jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Asif Khan Sherwani
Source: African Journal of Biomedical Research (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

HPLC Method Development Exploiting Artificial Intelligence: A Digital Transformation in Pharmaceutical Analysis High-performance liquid chromatography (HPLC) serves as an essential analytical method in the pharmaceutical sector for the separation, identification, and quantification of drug constituents. The process of developing HPLC methods is intricate and labor-intensive, necessitating the fine-tuning of multiple parameters to ensure reliable, precise, and reproducible outcomes. Recently, artificial intelligence (AI) has emerged as a revolutionary asset in the pharmaceutical field, significantly enhancing the efficiency and effectiveness of HPLC method development. The term AI describes the process of simulating human intellect in computers so that can carry out tasks like learning, reasoning, problem-solving, perception, and language comprehension that normally need human intelligence. Because AI technology can automate different processes and replicate cognitive capabilities, it is becoming more and more valuable in a variety of applications. This review examines the diverse applications of AI in HPLC method development, such as the optimization of chromatographic conditions, predictive modeling, and process automation, while also addressing the potential advantages and challenges of incorporating AI into pharmaceutical analysis workflows. Transformation (genetics) ; Computer science ; Artificial intelligence ; Chromatography ; Chemistry Analytical Methods in Pharmaceuticals ; Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis
Authors: Qasim Khan | Sajid Hussain | Fawad Saeed | Nasrud Din | Rai Muhammad Dawood Sultan | Sabad-e Gul | Wei Lei | Kevin P. Musselman
Source: Optics & Laser Technology (article, 2025-02-17)
Field: Materials Science — Materials Chemistry

Electrically modulated near-field energy transfer between quantum dots and perovskite nanocrystals Electrically controlling resonance energy transfer of optical emitters provides a novel mechanism to switch nanoscale light sources on and off individually for optoelectronic applications. Cesium lead halide nanocrystals have emerged as a candidate for optoelectronic applications, seamlessly blending the favorable advantages of perovskites and quantum dots. Here, we demonstrate nonradiative energy transfer between CsPbBr 3 nanocrystals and colloidal quantum dots in a heterostructure device. We fabricate devices with semiconducting, chemically synthesised cesium lead bromide (CsPbBr 3 ) perovskite nanocrystals (PerNCs) as an electrostatically gated donor and core–shell quantum dots (QDs) as an acceptor. With the help of a bottom-gate electrode and hafnium oxide (HfO 2 ) dielectric layer, the Förster resonance energy transfer (FRET) efficiency can be modulated. Thicknesses of the dielectric, donor, and acceptor layers were fine-tuned and the optimized device configuration exhibits up to 80% modulation of photoluminescence intensity, making it suitable for potential applications in optoelectronic devices and energy conversion. Nanocrystal ; Quantum dot ; Perovskite (structure) ; Energy transfer ; Materials science ; Field (mathematics) ; Quantum ; Energy (signal processing) ; Optoelectronics ; Nanotechnology ; Engineering physics ; Physics ; Quantum mechanics ; Chemical engineering ; Engineering Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications ; Near-Field Optical Microscopy
Authors: Dušan P. Malenov | Jelena M. Živković | Snežana D. Zarić
Source: Dalton Transactions (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Hydrogen bonds in the second coordination sphere of metal complexes in the gas phase – playing by the rules? Hydrogen bonds in the second coordination sphere of metal complexes play a crucial role in the fine-tuning of their chemical and physical properties, including catalytic activity and selectivity. Our gas-phase computational study on hydrogen bonds of 180 aqua and ammine complexes of transition metals indicates that hydrogen bond energy depends on the charge of the complex, as well as on the ratio between the metal oxidation state (OS) and metal coordination number (CN), and is independent of the geometry of the complex, metal type and nature of other ligands. We have determined a linear increase in interaction energy with the increase in charge, as well as a linear increase of interaction energy with the increase in the OS/CN value. Based on the data presented in this work, we can predict and tune energies of hydrogen bonds in the second coordination sphere of metal complexes. That is, ligands of the same type in complexes with the same charge and the same OS/CN ratio will form hydrogen bonds with very similar energies, independent of all other factors. Coordination sphere ; Hydrogen bond ; Catalysis ; Metal ; Selectivity ; Gas phase ; Phase (matter) ; Hydrogen ; Chemistry ; Coordination complex ; Crystallography ; Chemical physics ; Materials science ; Inorganic chemistry ; Molecule ; Physical chemistry ; Organic chemistry Crystallography and molecular interactions ; Inorganic and Organometallic Chemistry ; Advanced Chemical Physics Studies
Authors: Kankan Patra | Arijit Sengupta | Haridas Pal
Source: ACS Applied Engineering Materials (article, 2025-04-12)
Field: Chemistry — Inorganic Chemistry

