jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Connor C. Dolan | Luke A. Whitcomb | Edgar Del Carpio | Lilliana Rose | Adam J. Chicco | Debbie C. Crans
Source: Frontiers in Chemical Biology (article, 2025-06-17)
Field: Chemistry — Inorganic Chemistry

How vanadium and manganese compounds impact cardiac mitochondrial function Introduction Vanadium and manganese are two biologically relevant redox-active first row transition metals. Both metals have been associated with protective and deleterious effects in the cardiovascular system depending on the biological context, chemical species and metal oxidation state investigated. Many studies have indicated that these metals elicit their effects in part by influencing mitochondrial function, with potential variations due to their redox properties and complexation. Methods To better understand these relationships, we investigated the effects of vanadium and manganese salts (V IV OSO 4 , NaV V O 3 , Mn II Cl 2 ) and acetoacetate (Hacac) complexes (V IV O(acac) 2 and Mn II (acac) 2 ) on murine cardiac mitochondrial function. Metal speciation calculations were performed to predict the chemical species present under biological assay conditions. Results and Discussion Both vanadium and manganese salts decreased rates of mitochondrial respiration in a concentration dependent manner, which was attenuated when the metals were complexed to an organic ligand. In contrast, only V IV OSO 4 and V IV O(acac) 2 induced significant mitochondrial swelling, with greater sensitivity over NaV V O 3 , Mn II Cl 2 , Mn II (acac) 2 and free Hacac ligand. Swelling induced by both vanadium(IV) species was fully abolished by inhibition of the mitochondrial calcium uniporter and was partially dependent upon the voltage-dependent anion channel. In addition to the simple monomeric form (V IV O(H 2 O) 5 2+ ), a second active vanadium species is the dimer (V IV O) 2 (OH) 5 − , while for manganese the main active species is Mn 2+ . In summary, these studies demonstrate distinct effects of vanadium and manganese on cardiac mitochondrial function that vary in part with the chemical speciation and metal oxidation state. Manganese ; Vanadium ; Function (biology) ; Internal medicine ; Chemistry ; Cardiology ; Materials science ; Medicine ; Metallurgy ; Biology ; Cell biology ; Inorganic chemistry Vanadium and Halogenation Chemistry ; Trace Elements in Health ; Heme Oxygenase-1 and Carbon Monoxide
Authors: Christina Schøttler | C. Noël | Laura Le Bras | Hayley Melville | Olivier Alévêque | Arthur H. G. David | Olivier Ségut | Maxime Rémond | Eric Levillain | Philippe Blanchard | Mogens Brøndsted Nielsen
Source: European Journal of Organic Chemistry (article, 2025-02-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Acceptor‐Donor‐Acceptor Systems Based on Indacenodithiophene‐Extended Tetrathiafulvalene Abstract Here, we present a series of acceptor‐donor‐acceptor (A−D‐A) conjugated molecules incorporating an indacenodithiophene‐extended tetrathiafulvalene (IDT‐TTF) as the central electron‐donating moiety, functionalized with various lateral electron acceptors. A key synthetic step was the Vilsmeier‐Haack formylation of the IDT‐TTF, providing the dialdehyde in quantitative yield. This compound was further used for the incorporation of dicyanovinyl and indanedione acceptors. UV‐vis absorption spectroscopy of the A−D‐A compounds in solution revealed a broad absorption in the visible spectrum which is further red‐shifted when proceeding from solutions to thin films. Their cyclic voltammograms in solution showed a multi‐redox behavior – undergoing both oxidation and reduction events. Notably, the oxidation of these compounds unveiled the formation of intermolecular mixed‐valence and π‐dimer species, especially strong in the case of the indanedione‐containing derivative. Computational calculations helped us to identify the electronic transitions involved in the main absorption bands of these A−D‐A compounds displaying different behaviors depending on the acceptor attached to the IDT‐TTF core. Finally, the potential of these compounds as donors in organic solar cells was investigated and the best performing solar cell exhibited a modest yet promising power conversion efficiency of 0.87 %. Tetrathiafulvalene ; Chemistry ; Acceptor ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Molecule Organic and Molecular Conductors Research ; Pharmacological Receptor Mechanisms and Effects ; Synthesis and Catalytic Reactions
Authors: S. Yamamoto | Shuhei Kindaichi | Ryosuke Matsubara | Atsushi Kubono | Rajiv Giridharagopal | David S. Ginger | Masaya Mitsuishi
Source: Small (article, 2025-05-10)
Field: Materials Science — Polymers and Plastics

