jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cathal F Kelly | Sergio F. Fonrouge | José L. Borioni | Mario G. Del Pópolo | Deborah E. Crawford | K.T. Holman | Stuart L. James
Source: Chemical Science (article, 2025-11-19)
Field: Chemistry — Organic Chemistry

Gas exclusion zones in Type II porous liquids Porous liquids combine permanent porosity with fluidity and may ultimately find uses which are not possible for conventional liquids or porous solids. An important general characteristic of porous liquids studied to date is that they exhibit very high gas solubilities. Here, we examine this aspect in more detail than has been done previously, in particular with regard to CO<sub>2</sub> and CH<sub>4</sub> solubility in the Type II porous liquid Noria<sub>OEt</sub>@15C5 (15C5 = 15-crown-5). Whilst this porous liquid exhibits increased CH<sub>4</sub> solubility compared to neat 15-crown-5, counterintuitively it actually exhibits equal or lower CO<sub>2</sub> solubility than the neat solvent 15C5 at pressures above 1 bar. Molecular dynamics modelling reveals that although the pore space does provide a good binding site for gas molecules, there is an 'exclusion zone' around the pore space within which binding of CO<sub>2</sub> molecules is disfavoured compared to binding within the bulk solvent. The unfavourable binding in this region arises from a number of effects, including (i) steric exclusion from the bulky covalent framework of the Noria<sub>OEt</sub> host, and (ii) ordering of 15C5 solvent molecules in the solvation shell around the Noria<sub>OEt</sub>. The first porous liquid to be based on the host Cryptophane-A, Cryptophane-A@Cyrene, was prepared in the expectation that the smaller framework bulk of Cryptophane-A compared to that of Noria<sub>OEt</sub> should result in a smaller exclusion zone. Correspondingly, this porous liquid did indeed exhibit improved CO<sub>2</sub> uptake compared to its neat solvent, supporting the assertion that the exclusion zone is at least in part due to exclusion of gas from the framework of the host. Overall, the work provides a more sophisticated understanding of gas solubility in Type II PLs and suggests some additional design considerations for achieving high solubility for a given gas. It also shows that, as well as being able to increase the solubility of certain gases PLs can also conceivably be designed to suppress the solubility of gases under some conditions, which could be useful in tuning selective dissolution. Porosity ; Solubility ; Solvent ; Solvation ; Porous medium ; Molecule ; Solvation shell Supramolecular Chemistry and Complexes ; Covalent Organic Framework Applications ; Ionic liquids properties and applications
Authors: Chang He | Weixu Liu | Enwei Zhu | Yongfa Zhu | Chen Chen
Source: Chemical Science (article, 2025-12-12)
Field: Materials Science — Materials Chemistry