Emerging Functional Porous Materials for Remediation of Oxo-Pollutants: Unlocking Two Decades of Achievements In recent years water pollution is considered as the greatest hazard to life among all pollutions. In this regard, water contamination by hazardous heavy metal derived oxo-pollutants, such as CrO42–, Cr2O72–, AsO43–, SeO32–, SeO42–, TcO4–, ReO4–, etc., has been a rapidly expanding worldwide problem for human health and the environment because of their high toxicity after bioaccumulation. Accordingly, the US Environmental Protection Agency (EPA) has classified these oxo-anions as the priority pollutants and it is thus of utmost necessity to remove them from wastewater. Because of their advantages over traditional adsorbents in terms of tunable porosity, high surface area, and an abundance of functional groups, advanced functional porous materials (AFPMs) such as metal–organic frameworks (MOFs), porous organic polymers (POPs), covalent organic frameworks (COFs), and porous hybrid composites have attracted immense attention presently for wastewater treatment. This Review aims to explore the potential of AFPM systems for effectively capturing oxo-anions through the use of appropriate ionic characters and functional groups. In this Review, we provide a comprehensive overview on the most recent developments on the aforementioned porous sorbent materials that can provide a practical solution for wastewater treatment. We summarize various hazardous oxo-anions with respect to their structural variations, pH dependent structural changes, and also their detrimental consequences. We then emphasize the potentials of water stable cationic MOFs for selective removal of Cr(VI)-, Mn(VII)-, Tc(VI)-, Se(IV)-, Se(VI)-, U(VI)-, As(III)-, and As(V)-based oxo-pollutants in aqueous phase. This Review discusses target-specific design strategies for ionic porous organic polymers and hybrid functional materials to remediate toxic oxo-anions. It highlights how the structural design and fine-tuning of AFPMs enhance their ability to efficiently capture oxo-pollutants, particularly through ion-exchange processes. The Review concludes with a discussion on the challenges, opportunities, and future research directions, encouraging further exploration of oxo-pollutant selective AFPMs for improved environmental pollution management. Environmental remediation ; Pollutant ; Environmental science ; Porosity ; Waste management ; Environmental planning ; Engineering ; Chemistry ; Contamination ; Geotechnical engineering ; Biology Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced oxidation water treatment
Authors: Malgorzata Kubicka | Maja Szymczak | Maciej Ptak | Damian Szymański | Vasyl Kinzhybalo | M. Drozd | Ł. Marciniak
Source: Chemistry of Materials (article, 2025-08-15)
Field: Materials Science — Materials Chemistry

