jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Narayani Prasad Kar | Junyi Lin | Ashkan HassankhaniRad | Wei Li | Alaa R. Aboushanab | Ying Li | Jingjing Sun
Source: Smart Materials in Medicine (article, 2025-10-04)
Field: Materials Science — Biomaterials

Smart polymeric nanoparticles for targeted delivery and microenvironment-responsive therapy in pancreatic cancer Pancreatic ductal adenocarcinoma (PDAC) is among the most lethal malignancies, characterized by aggressive biology, a dense fibrotic and immunosuppressive microenvironment, and profound resistance to standard therapies. Smart polymeric nanoparticles (SPNs), engineered to sense and respond to biological cues, present a transformative approach to overcome these barriers. This review highlights recent advances in SPNs tailored for PDAC, including systems designed to actively target tumor cells, cancer-associated fibroblasts (CAFs), and cancer stem cells (CSCs), thereby enhancing selective drug delivery and efficacy. SPNs also remodel the desmoplastic stroma or deliver matrix-modulating agents to improve tumor penetration. Furthermore, stimuli-responsive SPNs exploit the unique tumor microenvironment (TME) of PDAC, leveraging pH, hypoxia, or enzymatic triggers to achieve controlled, localized drug release. Beyond these strategies, SPNs have been developed to reprogram tumor immunity, modulate metabolic pathways, and enable precision gene therapy or combination treatments. Incorporating chronotherapy principles, future SPNs are capable of synchronizing drug release with circadian rhythms to maximize therapeutic windows while minimizing toxicity. Emerging concepts, such as integrating biosensors for real-time endogenous signal detection or applying AI-driven design to optimize SPN properties, underscore the future potential of these systems. Together, these multifaceted strategies position SPNs as a powerful platform to tackle the formidable challenges of PDAC and advance toward personalized cancer care. Pancreatic cancer ; Drug delivery ; Tumor microenvironment ; Stroma ; Cancer ; Nanocarriers ; Pancreatic ductal adenocarcinoma ; Nanomedicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Bhawna Sahni | Yao Zhao | Zhen Li | Rajeev Dutt | Patrizio Graziosi | Neophytos Neophytou
Source: Materials Horizons (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thermoelectric transport and the role of different scattering processes in the half-Heusler NbFeSb We perform an <i>ab initio</i> computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the full energy/momentum/band dependence of all relevant electronic scattering rates, <i>i.e.</i> with acoustic phonons, non-polar optical phonons (intra- and inter-valley), polar optical phonons (POP), and ionized impurity scattering (IIS). We use a highly efficient and accurate computational approach, where the scattering rates are derived using only a few <i>ab initio</i> extracted matrix elements, while we account fully for intra-/inter valley/band transitions, screening from both electrons and holes, and bipolar transport effects. Our computed thermoelectric power-factor (PF) values show good agreement with experiments across densities and temperatures, while they indicate the upper limit of PF performance for this material. We show that the polar optical phonon and ionized impurity scattering (importantly including