Directing robust built-in electric fields <i>via</i> imine linkage orientation in COFs for efficient dehydrogenative organic transformation coupled with H <sub>2</sub> O <sub>2</sub> photosynthesis The built-in electric field (IEF) can be improved <i>via</i> developing donor-acceptor (D-A) type COF photocatalysts, yet available modulation strategies remain limited and poor. Here, we design a series of D-A COFs with isomeric imine linkages to promote the IEF and redox activity. The orientation of imine linkages on D/A centers can effectively adjust the dipole moment of COFs, which is increased by ∼50%, thereby enhancing the IEF. The charge separation efficiency is also elevated through the enhancement of the IEF, leading to exciton binding energy being reduced by ∼30% and charge-separated state lifetime prolonged 7-fold. Accordingly, the optimal COF exhibits impressive photocatalytic redox activities (5-fold promoted), achieving a remarkable tetrahydroquinoline dehydrogenation rate of 10.02 mmol g<sup>-1</sup> h<sup>-1</sup>, far exceeding reported metal-free photocatalysts and even comparative with metal photocatalysts, along with a H<sub>2</sub>O<sub>2</sub> production rate over 20.01 mmol g<sup>-1</sup> h<sup>-1</sup>. Our findings establish a universal strategy to modulate the IEF, which contributes to designing high-performance COF photocatalysts. Imine ; Dehydrogenation ; Dipole ; Redox ; Exciton ; Photocatalysis ; Electric field ; Orientation (vector space) Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Radical Photochemical Reactions
Authors: Pronab Kundu | Nitin Chattopadhyay
Source: Heliyon (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Restriction of photoisomerization from the perspective of deviation from head-on conical deactivation: Insights from DFT-based computations with a demonstrative example Understanding the intricate molecular photophysics of newly synthesized Schiff base probes with structural variability and molecular flexibility often requires a comprehensive correlation between their inherent photophysical properties and spectral behavior, from both experimental and theoretical standpoints.In this study, we present DFT-based quantum chemical calculations, including potential energy curves and surfaces, to investigate the feasibility of cistrans isomerization in the ground and excited states using the conical deactivation model.For the purpose we employed the ESIPT-prone Schiff base, 2-((E)-(naphthalene-2-ylimino)-methyl)phenol (NMP), as a representative probe featuring a flexible double bond.Despite its apparent susceptibility to cistrans isomerization, our detailed photophysical analysis, both experimental and theoretical, reveals that NMP's behavior is predominantly governed by prototropic processes.A subtle deviation from the ideal head-on conical deactivation, combined with a thorough analysis of potential energy curves and surfaces for the prospective cistrans isomerization process in the S 0 and S 1 states, reveals and justifies the non-occurrence of photoisomerization.This study highlights the effectiveness of our straightforward DFT/TDDFT based calculations, demonstrating that these methods are often sufficient to capture the trajectory of conical deactivations, without the need for more complex multiconfigurational approaches like CASPT2/CASSCF.The results underscore the critical influence of deviations from a head-on conical deactivation on the occurrence or suppression of cis-trans isomerization, a principle that extends to a wide variety of molecular systems with flexible double bonds. Demonstrative ; Photoisomerization ; Perspective (graphical) ; Computation ; Conical intersection ; Conical surface ; Chemistry ; Computer science ; Mathematics ; Artificial intelligence ; Isomerization ; Algorithm ; Catalysis ; Organic chemistry ; Philosophy ; Geometry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Radical Photochemical Reactions
Authors: Muhammed Hussein Fattah | Faroq O. Qasim | Ahmed Jaddo Mohamed Ameen | Akram Ali Haji
Source: European Journal of Theoretical and Applied Sciences (article, 2025-01-15)
Field: Chemistry — Analytical Chemistry

Method Development and Validation for Aspirin Quantification in Tablets: A Stability Indicating Method with EMC-11 UV Application A simple, sensitive, specific, precise and cost effective UV spectrophotometric EMC-11 was used to developed and validated method for determination of Aspirin (ASP) in pharmaceutical formulation and biological fluid. The maximum absorption of Aspirin was shown at 300 nm using methanol as a solvent. The linear calibration curve of aspirin concentrations range (10-80 ppm) are shown to show the regression equation (Y= 0.0409x + 0.0015), and correlation Coefficient (R2 = 0.9995). %RSD showed an acceptable value for precision study less than 1%. Where LOD and LOQ value showed to be μg/mL and μg/mL, respectively. LOD and LOQ were found to be 0.02 and 0.08, respectively. Accuracy study showed good recovery 99.8% in locally commercial tablets. The present developed method was successfully applied for stability-indicating of Aspirin in pure and tablets dosage form. Stability-indicating study was investigated under acidic, alkaline, oxidative, photolytic and thermal conditions. According to the resultants it can be concluded that the validated method can be used in routine analysis of Aspirin in tablets dosage form, biological fluid and degradation study. Aspirin ; Stability (learning theory) ; Chromatography ; Computer science ; Chemistry ; Medicine ; Internal medicine ; Machine learning Analytical Methods in Pharmaceuticals ; Antiplatelet Therapy and Cardiovascular Diseases ; Inflammatory mediators and NSAID effects
Authors: Subhankar Roy
Source: Journal of Advances in Civil Engineering Researches (article, 2025-11-25)
Field: Materials Science — Materials Chemistry

Development of Advanced Waterproof Cement Mortar for Damp Prevention in Concrete Structures Dampness in concrete structures is a persistent problem, leading to structural deterioration, reduced lifespan, and aesthetic issues. This project aims to develop a waterproof cement mortar with enhanced water-repellent properties to prevent dampness on the external surfaces of concrete structures. By integrating advanced admixtures, hydrophobic agents, and optimizing the mix design, the proposed mortar willprovide superior water resistance, durability, and ease of application. The project will involve laboratory research, field testing, and performance evaluation under various environmental conditions. Additionally, this research will explore the long-term effects of environmental factors on the durability of waterproof cement mortar, ensuring that the developed product is sustainable and effective for future construction projects. Mortar ; Durability ; Cement ; Product (mathematics) ; Damp Magnesium Oxide Properties and Applications ; Concrete Properties and Behavior ; Concrete and Cement Materials Research
Authors: Theodora E. Leventis | Noah G. Veatch | Florence Williams
Source: European Journal of Organic Chemistry (article, 2025-08-28)
Field: Chemistry — Organic Chemistry