Modulating Thermometric Performance via Dopant Concentration and Morphology in a Luminescence Thermometer Exhibiting Dual Structural Phase Transitions Expanding the operational range of luminescent thermometers that utilize thermally induced structural phase transitions in lanthanide-doped materials necessitates the exploration of novel host matrices with diverse thermal behaviors. In line with this objective, this study offers a comprehensive analysis of the temperature-dependent spectroscopic properties of Li3Sc2(PO4)3:Eu3+. The findings reveal that the studied material undergoes two reversible phase transitions: the γLT → α/β phase transition at approximately 160 K, followed by a β → γ HT transition around 550 K. These transitions are evidenced by notable alterations in the emission spectra and luminescence decay kinetics of Eu3+ ions. By employing an appropriate luminescence intensity ratio, the sensitivity was determined to be 7.8% K–1 at 160 K for 0.1% Eu3+ and 0.65% K–1 at 550 K for 0.5% Eu3+. Furthermore, the study demonstrates that the phase transition temperature in Li3Sc2(PO4)3:Eu3+ can be modulated through variations in dopant ion concentration and annealing conditions, which in turn influence the material’s morphology. These strategies enable the fine-tuning of thermometric performance in phase transition-based luminescent thermometers. To the best of our knowledge, this represents the first report in the literature of a luminescent thermometer exhibiting dual thermal operating ranges. Luminescence ; Dopant ; Thermometer ; Materials science ; Morphology (biology) ; Phase transition ; Dual (grammatical number) ; Phase (matter) ; Chemical engineering ; Nanotechnology ; Doping ; Mineralogy ; Analytical Chemistry (journal) ; Crystallography ; Chemical physics ; Optoelectronics ; Chemistry ; Thermodynamics ; Organic chemistry ; Geology ; Physics Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Thermal Expansion and Ionic Conductivity
Authors: Sungwoo Lee | Qiang Zhao | Sang Hoon Oh | Yu Jin Lee | In‐Young Choi | Sungho Park
Source: Small (article, 2025-01-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hot Nanogap Networks‐In‐Triangular Nanoframes: A Strategy for Positioning Adsorbates Near Hot Spots This study reports the synthesis of plasmonic hot nanogap networks-in-triangular nanoframes (NITNFs), featuring narrow intraparticle nanogap networks embedded within triangular nanoframes. Starting from Au nanotriangles, Pt NITNFs are synthesized through a cascade reaction involving simultaneous Pt deposition and Au etching in a one-pot process. The Pt NITNFs are then transformed into plasmonically active Au NITNFs via Au coating. The near-field focusing capabilities of the Au NITNFs are tailored by fine-tuning the void area fraction down to 3.9%, resulting in the formation of narrow nanogaps of ≈1 nm. This optimization enables the successful implementation of single-particle surface-enhanced Raman scattering (SERS) measurements. Then, monolayer Au NITNFs films on Al substrates are prepared, which enabled weakly adsorbing species to be positioned close to the hot spots of the NITNFs by anchoring them to the underlying Al substrates. As a representative sensing application, the SERS-based detection of gas-phase dimethyl methylphosphonate (DMMP) using a film of plasmonic NITNFs on an Al substrate exhibits outstanding performances, achieving a limit of detection of 5 ppm and a detection time of 120 s. Materials science ; Plasmon ; Raman scattering ; Nanotechnology ; Coating ; Substrate (aquarium) ; Hot spot (computer programming) ; Porosity ; Etching (microfabrication) ; Monolayer ; Raman spectroscopy ; Chemical engineering ; Optoelectronics ; Layer (electronics) ; Optics ; Composite material Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Advanced biosensing and bioanalysis techniques
Authors: Jinguo Long | Mingdong Jiao | Ting Wang | Xianjie Fang
Source: Angewandte Chemie International Edition (article, 2025-05-06)
Field: Chemistry — Organic Chemistry

Enantioselective Divergent Cyclization of Amide‐Type 1,6‐Enynes Enabled by H–[Pd]–CN Catalysis Enantioselective cyclization of 1,6-enynes has been extensively developed as it offers an effective way to obtain chiral cyclic compounds. Herein, we report a divergent palladium-catalyzed enantioselective cyclization of N-allyl-substituted propiolamides, which allows for the efficient synthesis of chiral γ-lactams bearing a quaternary stereogenic center. Three distinctive cyclization strategies, namely, hydrocyanative cyclization, cyclization/Heck reaction, and cyclization/Heck/hydrocyanation, were successfully developed. The product can be selected by using different initial substrates under the same catalytic conditions or by fine-tuning the reaction conditions for the same initial substrate. This catalytic system boasts broad substrate scope and wide functional-group compatibility, where a diverse range of substituents on the aryl group and amide nitrogen atom were tolerated. The combination of experimental studies and theoretical calculations revealed the fundamental role of the ligand in regioselectivity and the role of H<sub>2</sub>O in the sequential cyclization/Heck/hydrocyanation reactions. H<sub>2</sub>O can lower the energy barrier of the reductive elimination step, thus promoting the reaction toward the target product formation. Enantioselective synthesis ; Stereocenter ; Hydrocyanation ; Chemistry ; Catalysis ; Combinatorial chemistry ; Regioselectivity ; Amide ; Palladium ; Heck reaction ; Stereochemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Advanced Synthetic Organic Chemistry
Authors: Xiaoling Lin | Yujia Zhao | Liang Zhang | Yingyi Li | Shangru Zhai | Shuang Shan | Hongxia Guo | Xianquan Li
Source: Chemical Engineering Journal (article, 2025-08-29)
Field: Materials Science — Materials Chemistry