screening), influence significantly the transport properties, whereas the computationally expensive non-polar phonon scattering part (acoustic and non-polar optical) is somewhat weaker, especially for electrons, and at lower to intermediate temperatures. This insight is relevant in the study of half-Heusler and other polar thermoelectric materials in general. Although we use NbFeSb as an example, the method we employ is material agnostic and can be broadly applied efficiently for electronic and thermoelectric materials in general, with more than 10× reduction in computational cost compared to fully <i>ab initio</i> methods, while retaining <i>ab initio</i> accuracy. Thermoelectric effect ; Boltzmann equation ; Boltzmann constant ; Scattering ; Materials science ; Ab initio ; Condensed matter physics ; Transport theory ; Thermoelectric materials ; Ab initio quantum chemistry methods ; Statistical physics ; Physics ; Thermodynamics ; Quantum mechanics Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; Intermetallics and Advanced Alloy Properties
Authors: Hao-De Dong | Mingxi Chen | Peng Zhang | Mingyang Qin | Mei Shen | X.‐D. Xiang
Source: The Innovation Materials (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Ultrafast isothermal measurement of time-temperature-transition curve for critical nucleation in amorphous matrix &lt;p&gt;The “nature of glassy substance”, one of the top ten physics challenges of the century, requires understanding of non-equilibrium amorphous-to-crystalline phase transitions. The Time-Temperature-Transition (TTT) curve defines the critical phase transition conditions and offers a systematic framework to address this question. However, current TTT curve measurements are constrained by low heating rates (&lt; 10&lt;sup&gt;6&lt;/sup&gt; K/s), which limit data acquisition for most materials. This study developed an innovative pulsed laser isothermal heating method for in-depth TTT curve characterization. Heating rates exceeding 10&lt;sup&gt;11&lt;/sup&gt;K/s and isothermal durations ranging from 10&lt;sup&gt;−9&lt;/sup&gt; s to 10&lt;sup&gt;−5&lt;/sup&gt; s were achieved. A comprehensive Time–Temperature–Transition (TTT) curve, featuring a nose time &lt;inline-formula&gt;&lt;tex-math id="M5"&gt;$ {t}_{N}^{*} $&lt;/tex-math&gt;&lt;/inline-formula&gt; as short as 8 × 10&lt;sup&gt;−8&lt;/sup&gt; s, for the prototype phase-change memory material Ge&lt;sub&gt;2&lt;/sub&gt;Sb&lt;sub&gt;2&lt;/sub&gt;Te&lt;sub&gt;5&lt;/sub&gt;, was experimentally constructed, and key non-equilibrium thermodynamic properties were derived through quantitative TTT curve model analysis. Notably, the transition temperature &lt;inline-formula&gt;&lt;tex-math id="M8"&gt;$ {T}_{0} $&lt;/tex-math&gt;&lt;/inline-formula&gt;, which marks the quantitative boundary between the amorphous liquid phase and the amorphous solid phase, has been precisely determined for Ge&lt;sub&gt;2&lt;/sub&gt;Sb&lt;sub&gt;2&lt;/sub&gt;Te&lt;sub&gt;5&lt;/sub&gt; as 206.54 K.&lt;/p&gt; Amorphous solid ; Isothermal process ; Phase transition ; Curve fitting ; Phase (matter) ; Nucleation ; Quenching (fluorescence) ; Binodal ; Melting curve analysis Phase-change materials and chalcogenides ; Metallic Glasses and Amorphous Alloys ; Metallurgical and Alloy Processes
Authors: Tadeusz Inglot
Source: Structural Chemistry (article, 2025-07-12)
Field: Chemistry — Organic Chemistry