Organic Electrochemical Transistors Based on Blend Films with Thermoresponsive Polymer Organic electrochemical transistors (OECTs) are biocompatible devices with significant potential for biosensing. Functionalizing the channel layers is essential for improving the selectivity and sensitivity of OECT-based biosensors. A straightforward one-step fabrication method for these functionalized channel layers can simplify the production process for these devices. This study developed OECT devices based on a polymer blend of poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) and poly(N-isopropylacrylamide) (PNIPAM) that respond to temperature changes. Structural analyses of the blended films showed that hole transport through PEDOT is maintained even after blending, and the PNIPAM is segregated at the surface. To overcome the large chain conformational change that occurs with temperature changes, a flexible poly(ethylene glycol) diglycidyl ether (PEGDE) crosslinker is used in addition to the conventional crosslinker, (3-glycidyloxypropyl)trimethoxysilane (GOPS). As a result, the PEGDE + GOPS binary crosslinker system exhibited reversible responses to temperature cycling. These results highlight two key considerations when designing a functional mixed-conductor film based on a polymer blend system: (1) vertical phase separation and (2) proper crosslinker selection. Materials science ; PEDOT:PSS ; Ethylene glycol ; Biosensor ; Conductive polymer ; Polymer ; Chemical engineering ; Fabrication ; Nanotechnology ; Lower critical solution temperature ; Side chain ; Electrochemistry ; Polymer chemistry ; Copolymer ; Electrode ; Composite material ; Chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: Jordi C. J. Hintzen | Kamiel D. Beckley | Emily L. Goldberg | George M. Burslem
Source: ChemRxiv (preprint, 2025-06-12)
Field: Chemistry — Organic Chemistry

Internally Quenched Fluorescent Peptides Provide Insights into Underexplored and Reversible Post-Translational Modifications Internally quenched fluorescent (IQF) peptides offer a powerful, modular platform for studying the enzymatic dynamics of post-translational modifications (PTMs) on lysine and arginine. Here we report a versatile IQF system that enables monitoring of PTM installation and removal via proteolytic cleavage by trypsin. This platform is compatible with both native and mimetic PTMs, including acetylation, lactylation, β-hydroxybutyrylation, mono-/di-/trimethylation and citrullination which were installed on histone-derived peptide substrates. Using synthetically accessible thialysine and thiaarginine analogs, we developed cysteine conjugation chemistries to access a wide array of PTM mimics, including novel reagents for lysine lactylation, β-hydroxybutyrylation and methyl-acetylation. Application of the system revealed distinct substrate preferences and site-specific activities for enzymes such as SIRT3, HDAC2, KDM3A, KDM4A and PAD4. Notably, the system uncovered enzymatic selectivity for acyl chain type and methylation state and demonstrated resistance of the emerging PTM methyl-acetyllysine to known erasers. The system was also used to study the recently reported reversibility of acylation modifications by HDAC2. Our platform’s adaptability and readout simplicity offer a generalizable chemical biology toolkit for PTM profiling, enzyme characterization, and inhibitor discovery. Fluorescence ; Fluorescent protein ; Posttranslational modification ; Biophysics ; Chemistry ; Computational biology ; Nanotechnology ; Materials science ; Biochemistry ; Green fluorescent protein ; Biology ; Physics ; Optics Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Peptidase Inhibition and Analysis
Authors: Zhihao Yu | Jinxia Xu | Guoxu Ma
Source: Journal of Advanced Concrete Technology (article, 2025-08-12)
Field: Materials Science — Materials Chemistry

