in Cu content and their effects on material properties, which influence electrochemical performance. Optimizing the Cu content enhances ion transport and conductivity, while creating active sites for faster charge transfer. The porous framework boosts structural integrity and mass transport, reducing aggregation risks. Enhanced performance stems from synergistic interactions between Cu and the NCO matrix in the CNCO nano/microarchitecture. The experimental findings are further substantiated by computational analyses utilizing density functional theory (DFT) calculations. Impressively, the regulated CNCO electrode material exhibits a remarkable specific capacitance of 1301 F/g at 1 A/g and a rate capability of 81.3% at 20 A/g, significantly outperforming other CNCO variants. The optimized CNCO electrode material contributes to a high‐performance battery‐supercapacitor hybrid system, achieving an energy density of 61.36 Wh/kg at a power density of 1.18 kW/kg, with excellent cyclic stability. This system illuminates green and pink light‐emitting diodes. Rational design ; Spinel ; Capacitance ; Electrochemistry ; Energy storage ; Electrode ; Oxide ; Metal ; Density functional theory Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Е. Н. Шепеленко | Vitaly А. Podshibyakin | Олег П. Демидов | Konstantin E. Shepelenko | Victor M. Chernyshev
Source: Mendeleev Communications (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthetic protocol for the preparation of new ([2,2':6',2"-terpyridin]-4'-yl)naphthalene derivatives An effective synthesis of new functionalized ([2,2':6',2"-terpyridin]-4'-yl)naphthalenes involves demethylation in NaphthOMe group followed by formylation with PhN=CHOEt reagent. The obtained compounds containing aromatic hydroxy and formyl groups can be of interest as ligands for transition metals or as building blocks for the synthesis of polytopic ligands. Chemistry ; Naphthalene ; Protocol (science) ; Combinatorial chemistry ; Organic chemistry ; Medicinal chemistry Synthesis of heterocyclic compounds ; Chemical Reaction Mechanisms ; Synthesis and Reactions of Organic Compounds
Authors: Elizaveta A. Maksimova | David E. Salazar Marcano | Jonathan De Roo
Source: Small Structures (article, 2025-04-24)
Field: Chemistry — Organic Chemistry

Quantification of Azides on the Surface of Nanoparticles: Toward Precise Bioconjugation The precise design of bioconjugated nanoparticles is crucial for effective cell targeting and cellular uptake. Therefore, an accurate approach to creating and quantifying the organic ligand shell with a specific number of conjugated targeting ligands is essential. Click chemistry has emerged as a robust method for bioconjugation, with azide–alkyne cycloaddition as the most prevalent method. Although nanoparticles are typically functionalized with azides, their quantification has rarely been reported. Here, two spectroscopic methods for the surface azide quantification of catechol‐stabilized hafnium oxide nanoparticles as a model system are presented. The first method exploits the intrinsic ability of catechol ligands to quench the fluorescence of conjugated fluorophores, whereas the second method represents a general strategy based on monitoring the alkyne absorbance during the click reaction. The latter method is independent of both the inorganic core and the ligand shell, allowing it to be generally used. The broader applicability on hafnium oxide nanoparticles capped with polyphosphonate ligands is also demonstrated. Bioconjugation ; Click chemistry ; Nanoparticle ; Azide ; Chemistry ; Combinatorial chemistry ; Conjugated system ; Ligand (biochemistry) ; Cycloaddition ; Surface modification ; Nanotechnology ; Materials science ; Organic chemistry ; Polymer ; Biochemistry ; Catalysis Click Chemistry and Applications ; Advanced Biosensing Techniques and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Asmaa M. Kadry | Wafaa A Abdellah | Mounir A. A. Mohamed | Mahmoud S. Tolba
Source: Scientific Reports (article, 2025-12-13)
Field: Chemistry — Organic Chemistry