Regiocontrolled Cleavage of Dialkyl Ethers Using Regenerative Borates as a Sustainable Alternative to Boron Trichloride Ethers are ubiquitous functional groups in natural products, surfactants, and materials, making them valuable targets for chemical diversification. This report advances a previously reported method utilizing a 1:1 mixture of BBr 3 and BCl 3 to cleave unsymmetric dialkyl ethers with high regio‐ and chemoselectivity. In this new protocol, regenerable triaryl borates are used in place of BCl 3 , offering a more sustainable approach. Importantly, all boron‐containing byproducts from the reaction can be converted back into the triaryl borate, enabling full reagent recovery. The speciation of borate/BBr 3 mixtures is monitored by 11 B‐NMR and compared to the previously studied BCl 3 /BBr 3 system. Additionally, Design of Experiments (DOE) statistical analysis reveals a correlation between borate Lewis acidity and cleavage selectivity. The triaryl borate regenerated in situ from aqueous waste performs comparably to freshly prepared material in subsequent reactions. Overall, this system matches or exceeds the performance of the original BBr 3 /BCl 3 method across a broad range of dialkyl ether substrates. Chemistry ; Boron trichloride ; Chemoselectivity ; Boron ; Reagent ; Ether ; Organic chemistry ; Borylation ; Ether cleavage ; Electrophile ; Selectivity ; Cleave ; Combinatorial chemistry ; Alkyl ; Aryl ; Catalysis Organoboron and organosilicon chemistry ; Chemical Synthesis and Reactions ; Catalytic Cross-Coupling Reactions
Authors: Ping Liao | Yanping Wang | Zhong Li | Jinwei Yuan | Liangru Yang
Source: IUCrData (article, 2025-06-10)
Field: Chemistry — Organic Chemistry

(<i>S</i>,<i>S</i>)-Diiodido{3,3′-methylenebis[1-(1-hydroxy-4-methylpentan-2-yl)imidazol-2-ylene]}palladium(II) ethanol monosolvate The structure of the title solvated bis-<i>N</i>-heterocyclic carbene palladium(II) complex, [PdI<sub>2</sub>(C<sub>19</sub>H<sub>32</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>O, exhibits a slightly distorted square-planar coord-in-ation at the palladium(II) atom, with the six-membered chelate ring adopting a boat conformation. One disordered ethanol solvent mol-ecule was co-crystallized. There are inter-molecular O-H⋯O hydrogen bonds in the structure. The chiral centers of the precursor imidazolium salt was preserved during the metalation process. Chemistry ; Palladium ; Metalation ; Hydrogen bond ; Crystal structure ; Ring (chemistry) ; Solvent ; Medicinal chemistry ; Ethanol ; Molecule ; Intermolecular force ; Chelation ; Carbene ; Atom (system on chip) ; Stereochemistry ; Crystallography ; Catalysis ; Inorganic chemistry ; Organic chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods
Authors: NS Dixit | Supriya Khobragade | D. A. Pund | M.S. Dixit | Ambesh Dixit
Source:  (article, 2025-04-30)
Field: Materials Science — Polymers and Plastics

STUDY OF ELECTRICAL PROPERTIES OF ELECTROACTIVE POLYPYRROLE FABRICATED WITH FLUORESCEIN DYE AS A DOPANT Abstract The research paper aims to focus on the Electrical properties of PPy to elucidate the impact of Fluorescein; a xanthene dye as a dopant dopant. The synthesis method involves the in situ oxidative chemical polymerization of pyrrole in the presence of ammonium peroxydisulphate as an oxidant. Furthur preparation of PPy/Fluorescein composite is done by mixing fluorescein solutions at different concentrations during polymerization proceeds, and the resulting PPy/Fluorescein composite is thoroughly characterized using SEM analysis. The resulting material is subjected to extensive Electrical characterization using four probe conductivity Bridge. The results successfully elucidate the Electrical conductivity at different temperature, providing insights into the influence of fluorescein on PPy’s conducting behavior. Polypyrrole ; Dopant ; Fluorescein ; Materials science ; Composite material ; Chemical engineering ; Optoelectronics ; Doping ; Optics ; Polymer ; Fluorescence ; Polymerization Conducting polymers and applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors
Authors: Steven Jay Allison | Soyeong Kwon | Mashnoon Alam Sakib | Yinong Zhou | Marshall Campbell | Griffin Milligan | Sindy Julieth Rodríguez | Jinyu Liu | Dmitri Leo Mesoza Cordova | Takashi Taniguchi | Kenji Watanabe | SungWoo Nam | Ruqian Wu | Maxim R. Shcherbakov | Luis A. Jauregui | Maxx Q. Arguilla
Source: ChemRxiv (preprint, 2025-05-07)
Field: Materials Science — Materials Chemistry