Effect of Sepiolite@MgAl-LDH Core-shell Materials on Chloride Transport Resistance of Cement Mortar The high degree of agglomeration of layered double hydroxides (LDH) nanosheets poses a significant challenge to the application of LDH as chloride absorbents in cementitious materials. To address this issue, this study attempts to grow LDH on the surface of sepiolite using an in-situ synthesis via co-precipitation. The effect of the as-synthesized sepiolite@MgAl-LDH core-shell materials (SEP@LDH) on the chloride transport resistance of cement mortar is evaluated via rapid chloride migration (RCM) and chloride natural diffusion tests. Additionally, the microstructural characteristics of the as-synthesized sepiolite@MgAl-LDH core-shell materials and cement mortar were analyzed. The findings demonstrate that, compared to pure LDH and sepiolite, the as-synthesized SEP@LDH exhibits a markedly larger specific surface area. Additionally, the SEP@LDH substantially improves the chloride retention capacity of the cement relative to pure LDH. Furthermore, the incorporation of SEP@LDH markedly improves the chloride migration resistance of the cement paste. This enhancement can be ascribed to the improved chloride retention capacity of the highly dispersed LDH and the enhanced pore refinement in the cement mortar resulting from the addition of SEP@LDH. Sepiolite ; Cement ; Mortar ; Chloride ; Materials science ; Shell (structure) ; Core (optical fiber) ; Composite material ; Chemical engineering ; Chemistry ; Metallurgy ; Engineering ; Organic chemistry Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research
Authors: Lesia Chepela | Pavlo Lishchuk | Isibert Marcel Nkenfack | Viktor Mandrolko | Hadrien Chaynes | Andrey Kuzmich | Poting Liu | Mykola Borovyi | David Lacroix | Владимир Сиваков | Mykola Isaiev
Source: Scientific Reports (article, 2025-08-26)
Field: Materials Science — Materials Chemistry

Peculiarities in thermal transport of nanostructured silicon arrays with different morphology This study explores the thermal conductivity of nanostructured porous silicon with different morphology produced by metal-assisted chemical etching of silicon wafers with different dopants, doping levels and crystallographic orientation. The wide range of morphological structures observed in the samples strongly depends on the initial wafer characteristics, a factor that cannot be neglected. While previous studies have demonstrated the qualitative capabilities of photoacoustic and Raman spectroscopy in characterizing nanostructured silicon, our work highlights the quantitative discrepancies that can arise when combining these techniques to investigate thermal properties. The differences in the results obtained using these methods can be attributed to the distinct nature of the information they provide: photoacoustic spectroscopy probes the effective thermal conductivity over larger areas, whereas Raman spectroscopy offers localized measurements. Furthermore, our Monte Carlo simulations provide insights into the morphological features of porous silicon that influence the interpretation of experimental data. This study underscores the importance of a comprehensive approach, combining both experimental and theoretical methods, to accurately assess the thermal transport properties of nanostructured materials. Morphology (biology) ; Materials science ; Silicon ; Thermal ; Nanotechnology ; Metallurgy ; Biology ; Physics ; Zoology Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advancements in Semiconductor Devices and Circuit Design
Authors: Khadidja Djilali | Rachida Maachi | Hocine Boutoumi | Sabrina Lekmine | Zohra Ait Mesbah | Sabry M. Attia | Noureddine Nasrallah | Rachida Bouallouche | Jie Zhang | Hichem Tahraoui | Abdeltif Amrane
Source: Processes (article, 2025-03-19)
Field: Chemistry — Spectroscopy