Synthesis and antidiabetic evaluation of novel Tetrahydroacridine derivatives with computational insights A new series of thirty-two tetrahydroacridine (THA) derivatives were rationally designed and synthesized via efficient multistep reactions involving nucleophilic aromatic substitution and Mannich condensation. The structural integrity and purity of the obtained compounds were confirmed by their spectroscopic techniques including <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, mass spectroscopy and elemental analyses. The synthesized tetrahydroacridine (THA) derivatives were initially screened for antidiabetic potential through a glucose diffusion assay, where compound 4b (100 mg/kg) exhibited the highest inhibition rate (34.00%) at the lowest concentration tested, outperforming the reference drug Gliclazide. To deepen biological understanding, molecular docking studies were conducted against key diabetic targets: DPP-IV, SGLT1, and GLUT2. The docking results demonstrated that several compounds, particularly compound 4a, compound 5a, and compound 4c, achieved excellent binding affinities and interactions with critical active-site residues, showing potential as dual or triple inhibitors. ADMET and drug-likeness evaluations based on Lipinski's rule of five and computational pharmacokinetic modeling indicated acceptable oral bioavailability, metabolic stability, and low toxicity for selected lead candidates. In-vivo studies were conducted in streptozotocin-induced diabetic Wistar rats over a 4-week period. Compounds 5b, 7a, and 8b (100 mg/kg) significantly decreased blood glucose level during fasting, approaching or surpassing the efficacy of Gliclazide. Compound 5b showed the most pronounced effect, lowering glucose to 180.5 ± 12.3 mg/dL by week 4. These integrated findings highlight the potential of tetrahydroacridine derivatives as promising scaffolds for the development of new antidiabetic candidates with multitarget activity, favorable drug-like properties and minimal toxicity risk. Further in-depth SAR, enzyme inhibition, and pharmacodynamic studies are warranted to advance these candidates toward clinical relevance. Pharmacokinetics ; Docking (animal) ; Drug ; Heterocyclic compound ; Toxicity ; Pharmacodynamics ; Drug development ; Lead compound ; Metabolism Multicomponent Synthesis of Heterocycles ; Diabetes Treatment and Management ; Cancer therapeutics and mechanisms
Authors: Sanjib Das | Arka Bagchi | Alakesh Bera | Arunima Biswas | Analabha Roy | Rik Ganguly | Amalesh Mondal | Deepanjan Chattopadhyay | P. Mondal | Tanushree Mondal | Sudeshna Samanta | Achintya Mohan Goswami | Tanima Saha
Source: Scientific Reports (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

In-silico drug repositioning studies of Candida albicans Nitrogen permease reactivator 1 (Npr1) kinase Npr1 is an essential protein in C. albicans, maintains ion homeostasis and nutrient transportation at cell membrane, and regulates the activity of ammonium transporter protein Mep2. Npr1 is one of the nine NPR/HAL family kinases classified under "Other groups" in C. albicans. In this study, we had performed protein homology modeling; structure based virtual screening of drugs, docking study and MD simulation. We employed drug repurposing pipeline from which 15 compounds were short listed. Among the compounds, Indacaterol was selected on the basis of high safety profile, binding affinity score value of - 9.3 kcal/mol, as well as its DFG-motif interaction. The best docked pose of the complex was utilized for MD simulation studies. The RMSD values from initial structure and protein-ligand complex were analyzed for the dynamic stability of drug-bound complex and compared with that of the apo-protein. The comparisons of average RMSF values show fluctuation within acceptable range, also very less change of Rg values occur between the protein and protein-ligand throughout the simulation. Further, the complex maintains on an average two hydrogen bonds throughout the simulation period. The binding stability of Npr1 and Indacaterol complex was also verified through Principal Component Analysis. The result secured from these computational approaches and techniques established that the drug has the potential to be developed as an anti-candida lead targeting candidiasis. In silico ; Candida albicans ; Permease ; Drug ; Chemistry ; Microbiology ; Biochemistry ; Biology ; Pharmacology ; Transporter ; Gene Enzyme Structure and Function ; Biochemical and Molecular Research ; Peptidase Inhibition and Analysis
Authors: Pigweh Isa Amos | Luciani Mery | Samaneh Zarei | Samy Cecioni
Source: ChemRxiv (preprint, 2025-06-12)
Field: Chemistry — Organic Chemistry