Mechanistic elucidation and catalyst design of Fe-doped ZnCo2O4 spinels for oxygen vacancy–mediated PMS activation Catalysis ; Vacancy defect ; Doping ; Oxygen ; Chemical engineering ; Materials science ; Chemistry ; Crystallography ; Engineering ; Optoelectronics ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Nanomaterials for catalytic reactions
Authors: Zhiqiang Chen | Yu Yang | Xiaofei Tan | Jiaxin Wang | Siyu Xu | Yi Wang
Source: The Journal of Physical Chemistry A (article, 2025-10-23)
Field: Chemistry — Spectroscopy

The Influence of Intramolecular C═C Number on the ESIPT Reactions of HBTM Derivatives: A Theoretical Study In the work, theoretical calculations were utilized to explore how the count of intramolecular double bonds influences the excited-state intramolecular proton transfer (ESIPT) reaction in HBTM derivatives. Three derivatives, namely, HBTM-1 (HBTM: 4-methyl-2-benzothiazolyl-6-pyrimidine vinylphenol), HBTM-2, and HBTM-3, were designed, and their geometric structures in the S<sub>0</sub> and S<sub>1</sub> states were optimized in DMSO solvent using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The results show that as the number of intramolecular C═C double bonds increases, the strength of intramolecular hydrogen bonds gradually weakens, accompanied by an increase in the energy barrier of the ESIPT reaction, making the process more difficult. Additionally, analyses of frontier molecular orbitals and Sr reveal a negative correlation between the count of double bonds and the intramolecular charge transfer effect. It was also found that a rise in the number of double bonds results in a redshift of the fluorescence emission wavelength and an increase in the Stokes shift. These findings not only provide a theoretical basis for the molecular design of fluorescent derivatives based on the HBTM scaffold but also offer new insights into the fine-tuning of the ESIPT process. Intramolecular force ; Density functional theory ; Hydrogen bond ; Double bond ; Molecular orbital ; Fluorescence ; Stokes shift Analytical Chemistry and Chromatography ; Innovative Microfluidic and Catalytic Techniques Innovation ; Electron Spin Resonance Studies
Authors: Weiwei Zeng | D. Gan | Changcheng Liang | Wenqing He | Zongli Xie | Wei Wu
Source: International Journal of Biological Macromolecules (article, 2025-09-17)
Field: Materials Science — Polymers and Plastics