Bonding-imposed crystallization of 1D nanostructures based on a luminescent and anisotropic 2D van der Waals crystal Physical states in nanoscale solids are tied to their crystalline order, morphology, and size. However, deterministically accessing different nanocrystal morphologies from a single phase usually involves complex synthetic routes, catalysts, or multi-step lithographic techniques. Here, we demonstrate the catalyst-free synthesis of nanosheets and nanowires based on the luminescent 2D van der Waals (vdW) phase, GaTe, as a model phase that manifests atomic precision and a highly anisotropic quasi-1D substructure. We program the size and morphology of the resulting nanostructures by varying the relative rates of precursor deposition and diffusion, achieving dense, uniform, and widespread growth. Ultrathin nanowires resulting from this synthesis exhibit strikingly enhanced low-temperature luminescence with narrow near-infrared (NIR) emission bandwidths. These spectral characteristics arise from defect-bound states confined within a nanowire morphology that acts as a deep sub-wavelength optical cavity, making them suitable as optical emitters with small footprints either as stand-alone structures or coupled with other vdW crystals. van der Waals force ; Crystallization ; Anisotropy ; Luminescence ; Crystal (programming language) ; Materials science ; Nanostructure ; Nanotechnology ; Chemical physics ; Crystallography ; Condensed matter physics ; Physics ; Optoelectronics ; Chemistry ; Optics ; Quantum mechanics ; Molecule ; Computer science ; Thermodynamics 2D Materials and Applications ; Luminescence and Fluorescent Materials ; Gas Sensing Nanomaterials and Sensors
Authors: Muhammad Kashif | Durr e Sameen | Hajra Afeera Hamid | M. Haris Azim Khan | Adeel Zain | Nimra Zahoor
Source: Indus journal of bioscience research. (article, 2025-11-30)
Field: Materials Science — Biomaterials

Nanotechnology in Drug Delivery for Surgical Patients: Advances in Targeted Therapeutics, Controlled Release Systems, and Postoperative Outcome Improvement This study examined the clinical value of nanotechnology-based drug delivery systems in perioperative and postoperative surgical care, with a focus on targeted therapeutics and controlled release nanocarriers. Using a descriptive–analytical quantitative research design, data were collected from 115 healthcare professionals working in surgical and postoperative settings through a structured Likert-scale questionnaire. The results revealed strong positive perceptions regarding the effectiveness of targeted nanotechnology, particularly in improving drug localization, enhancing therapeutic precision, increasing bioavailability, and reducing systemic side effects. Findings also demonstrated that controlled release nanocarriers significantly contribute to maintaining stable postoperative drug levels, minimizing fluctuations in therapeutic effects, reducing breakthrough pain and infections, and improving patient adherence to treatment regimens. Overall, the study provides evidence that nanotechnology-based drug delivery systems enhance therapeutic consistency, improve postoperative outcomes, and support more efficient and patient-centered surgical care, highlighting their broad clinical applicability and potential for integration into routine surgical practice. Drug delivery ; Nanocarriers ; Perioperative ; Controlled release ; Targeted drug delivery ; Drug ; Healthcare delivery ; Delivery system Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoparticles: synthesis and applications
Authors: Łucja Justyna Walczak | Marta Arczewska | Zbigniew Karczmarzyk | Monika Gawrońska‐Grzywacz | Agnieszka Wieleba | Daniel M. Kamiński | Monika Pitucha | Waldemar Wysocki | Mariola Herbet
Source: Research Square (preprint, 2025-09-10)
Field: Chemistry — Organic Chemistry

New molecules candidates with semicarbazide scaffold – anticancer potential in view of research on their physicochemical properties and antioxidant activity Semicarbazide ; Membrane ; ABTS ; Context (archaeology) ; Substituent ; Molecule ; Lipophilicity ; Antioxidant ; DPPH Free Radicals and Antioxidants ; Synthesis and biological activity ; Metal complexes synthesis and properties
Authors: Buddhika S. A. Gedara | Peter S. Rice | Prescott E. Evans | Daniel Baranowski | Marcus A. Sharp | Tom Autrey | Bojana Ginovska | Zdenek Dohnálek | Zbyněk Novotný
Source: ChemRxiv (preprint, 2025-01-02)
Field: Materials Science — Materials Chemistry