Integrated spectroscopic and computational study of piroctone olamine and its interactions with selected protein targets Piroctone olamine, an antifungal agent used in anti-dandruff cosmetics, was studied to characterize its structure and physicochemical properties, along with its complex with 2-amino-1-ethanol. Using DFT methods, geometry optimization and calculations of thermodynamic, electronic, and reactivity parameters were performed. Spectroscopic techniques (FTIR, Raman, UV–Vis, and spectrofluorimetry) supported experimental data interpretation. Molecular docking and dynamics simulations revealed stable piroctone-protein interactions, indicating potential pharmacological relevance beyond antifungal activity. This research enhances understanding of 1-hydroxy-2-pyridinone derivatives and their broader therapeutic potential. Chemistry ; Computational chemistry ; Stereochemistry Free Radicals and Antioxidants ; Molecular spectroscopy and chirality ; Photoreceptor and optogenetics research
Authors: Luis Abraham García Hernández | Cuauhtemoc Benixoo Guzmán-Hernández | Goldie Oza
Source: Journal of Nanoparticle Research (article, 2025-10-21)
Field: Materials Science — Materials Chemistry

Magnetic properties of CoFe$$_{2}$$O$$_{4}$$ nanoparticles: experimental characterization and numerical analysis using the Ising model Abstract In this work, we synthesized superpara-magnetic cobalt ferrite (CoFe $$_{2}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mmultiscripts> <mml:mrow/> <mml:mn>2</mml:mn> <mml:mrow/> </mml:mmultiscripts> </mml:math> O $$_{4}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mmultiscripts> <mml:mrow/> <mml:mn>4</mml:mn> <mml:mrow/> </mml:mmultiscripts> </mml:math> ) magnetic nanoparticles using the co-precipitation method and performed a comprehensive structural and magnetic characterization. Structural characterization techniques, including X-ray diffraction, Raman spectroscopy, and HRTEM, confirmed the formation of an inverse spinel structure with a lattice parameter of $$a = 8.41$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>a</mml:mi> <mml:mo>=</mml:mo> <mml:mn>8.41</mml:mn> </mml:mrow> </mml:math> Å and an average crystallite size of $$D= 17.7\pm 6.5$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>D</mml:mi> <mml:mo>=</mml:mo> <mml:mn>17.7</mml:mn> <mml:mo>±</mml:mo> <mml:mn>6.5</mml:mn> </mml:mrow> </mml:math> nm. Raman peak fitting revealed broadened modes, consistent with phonon confinement effects. SQUID magnetometry confirmed superparamagnetic-like behavior of the nanoparticles at room temperature, characterized by low coercivity and remanence, with a blocking temperature of 210 K and saturation magnetization of $$M_{s}=51$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>M</mml:mi> <mml:mi>s</mml:mi> </mml:msub> <mml:mo>=</mml:mo> <mml:mn>51</mml:mn> </mml:mrow> </mml:math> emu/g. Complementing the experimental work, we implemented a two-dimensional Ising model through Monte Carlo simulations to analyze the magnetic response within the nanoparticle system. Coercivity ; Raman spectroscopy ; Ising model ; Monte Carlo method ; Spinel ; Magnetometer ; Crystallite ; Nanoparticle ; Superparamagnetism ; Magnetization Magnetic Properties and Synthesis of Ferrites ; Magnetic properties of thin films ; Iron oxide chemistry and applications
Authors: Máté Dobó | Gergely Molnár | Ali Mhammad | Gergely Dombi | Arash Mirzahosseini | Zoltán‐István Szabó | Gergő Tóth
Source: International Journal of Molecular Sciences (article, 2025-07-25)
Field: Chemistry — Spectroscopy

Enantioseparation of Proton Pump Inhibitors by HPLC on Polysaccharide-Type Stationary Phases: Enantiomer Elution Order Reversal, Thermodynamic Characterization, and Hysteretic Effect The separation of three proton pump inhibitors (omeprazole, lansoprazole, and rabeprazole) as exemplified molecules containing chiral sulfoxide groups was investigated in polar organic liquid chromatographic mode on seven different polysaccharide stationary phases (Chiralcel OD and OJ; Chiralpak AD, AS, and IA; Lux Cellulose-2 and -4). Different alcohols, such as methanol, ethanol, 1-propanol, 2-propanol, and their combinations, were used as eluents. After method optimization, semi-preparative enantioseparation was successfully applied for the three proton pump inhibitors to collect the individual enantiomers. A detailed investigation was conducted into elution order reversal, thermodynamic parameters, the effect of eluent mixtures, and the hysteresis of retention time and selectivity. Using Chiralpak AS, containing the amylose tris[(S)-α-methylbenzylcarbamate] chiral selector, the separation of the investigated enantiomers was achieved in all four neat eluents, with methanol providing the best results. In many cases, a reversal of the enantiomer elution order was observed. In addition to chiral-selector-dependent reversal, eluent-dependent reversal was also observed. Notably, even replacing methanol with ethanol altered the enantiomer elution order. Both enthalpy- and entropy-controlled enantioseparation were also observed in several cases; however, temperature-dependent elution order reversal was not. The hysteresis of retention and selectivity was further investigated on amylose-type columns in methanol-2-propanol and methanol-ethanol eluent mixtures. The phenomenon was observed on all amylose columns regardless of the eluent mixtures employed. Hystereticity ratios were calculated and used to compare the hysteresis behaviors of different systems. Multivariate statistical analysis revealed that Chiralpak AS exhibited the most distinct enantioselective behavior among the tested columns, likely due to the absence of a direct connection between the carbamate moiety and the aromatic substituent. The present study aided in understanding the mechanisms leading to enantiomer recognition, which is crucial for developing new chiral stationary phases and chiral HPLC method development in general. Chemistry ; Elution ; Chromatography ; Enantiomer ; Methanol ; Column chromatography ; High-performance liquid chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Chemical and Physical Properties in Aqueous Solutions
Authors: Kate Prichard | Suzuka Yamamoto | Yuna Shimadate | Kosuke Yoshimura | Barbara Bartholomew | Jayne Gilbert | Jennette A. Sakoff | Robert J. Nash | Atsushi Kato | Michela I. Simone
Source: Pharmaceuticals (article, 2025-08-29)
Field: Chemistry — Organic Chemistry