Three-Component Glycosylation of Transient Hemiacetals Towards Tunable BisAcetal-Based Substrates. Quantitative live-cell monitoring of glycosidase activity is essential for advancing chemical biology, yet designing substrate probes that combine broad applicability with finely tunable kinetics remains a significant challenge. While Glyco-BisAcetal-Based Substrates (BABS) have proven applicable to several enzymes, their alkyl-hemiacetal core can limit turnover rates for cer-tain enzymes. Herein, we report a novel one-pot, three-component glycosylation strategy to synthesize Aryl-BABS through the trapping of transient aryl-hemiacetals. This approach enables rapid diversification of the bisacetal scaffold using various phenols, yielding a library of aryl-bisacetal substrates. Kinetic evaluation of these substrates with a model glycosidase demonstrated that these aryl-BABS are efficiently processed, with turnover rates up to two orders of magnitude faster than analogous alkyl glyco-sides and approaching those seen for activated p-nitrophenyl glycosides. Simple substitutions to the phenol lead to a 20-fold range of kinetic tunability. Crucially, stopped-flow studies combined with kinetic simulations revealed that the breakdown of the enzy-matically released aryl-hemiacetal is extremely rapid, at least 100-fold faster than alkyl-hemiacetals. This synthetic and kinetic tunability offers a powerful platform for developing advanced substrate probes, potentially enabling quantitative measurement of previously intractable glycosidases in living systems. Component (thermodynamics) ; Transient (computer programming) ; Glycosylation ; Chemistry ; Computer science ; Physics ; Biochemistry ; Programming language ; Thermodynamics Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Reactions ; Chemical Synthesis and Analysis
Authors: Albert T. Schwarz | Markus Ströbele | David Enseling | Thomas Jüstel | Hans‐Jürgen Meyer
Source: Zeitschrift für anorganische und allgemeine Chemie (article, 2025-12-19)
Field: Chemistry — Inorganic Chemistry

Synthesis, Structure, and Eu <sup>3+</sup> ‐Activated Photoluminescence of the Mixed‐Anion Carbodiimide NaLa <sub>2</sub> F <sub>3</sub> (CN <sub>2</sub> ) <sub>2</sub> The mixed‐anion compound NaLa 2 F 3 (CN 2 ) 2 was synthesized by solid‐state metathesis from LaF 3 and Na 2 (CN 2 ), and structurally characterized by single‐crystal X‐ray diffraction. Its framework structure consists of distorted La polyhedra linked by [NCN] 2– ligands and fluorine atoms, with Na cations in interstitial sites. Eu 3+ ‐doped NaLa 2 F 3 (CN 2 ) 2 shows a broad charge‐transfer excitation band and the characteristic 5 D 0 − 7 F J emissions, dominated by a 5 D 0 − 7 F 4 transition. Photoluminescence ; Carbodiimide ; Excitation ; Polyhedron ; Fluorine ; Metathesis Inorganic Chemistry and Materials ; Inorganic Fluorides and Related Compounds ; Luminescence Properties of Advanced Materials
Authors: Timothée Cadart | Lucia Feriancová | Petr Henke | Róbert Gyepes | Ivana Cı́sařová | Květa Kalíková | Martin Kotora
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis of highly fluorescent helical quinolizinium salts by a Rh-catalyzed cyclotrimerization/C–H activation sequence A series of helical quinolizinium salts were prepared utilizing Rh-catalyzed [2+2+2]cyclotrimerization and C-H activation processes as the crucial synthetic steps. The cyclotrimerization of appropriately substituted diynes with trimethylsilylethyne under Rh-catalyzed conditions provided the 1-arylisoquinolines in up to 61% isolated yields. Their Rh-catalyzed C-H activation/annulation with various aryl and alkyl disubstituted alkynes gave rise to [7]-helical quinolizinium salts in high isolated yields (up to 93%). Enantioselective C-H activation was also tried with asymmetric induction up to 62% ee. The respective boron and platinum complexes of 1-arylisoquinolines were prepared as well. All prepared compounds exhibit fluorescence in the orange-red light region (606-682 nm) with <i>Φ</i><sub>Fs</sub> 28-99%. Sequence (biology) ; Fluorescence ; Catalysis ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Medicinal chemistry ; Physics ; Biochemistry Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Synthesis and Biological Evaluation
Authors: Sagar Paul | Malay Dolai | Juli Nanda Goswami | Biswajit Bhattacharya | Franziska Emmerling | Michael G. B. Drew | Shouvik Chattopadhyay | Rabi Sankar Sarkar | Appu Sunil | Ghénadie Novitchi | Eufemio Moreno Pineda | Wolfgang Wernsdorfer
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Spectroscopy