Comprehensive Stability Analysis of Haloperidol: Insights from Advanced Chromatographic and Thermal Analysis In this study, we thoroughly investigated the stability of haloperidol using a comprehensive set of chromatographic and thermal analyses. Various stress conditions were examined, including exposure to oxidizing agents (such as hydrogen peroxide), dry heat, photolytic conditions, and acid and alkaline hydrolysis. Significant degradation was observed in acidic and alkaline environments, leading to the formation of degradation by-products, specifically DPA, DPB, DPC, and DPD for acidic and basic conditions. In contrast, haloperidol demonstrated robust stability under photolytic, oxidative, and dry-heat conditions. For the analysis of the drug and its degradation products, a C-18 column was employed, coupled with a mobile phase consisting of methanol and a phosphate buffer (pH = 9.8) in a 90:10 (v/v) ratio. The analytical method was rigorously validated according to ICH Q2 (R1) guidelines, ensuring its accuracy and reliability. This method exhibited excellent linearity within a concentration range of 1 to 50 µg/mL, with an R2 of 0.999. Additionally, this method is applicable to commercial formulations, without the need for prior extraction. LC-MS/MS analysis revealed distinct m/z values and fragmentation spectra corresponding to the degradation products, including an impurity not documented in the European Pharmacopoeia monograph for the drug. Three additional degradation products were identified based on m/z values and base fragments. Thermal analyses, including thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and differential thermal analysis (DTA), provided further evidence of the active ingredient’s thermal stability, with a melting temperature of approximately 150 °C. These results collectively offer valuable insights into the degradation behavior of haloperidol, providing critical implications for its pharmaceutical quality and integrity under various environmental conditions. Haloperidol ; Chromatography ; Stability (learning theory) ; Chemistry ; Computer science ; Medicine ; Internal medicine ; Machine learning Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Drug Solubulity and Delivery Systems
Authors: Hsieh‐Chih Chen | Pei Liang | Mitch M. C. Chou | Chi‐Fang Sung | Hui Qi Wong | C. H. Lo | Meihua Yang | Hung‐Ju Yen
Source: Small (article, 2025-09-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fluorinated Hexa‐Peri‐Hexabenzocoronene Derivatives‐Modified CNT Scaffolds Enabling Ultrahigh Capacitance in Hierarchical NiCu‐LDH Hybrid Supercapacitors Achieving high capacitance while maintaining rapid charge transport and structural stability remains a major challenge in the design of battery-type supercapacitor electrodes. Herein, a molecularly engineered strategy is presented for constructing hierarchical hybrid electrodes by integrating petal-like NiCu-LDH nanosheets onto 3D HBC-x (x = H, F, OMe)-functionalized CNT paper via a one-step hydrothermal process. The incorporation of HBC effectively mitigates CNT agglomeration and constructs an interconnected conductive framework that enhances charge transport, shortens ion diffusion paths, and reduces internal resistance. Among the variants, fluorinated HBC-F offers the most pronounced performance improvement, owing to the formation of polar semi-ionic C-F bonds that elevate local charge density and boost redox kinetics. The resulting NiCu-LDH@HBC-F/CNT electrode achieves an ultrahigh specific capacitance of 5270 F g<sup>-1</sup> at 1 A g<sup>-1</sup>, maintaining 80% retention even at 20 A g<sup>-1</sup>. Furthermore, an all-solid-state asymmetric device assembled with NiCu-LDH@HBC-F/CNT as the positive electrode and CNT paper as the negative electrode delivers an energy density of 21.5 Wh kg<sup>-1</sup> at a power density of 800 W kg<sup>-1</sup> over a wide operating voltage window of 1.6 V. This study presents a novel molecular engineering approach to constructing hierarchical, high-performance electrode architectures, offering a promising pathway for next-generation supercapacitor technologies. Supercapacitor ; Capacitance ; Electrode ; Power density ; Electrical conductor ; Energy storage ; Carbon nanotube Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advancements in Battery Materials
Authors: Mukesh Kumar | Rohan Samir Kumar Sachan | Arun Karnwal | Dharmesh Sur | Rahul Thakur | Abhinav Kumar | Sathiyamoorthy Manickkam | Abinet Gosaye Ayanie | Hamad Almujibah
Source: Scientific Reports (article, 2025-05-25)
Field: Materials Science — Biomaterials

Valorization of wood waste for enhanced polyhydroxybutyrate production by Klebsiella sp. MK3 The valorization of wood waste as a sustainable bacterial feedstock for the production of Polyhydroxybutyrate (PHB) is explored in this study, aiming to provide an environmentally friendly alternative to conventional plastics. Wood waste, treated with 4% sulfuric acid, served as the carbon source for isolating bacteria from Jalandhar waste streams, with the strain Klebsiella sp. MK3 identified as the most effective in PHB production after 16s rRNA sequencing. Analytical methods including the Molisch test, DNS, and sugar utilization tests confirmed sugar presence and consumption by the bacterial isolate. Media optimization using Design Expert 12.0 utilized a quadratic model, achieving a robust fit with an R² value of 98.6%. Optimization via Plackett-Burman design and response surface methodology enhanced PHB yield to 4.37 mg/mL, a significant increase over previous benchmarks. This yield was achieved under optimal conditions of 1.7% carbon concentration, 0.105% nitrogen concentration, and a constant temperature of 37 °C. Qualitative analysis of PHB by UV-Vis spectroscopy, FTIR, and NMR confirmed its purity and composition. The study highlights the potential of wood waste and wastewater as substrates for cost-effective PHB production, with significant applications in packaging, agriculture, medicine, and more, thus promoting reduced reliance on non-renewable resources and advancing sustainability goals. Polyhydroxybutyrate ; Pulp and paper industry ; Raw material ; Polyhydroxyalkanoates ; Biorefinery ; Food waste ; Bioplastic ; Waste management ; Sugar ; Lignin ; Response surface methodology ; Biotechnology ; Environmental science ; Food science ; Chemistry ; Bacteria ; Organic chemistry ; Biology ; Engineering ; Chromatography biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Advanced Cellulose Research Studies
Authors: Yuqing Xie | Hao Lu | Yichen Liu | Gaowei Hu | Siqi Lian | Jiaqi Liu | Shengmei Pang | Guoqiang Zhu | Xueyan Ding
Source: Pathogens (review, 2025-10-24)
Field: Chemistry — Organic Chemistry