Borylated Five-Membered Ring Iminosugars: Synthesis, Spectroscopic Analysis, and Biological Evaluation for Glycosidase Inhibition and Anticancer Properties for Application in Boron Neutron Capture Therapy (BNCT)—Part 1 <b>Background/Objectives</b>: This article reports pyrrolidine iminosugars of L-gulose absolute stereochemical configuration that are functionalised via <i>N</i>-alkylation to bear boronate ester and boronic acid pharmacophores. Inclusion of boron pharmacophores has been shown to reduce toxicity profiles of drugs and can expand the range of interactions between drugs and target enzymes. <b>Methods:</b> The synthetic development, detailed spectroscopic analysis, and biological investigation against glycosidase enzymes and cancer cell lines of these novel five-membered ring iminosugars are reported. <b>Results:</b> This family of iminosugars displays selective, moderate-to-weak inhibition (IC<sub>50</sub>s = 133-501 μM) of β-d-galactosidase (bovine liver) and emerging inhibition of β-d-glucosidases (almond) and (bovine liver). The boronic acid pharmacophore may be suitable for the management of lysosomal storage disorders to support the restoration of biological activity of mutant enzymes via the chaperone-mediated therapy approach. From a structure-activity perspective, the cancer screening revealed slight growth inhibition in a panel of cancer cell lines, with A2780 ovarian carcinoma cells showing the strongest response across all compounds. Beyond the growth inhibition capabilities, the real therapeutic potential of these borylated drugs lies in their switch-on/switch-off activation under BNCT radiotherapeutic conditions. <b>Conclusions:</b> This is an important novel family of drug leads capable of interacting with drug targets via intermolecular and intramolecular interactions, changing shape and electronics. Introduction of organic boron atoms to organic molecules presents significant synthetic and purification challenges, as well as analysis of the equilibria that arise in aqueous systems. We provide a methodology to achieve all this and introduce boron pharmacophores onto carbohydrate scaffolds in a systematic manner to facilitate a more widespread adoption of boron pharmacophores. Neutron capture ; Ring (chemistry) ; Boron ; Chemistry ; Combinatorial chemistry ; Radiochemistry ; Pharmacology ; Medicine ; Organic chemistry Carbohydrate Chemistry and Synthesis ; Peptidase Inhibition and Analysis ; Biochemical and Molecular Research
Authors: Guorui Wang | Xiqi Wu | Shuai Han | Zhaoheng Zhang | Yafei Wang | Jiahao Li | Zhao Zhang | Dong Wang | Xinshuai Peng | Yanchao She | Xiang Gao | Chongjian Zhou | Zhong Zhang
Source: Research Square (preprint, 2025-10-21)
Field: Materials Science — Polymers and Plastics

Rejuvenation of Mechanical Fatigue Resistance in Two-dimensional Ferroelectric CuInP2S6 by Reversing Ionic Motion Ferroelectricity ; Ionic bonding ; Reversing ; van der Waals force ; Actuator ; Lever ; Stress (linguistics) ; Robustness (evolution) Conducting polymers and applications ; Ferroelectric and Piezoelectric Materials ; 2D Materials and Applications
Authors: Eiji Sugiyama
Source: Chromatography (article, 2025-01-23)
Field: Chemistry — Spectroscopy

Chiral Discrimination Using Ion Mobility Spectrometry and Their Applications to Chemical and Biological Studies Ion mobility spectrometry (IMS) has become an analytical technique for rapid chiral discrimination, offering significant potential to accelerate various studies such as drug discovery, clinical diagnostics, and bioimaging. This review highlights recent advancements in chiral discrimination using IMS, based on studies published from 2006 to 2024. The methods are categorized into three main approaches: (1) direct separation in a chiral environment, (2) non-covalent complexation, and (3) diastereomeric separation using a covalently bonded chiral tag (chiral derivatization). For each approach, landmark studies are discussed with emphasis on critical notes such as selection of the additive and the ion form for efficient separation. Subsequently, representative applications of chiral derivatization to asymmetric catalyst development, rapid bioanalysis, and biomolecular imaging are explained in detail. The enantioselective imaging of chiral metabolites is more challenging than others but attracts growing interest from biologists and analytical chemists, making the description regarding on-tissue charged chiral derivatization, which improves ionization efficiency and separation of analyte, particularly relevant. Independent studies have demonstrated that IMS, under optimized conditions, can achieve performance comparable to high-performance liquid chromatography (HPLC) in determining enantiomeric excess. Considering higher throughput and simplicity of IMS over HPLC, further instrumental and/or chemical advancements would make IMS a more versatile technique for chiral discrimination. Ion-mobility spectrometry ; Chemistry ; Mass spectrometry ; Chromatography ; Ion ; Organic chemistry Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Mubashir A. Kharadi | Ibrahim Mahariq
Source: Scientific Reports (article, 2025-10-15)
Field: Materials Science — Materials Chemistry