From strong to weak interaction: reconciling SQUID and μSQUID-EPR data in anomalous Co( <scp>ii</scp> ) dimers Sub-Kelvin μSQUID-EPR reveals unexpected spin interactions in Co( ii ) dimers, complementing conventional magnetic studies. Squid ; Electron paramagnetic resonance ; Physics ; Chemistry ; Condensed matter physics ; Chemical physics ; Nuclear magnetic resonance ; Biology ; Fishery Advanced NMR Techniques and Applications ; Electron Spin Resonance Studies ; Magnetism in coordination complexes
Authors: Ecem Aydan Alkan | Houssam Metni | Patrick Reiser | Christian Kupfer | Juan S. Rocha‐Ortiz | Anastasia Barabash | Miroslaw Batentschuk | Jens Hauch | Pascal Friederich | Christoph J. Brabec
Source: Chemistry - A European Journal (article, 2025-07-22)
Field: Materials Science — Materials Chemistry

Tuning the Transparency and Exciton Transition of D‐π‐A‐π‐D Type Small Molecules Organic small molecules possess significant potential for semitransparent optoelectronic applications due to their tunable optical properties and inherent transparency. However, tailoring these materials is challenging as their optoelectronic properties are sensitive to subtle structural changes, compounded by the existence of over a million potential structural designs. To address these complexities, we present a material discovery workflow that combines literature-based molecule preselection with TDDFT calculations, creating customized small molecule structures with adjustable transparency windows. We identified fifty-four small molecules with a D-π-A-π-D architecture, incorporating nine central (A) and six end (D) units connected by a thiophene π-bridge. Through TDDFT calculations, we determined the theoretical absorption spectra and energy levels of the identified molecules. Ultimately, we synthesized twenty-four molecules that exhibit promising transparency properties by selectively absorbing photons in the ultraviolet (UV) and near-infrared (NIR) regions, with a significant optical transmission band relevant to the visible spectrum, which we will refer to as "optical window". Characterization of the resultant small molecules revealed that six of them, in particular, exhibited selective absorption with the broadest "optical window". We believe that our study will provide valuable insights to establish an effective material discovery workflow for highly transparent conjugated organic small molecules. Time-dependent density functional theory ; Transparency (behavior) ; Small molecule ; Molecule ; Materials science ; Ultraviolet ; Exciton ; Absorption (acoustics) ; Optoelectronics ; Thiophene ; Nanotechnology ; Chemistry ; Computer science ; Physics Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Whitney S. Loo | Boyce S. Chang | Beihang Yu | Scott Dhuey | Paul F. Nealey | Ricardo Ruiz
Source: Journal of Micro/Nanopatterning Materials and Metrology (article, 2025-03-10)
Field: Materials Science — Materials Chemistry

Effect of pattern transfer process on roughness of block copolymer patterns from directed self-assembly Block copolymer-directed self-assembly (DSA) remains promising for improving pattern quality and reducing the stochastic variations that challenge high numerical aperture extreme ultraviolet lithography. Equally critical is refining pattern transfer methods for accurately transferring the rectified DSA features to the underlying substrate. We compare two atomic layer deposition (ALD)-based techniques: sequential infiltration synthesis (SIS) and dry liftoff, applied to polystyrene-block-poly(methyl methacrylate) (PS-b-PMMA) DSA patterns. Both methods utilize aluminum oxide hard masks, with one synthesized through infiltration into the PMMA domains and the other through conformal ALD coating. High-resolution scanning electron micrographs were analyzed to measure line edge, width, and placement roughness for both the line (PMMA) and space (PS) features. Although both methods yielded similar overall 3σ rms roughness, they differed significantly in the frequency-dependent power spectral density (PSD) profiles. SIS reduced line placement roughness at length scales associated with the polymer pitch, but increased space width roughness at low frequencies, whereas dry liftoff mimicked the frequency content of the original guiding pattern. This study underscores the importance of PSD evaluation in selecting optimal pattern transfer strategies for specific applications. Copolymer ; Materials science ; Block (permutation group theory) ; Process (computing) ; Transfer (computing) ; Engineering drawing ; Computer science ; Composite material ; Mathematics ; Geometry ; Engineering ; Polymer ; Parallel computing Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization
Authors: Weihao Chen | Zhifeng Zhang | Chun‐Yu Ho
Source: Nature Communications (article, 2025-07-01)
Field: Chemistry — Inorganic Chemistry