Carboxymethyl cellulose/hyperbranched polysiloxane functionalized mesoporous silica hybrid membranes integrated with clindamycin hydrochloride for potential wound dressing application Membrane ; Carboxymethyl cellulose ; Surface modification ; Ultimate tensile strength ; Mesoporous silica ; Bacterial cellulose Dendrimers and Hyperbranched Polymers ; Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications
Authors: Anjana Baby | Laura Martinčič | Janez Zavašnik | Aleksander Zidanšek | Neelakandan M. Santhosh | Uroš Cvelbar
Source: Chemical Engineering Journal (article, 2025-11-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasma-tailored ZnNi-layered double hydroxides with ultrashort processing for supercapacitors Designing effective strategies for developing nanoarchitectures with high energy storage capabilities remains a significant challenge in advanced supercapacitors. Among the emerging electrode materials for supercapacitors, layered double hydroxides (LDHs) are particularly promising due to their tunable structures. However, their low conductivity and delayed ion transport make them challenging to use as a non-compound electrode for widespread applications. Herein, we demonstrate a fast surface engineering process of LDH to improve its energy storage capabilities using environmentally friendly plasma techniques to overcome these limitations. The effect of sulfur and hydrogen plasma-based surface engineering on improving electrochemical reactions was systematically investigated. The surface and structural analysis of the materials revealed that fast plasma processing improves structural quality, creates structural defects and defines structures, all of which will enhance ion transport and electronic conductivity. By introducing surface activation functional groups on the ZnNi-LDH anosheet-like structures, the charge-storage capacity of LDH was significantly improved without using hazardous chemicals or time-consuming processes. As an electrode for a supercapacitor, the plasma-tailored ZnNi-LDH electrode delivers a high specific capacitance of 856 F g −1 at 1 A g −1 (385C g −1 at 1 A g −1 ) with improved rate capability and cycling stability. An S-LDH//AC asymmetric cell prototype is fabricated to assess practical application and exhibits an energy density of 16 Wh kg −1 and a power density of 572 W kg −1 , with outstanding capacitance retention after 5000 cycles. Such a sustainable plasma surface tailoring approach offers a potential path towards using LDH-based stand-alone electrodes for next-generation supercapacitors. • A rapid (<20s) plasma-surface engineering for fine-tuning ZnNi-LDH surface. • Plasma surface engineering improves the structural quality and morphology of LDH. • A sixfold capacitance increase achieved by sulfur plasma-treated LDH (385C/g at 1 A/g). Supercapacitor ; Layered double hydroxides ; Capacitance ; Electrode ; Energy storage ; Electrochemistry ; Power density ; Surface engineering ; Specific surface area Supercapacitor Materials and Fabrication ; Layered Double Hydroxides Synthesis and Applications ; Advancements in Battery Materials
Authors: Rushiraj P. Bhosale | Sambhaji S. Kumbhar | Shraddha B. Bhosale | Amar M. Patil | Seong Chan Jun | D. S. Gaikwad | Umakant M. Patil | C.D. Lokhande | V.S. Jamadade
Source: Advanced Sustainable Systems (article, 2025-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

3D Controlled Growth of Binder‐Free Manganese Ferrite Electrodes for High‐Performance Hybrid Supercapacitor Device Abstract The remarkable electrochemical features and promise for improved performance of binder‐free manganese ferrite have attracted a lot of research interest in hybrid energy storage devices. The fine‐tuning of preparative parameters has a significant impact on energy‐storing performance, with deposition time appearing as a crucial parameter in enhancing their electrochemical properties. This work offers a simple and scalable method for the preparation of manganese ferrite with varying deposition times using chemical bath deposition (CBD). Varying deposition time results in a transformation from the manganese ferrite hydrate (MnFe 2 O 4 .H 2 O) to manganese ferrite (MnFe 2 O 4 ) cubic structure and alteration in morphology from tetrahedral crystals to octahedral‐like in MnFe 2 O 4 series thin films (C‐MFO). The MnFe 2 O 4 electrode with an optimal deposition time of 7 h (C‐MFO3) sample, featuring a cube‐like morphology, achieves a maximum specific capacitance ( C s) of 491.2 F g −1 at 1.5 A g −1 , maintaining 81.1% retention. Furthermore, the constructed hybrid supercapacitor device (HSD) exhibits a high C s of 73.3 F g −1 , along with a specific energy (SE) of 36.7 Wh kg −1 at a specific power (SP) of 1.7 kW kg −1 . This work introduces a scalable method for producing binder‐free manganese ferrite electrodes, suitable for use as cathodes in hybrid energy storage devices for practical applications. Supercapacitor ; Materials science ; Manganese ; Electrode ; Ferrite (magnet) ; Composite material ; Metallurgy ; Capacitance ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Nanomaterials for catalytic reactions
Authors: Yatramohan Jana | Anwesha Biswas | Dinabandhu Halder | Shankhanil Sarkar | Czesław Rudowicz
Source: Journal of Solid State Chemistry (article, 2025-02-04)
Field: Materials Science — Materials Chemistry

Exploring crystal field influences on optical spectra of 3d7 (Ni3+ vs Co2+) ions in cubic pyrochlores A2Ti2O7 (A = Y, Gd) and layered-hexagonal MCl2 (M = Cd, Mg) for potential optoelectronic applications Ion ; Hexagonal crystal system ; Crystallography ; Spectral line ; Crystal structure ; Field (mathematics) ; Materials science ; Optical spectra ; Crystal (programming language) ; Chemistry ; Physics ; Mathematics ; Computer science Nuclear materials and radiation effects ; Advanced Condensed Matter Physics ; Luminescence Properties of Advanced Materials