GaN/WS2 trilayer heterostructure with tunable band alignment via polarization The functional potential and charge-carrier dynamics in van der Waals heterostructures are critically influenced by their electronic band alignment. This alignment can be reconfigured by exploiting spontaneous out-of-plane polarization-induced shifts in the surface energy bands of individual layers. Using density functional theory (DFT), we systematically study how polarization orientation in a two-dimensional buckled GaN layer governs the electronic structure of GaN/WS₂ heterostructures. Simulations reveal that reversing the GaN layer's polarization direction directly modifies the relative band edge positions of the constituent materials, enabling controllable transitions between type-I and type-II band alignments. Such inherent adjustability, when synergized with externally applied electric fields, provides a dual mechanism for on-demand bandgap and alignment tuning with reduced energy consumption. Enhanced interlayer coupling in these heterostructures also enhances light absorption efficiency, exhibiting higher absorption coefficients and a wider spectral response range than isolated WS₂ and GaN monolayers. These tailored optoelectronic properties highlight GaN/WS₂ heterostructures as adaptable candidates for advanced photonic and electronic devices. Heterojunction ; Polarization (electrochemistry) ; Band gap ; Density functional theory ; Electronic band structure ; van der Waals force ; Photonic crystal ; Photonics 2D Materials and Applications ; MXene and MAX Phase Materials ; GaN-based semiconductor devices and materials
Authors: Sabrina Wahler
Source: Propellants Explosives Pyrotechnics (article, 2025-04-07)
Field: Materials Science — Materials Chemistry

Putting an End to the Handcuffs of the Periodic Table: Using Atomic Features for Predicting Detonation Velocity ABSTRACT In this study, a Gaussian process regressor is used to predict the detonation velocity. As features atomic values were used, which allows the application of the model to explosives of any elemental compositions. This approach does not require reparameterization for every element and can provide useful estimations for the detonation velocity of explosives. For initial validation purposes, this study will interpolate from materials containing elements from the first and second periods to explosives‐containing materials in the third period. Detonation ; Table (database) ; Physics ; Computer science ; Chemistry ; Database ; Explosive material Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure ; Energetic Materials and Combustion
Authors: Manuel Lozano‐García | Luis Estrada | Roger Rosselló Román | R. Jané | Andrej Trampuž | Christian Morgenstern
Source: Journal of Orthopaedic Research® (article, 2025-07-13)
Field: Chemistry — Physical and Theoretical Chemistry

A Machine Learning Approach to Microcalorimetric Pattern Classification of Pathogens in Synovial Fluid Isothermal microcalorimetry (IMC) is a promising tool for diagnosing periprosthetic joint infection (PJI), based on real-time measurement of growth-related heat production of pathogens, and faster than conventional microbial cultures. However, the feasibility of identifying specific pathogens in clinical samples using IMC has yet to be proven. This study implements machine learning and transfer learning convolutional neural network (CNN) models to detect and identify pathogens causing PJI, using IMC data alone. IMC data were obtained from synovial fluid samples, including 174 aseptic samples and 239 PJI samples containing five different bacterial strains. XGBoost, multi-layer perceptron, support vector machine, random forest, and three transfer learning CNN models were implemented to detect PJI and identify five bacterial strains in PJI samples. The binary XGBoost classifier yielded a 100% accuracy in PJI detection, whereas the multiclass XGBoost classifier and the combined transfer learning CNN classifier reached an overall accuracy of 90.3% and 91.5%, respectively, in PJI identification, with biological significance of extracted features in the XGBoost model facilitating its interpretability and usage in clinical practice. The strain with the lowest recall (83.3%) was PA, whereas SE was the strain with the lowest precision (78.9%). The results demonstrate the feasibility of automatic detection and identification of pathogens causing PJI using their IMC growth patterns and machine learning models. This adds a critical missing feature to IMC, contributing to accelerating the diagnosis of PJI and the selection of antibiotic therapy. Artificial intelligence ; Support vector machine ; Machine learning ; Random forest ; Naive Bayes classifier ; Interpretability ; Transfer of learning ; Pattern recognition (psychology) ; Computer science thermodynamics and calorimetric analyses ; Orthopedic Infections and Treatments ; Viral Infections and Immunology Research