Thermodynamic Stability and Site-Specific Distribution of Graphitic and Pyridinic Nitrogen in Graphene Moiré on Ru(0001) Graphene-like materials can be viewed as promising storage media for hydrogen as they are lightweight, durable, and scalable. For practical use, doping is required to overcome the kinetic limitations for diffusion and recombination on surfaces due to the required rehybridization of atoms. We studied the synthesis of nitrogen-doped graphene on Ru(0001) by chemical vapor deposition (CVD) of pyridine and N-doping through ion irradiation. Using the combination of scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy, and density functional theory (DFT) we unambiguously identify the structure and location of the N species within the graphene moiré. The pyridine CVD leads only to a low concentration (<0.1 at%) of N-related sites. Higher concentrations of N-dopants (>10 at%) are subsequently introduced by low-energy ion irradiation. The concentration of graphitic (GN) and pyridinic nitrogen (PN) can be tuned by varying the ion dose and annealing temperature. DFT calculations provide detailed information about the relative thermodynamic stability of GN and PN within the graphene moiré. Measured and simulated STM images of GN and PN yield an excellent agreement, allowing us to confidently establish that GN is preferentially located near the center of the Atop region of the graphene moiré, while PN is located at the boundary between the FCC and HCP region, which are defined by the registry between C and Ru atoms. This report explicitly confirms the site assignments and provides a foundation for the site synthesis and analysis of their structural and electronic properties that drive the thermodynamic stability and reactivity of N-doped graphene. Moiré pattern ; Graphene ; Nitrogen ; Stability (learning theory) ; Materials science ; Chemical physics ; Nanotechnology ; Chemistry ; Physics ; Computer science ; Organic chemistry ; Optics Graphene research and applications ; Electron and X-Ray Spectroscopy Techniques ; Advancements in Photolithography Techniques
Authors: Kunwara Techasuksakul | Prapakorn Khamphakun | Preeyanuch Srichola | Keowpetch Lobyaem | Chaiyaporn Sampoompuang | Thidarat Wangkham | Chanwit Kataphiniharn | Sorasak Phanphak
Source: Polymers (article, 2025-11-27)
Field: Materials Science — Biomaterials

Impact of Hydrogen Bonding in Natural Cellulose Fibers on Plasmonic Nanoparticles The aim of this study is to investigate the effect of hydrogen bonds in natural cellulose on luminescent properties, specifically focusing on controlling optical characteristics by tuning hydrogen bond interactions through the incorporation of light scattering from gold nanoparticles (AuNPs). The results from gold nanoparticles are that all samples exhibited strong plasmonic scattering within the 350-800 nm range, albeit with varying intensities. This study demonstrates that cellulose combined with AuNPs is highly effective for light scattering applications due to the reflective properties of cellulose and the surface plasmon resonance (SPR) effects of AuNPs. The enhancement of the autofluorescence signal increased about 2X relative to the Agave-AuNP sample and 67% higher than pure agave cellulose autofluorescence. Moreover, a quenching effect was observed in the mixture of cellulose, C<sub>9</sub>H<sub>23</sub>NO<sub>3</sub>Si, (APTES) and AuNPs attributed to hydrogen bond interactions, which diminished the light scattering properties. To understand the autofluorescence properties of cellulose and its interaction with metal nanoparticles, these composite materials are promising candidates for novel applications in bioimaging, sensing, and optoelectronic devices. Autofluorescence ; Cellulose ; Colloidal gold ; Nanoparticle ; Surface plasmon resonance ; Plasmon ; Hydrogen bond ; Light scattering Advanced Cellulose Research Studies ; Carbon and Quantum Dots Applications ; Dyeing and Modifying Textile Fibers
Authors: Umesh Shivpuje | Manzoor Ahmad | Naveen J. Roy | Pinaki Talukdar
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Ligand-responsive ON–OFF anion transport using copper-caged acylhydrazone transporters Reversibly gated stimuli-responsive anion transport utilizing acylhydrazone-based transporters is reported. Acylhydrazone-copper complexation makes hydrazone protons unavailable for binding and transport, whilst decomplexation using Na<sub>2</sub>EDTA activates the ion transport. Hydrazone ; Ion ; Transporter ; Ion transporter ; Membrane transport ; Binding site Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Metal complexes synthesis and properties