Unveiling the Mechanisms of Bacterial Resistance and Countermeasures The discovery and clinical deployment of antibiotics marked a paradigm shift in combating bacterial infections, profoundly benefiting human medicine, veterinary health, and agricultural productivity. However, pervasive overuse in both the clinical and livestock sectors has precipitated an alarming acceleration of antimicrobial resistance, now recognized as a critical global health threat. Compounding this crisis, livestock-associated resistant pathogens persistently colonize the food production continuum, enabling zoonotic transmission through animal-derived products and endangering public health, food safety, and human survival. This review delineates current insights into bacterial resistance mechanisms and evaluates innovative countermeasures, aiming to inform future antimicrobial development and resistance containment strategies. Antibiotic resistance ; Livestock ; Agriculture ; Human health ; Public health ; One Health ; Human pathogen ; Resistance (ecology) ; Transmission (telecommunications) Antimicrobial agents and applications ; Zoonotic diseases and public health ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Jyotirmoy Deb | Pratim Kumar Chattaraj
Source: Chemistry (article, 2025-08-07)
Field: Materials Science — Materials Chemistry

Influence of Nitrogen Doping on Vacancy-Engineered T-Graphene Fragments: Insights into Electronic and Optical Properties This study investigates the influence of vacancy engineering and nitrogen doping on the structural, electronic, and optical properties of T-graphene fragments (TFs) using density functional theory (DFT) and time-dependent DFT (TD-DFT). A central vacancy and five pyridinic nitrogen doping configurations are explored to modulate the optoelectronic behavior. All systems are thermodynamically stable, exhibiting tunable HOMO–LUMO gaps, orbital distributions, and charge transfer characteristics. Optical absorption spectra show redshifts and enhanced oscillator strengths in doped variants, notably v-NTF2 and v-NTF4. Nonlinear optical (NLO) analysis reveals significant enhancement in both static and frequency-dependent responses. v-NTF2 displays an exceptionally high first-order hyperpolarizability (⟨β⟩ = 1228.05 au), along with a strong electro-optic Pockels effect (β (−ω; ω, 0)) and second harmonic generation (β (−2ω; ω, ω)). Its third-order response, γ (−2ω; ω, ω, 0), also exceeds 1.2 × 105 au under visible excitation. Conceptual DFT descriptors and energy decomposition analysis further supports the observed trends in reactivity, charge delocalization, and stability. These findings demonstrate that strategic nitrogen doping in vacancy-engineered TFs is a powerful route to tailor electronic excitation, optical absorption, and nonlinear susceptibility. The results offer valuable insight into the rational design of next-generation carbon-based materials for optoelectronic, photonic, and NLO device applications. Density functional theory ; Delocalized electron ; Materials science ; Hyperpolarizability ; Graphene ; Vacancy defect ; Doping ; Chemical physics ; Optoelectronics ; Absorption spectroscopy ; Band gap ; Molecular physics ; Excitation ; Absorption (acoustics) ; Computational chemistry ; Nanotechnology ; Condensed matter physics ; Chemistry ; Nonlinear optical ; Nonlinear system ; Optics ; Physics Graphene research and applications ; Boron and Carbon Nanomaterials Research ; 2D Materials and Applications
Authors: D. O. Oriekhov | T. T. Osterholt | R. A. Duine | V. P. Gusynin
Source: ArXiv.org (preprint, 2025-02-03)
Field: Materials Science — Materials Chemistry

Code for "RKKY quadratic and biquadratic spin-spin interactions in twisted bilayer graphene" Supplementary code for paper "RKKY quadratic and biquadratic spin-spin interactions in twisted bilayer graphene". Contains numerical evaluation and plotting of the quadratic and biquadratic interactions for zero and finite temperature, variuos distances between impurities. Uses Mathematica software with Wolfram Language version 13.3. Condensed matter physics ; Spin (aerodynamics) ; Bilayer graphene ; RKKY interaction ; Bilayer ; Physics ; Graphene ; Quadratic equation ; Materials science ; Ferromagnetism ; Quantum mechanics ; Chemistry ; Mathematics ; Geometry ; Membrane ; Thermodynamics Graphene research and applications ; Advanced NMR Techniques and Applications ; Advanced Physical and Chemical Molecular Interactions