A contra-steric chemoselective hydrometallation strategy with bulky NHC for catalytic asymmetric branched allylamine synthesis Development of contra-steric alkene hydrometallation method is one of the keys in branched product synthesis, especially when a bulky ligand steric environment is essential at other stages of the catalytic cycle. This study presents our efforts in this regard with broad scope using N-heterocyclic carbene (NHC), and establishes a chiral (NHC)Ni(II)-catalyzed intermolecular cross-hydroalkenylation system of enamine (alkenyl-carbamate/phthalimide) and α-olefin for the synthesis of highly substituted branched allylamines. A sterically adaptable chiral NHC-Ni(II) catalyst design with an open quadrant enhances interaction with the heteroatom on enamine, offering a precise chemo-, regio-, and enantioselective insertion control throughout the process in a mixture of olefins and allowing convergent synthesis. Besides, α-olefin serves as both terminal and internal 2-alkenyl reagents, yielding a 1,2,3-substituted allylamine by regio- and E-selective isomerization of the 1,2-disubstituted allylamine. Overall, the success of this alkene-based strategy addresses the intrinsic problems associated with alkyne- and alkenyl halide reagent-based synthesis, demonstrates good versatility and scope, and addresses the shortcomings of conceivable approaches based on rigid and sterically bulky NHCs. Steric effects ; Allylamine ; Catalysis ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions ; Chemical Synthesis and Analysis
Authors: Youhao Xiong | Zilong Xie | Sen Xue | Changzheng Wu | Ping Xie | Qin Zhang | Qiang Fu
Source: Advanced Functional Materials (article, 2025-06-01)
Field: Materials Science — Materials Chemistry

Significant Enhancement of Electrocaloric Effect in Ferroelectric Polymer via Nanopores Interfacial Engineering Abstract Ferroelectric polymer‐based electrocaloric (EC) materials are promising for next‐generation solid‐state refrigeration due to their high entropy change, eco‐friendliness, lightweight, and flexibility. The practical application of ferroelectric polymer is significantly constrained by its limited EC performance. The prevalent strategy of incorporating ceramic fillers to enhance EC performance contradicts the requirement for high electric breakdown strength ( E b ). In this study, a novel approach is utilized that incorporates hydroxy‐containing organic molecules as sacrificial templates to induce polar entities at the interfaces and create nanopores after evaporation. Based on that, nanopores interface engineering is proposed by systematically elucidating the influence of organic molecular structure and dimensions on nanopore size and interfacial polar phase and revealing an approach for precisely regulating nanopore dimensions and interfacial polar phase. The optimal sample achieve a remarkable entropy change ( ΔS ) of 94.51 J·kg −1 ·K −1 and temperature change ( ΔT ) of 18.47 K at 150 MV m −1 with 124% enhancement, facilitated by weakened correlation of polar phases and massive existence of microcrystals. Since nanopores do not act as macroscopic defects that significantly expedite the breakdown phase's growth, a high E b of 365 MV m −1 is preserved. This work provides a viable strategy for developing eco‐friendly, high‐performance, and safe EC materials. Materials science ; Electrocaloric effect ; Ferroelectric polymers ; Ferroelectricity ; Nanopore ; Polymer ; Nanotechnology ; Composite material ; Copolymer ; Optoelectronics ; Dielectric Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials