jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zoran Glasovac | Davor Margetić | Ivana Antol
Source: Journal of Computational Chemistry (article, 2025-02-03)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit The Gibbs energies of protonation (ΔG<sub>p</sub>) and the basic photophysical properties for single-benzene fluorophores (SBFs) containing guanidine and/or amino subunits and the changes that occur upon protonation were modeled by the TDDFT approach. The calculated ΔG<sub>p</sub> energies for amino SBFs in the S<sub>1</sub> state range from 985 to 1100 kJ mol<sup>-1</sup> which are below the values for guanidines. The protonation of the guanidine-SBFs induces a hypsochromic shift of the absorption and the emission maxima with the Stokes shift of > 100 nm in both cases. Isomerization through the ESIPT process is less probable than in amino-SBFs due to the unfavorable thermodynamics. Still, if it occurs, it leads to a strong red shift of the emission by > 150 nm. Aromaticity indices point to strong antiaromatic character of the examined guanidino-SBFs in the FC region which decreases upon geometrical relaxation and ESIPT. The excited state proton transfer occurs in guanidine-SBF/phenol complexes in the S<sub>1</sub> state, stabilizing CT states and fluorescence quenching. Guanidine ; Protonation ; Chemistry ; Stokes shift ; Quenching (fluorescence) ; Photochemistry ; Diazine ; Excited state ; Fluorescence ; Crystallography ; Stereochemistry ; Organic chemistry ; Ion ; Atomic physics Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry
Authors: Emilie B. Guidez
Source: Molecules (article, 2025-04-29)
Field: Chemistry — Physical and Theoretical Chemistry

Decrypting the Unusual Structure and σ-Hole Interactions of the XC(NO2)3 (X=F, Cl, Br, and I) Compounds Using Quasi-Atomic Orbitals This work reports the quasi-atomic orbital analysis of the XC(NO<sub>2</sub>)<sub>3</sub> (X=F, Cl, Br, and I) compounds and shows that the interactions between the C-N σ bonds and the lone electron pairs on the halogen atom and oxygen atoms of the nitro groups may contribute to the unusually short C-X distances observed. While the presence of a σ-hole on the halogen atom of the XC(NO<sub>2</sub>)<sub>3</sub> compound may not be obvious from the electron density distribution, an analysis of the intermolecular forces of the NH<sub>3</sub>--XC(NO<sub>2</sub>)<sub>3</sub> complexes suggests a σ -hole interaction between the nitrogen lone pair and halogen atom X (X=Cl, Br, and I) in the linear N--X-C configuration, where electrostatics and exchange forces dominate. The linear N--X-C bond in these systems is shown to have a noticeable covalent character, which is captured in the polarization energy term. Complexation with the ammonia nucleophile is shown to affect the electronic structure of the entire compounds, notably the oxygen/halogen lone electron pairs interactions with the C-N σ bonds. Lone pair ; Chemistry ; Halogen ; Crystallography ; Intermolecular force ; Atomic orbital ; Atom (system on chip) ; Covalent bond ; Halogen bond ; Electron pair ; Density functional theory ; Computational chemistry ; Molecule ; Electron ; Physics ; Alkyl Crystallography and molecular interactions ; Inorganic Fluorides and Related Compounds ; Advanced Chemical Physics Studies
Authors: Sani Ega Priani | Anis Yohana Chaerunisaa | Gofarana Wilar | Iyan Sopyan
Source: Drug Design Development and Therapy (article, 2025-09-01)
Field: Chemistry — Organic Chemistry

Formulation Strategies for Ezetimibe and Its Combinations: Advancing Biopharmaceutical and Therapeutic Potential Ezetimibe is a cholesterol absorption inhibitor widely used in the treatment of dyslipidemia. However, its clinical efficacy is limited by poor aqueous solubility and low oral bioavailability. Therapeutic guidelines on dyslipidemia recommend ezetimibe as an adjunct or alternative to statins, particularly in patients who are intolerant to high-dose statins or have inadequate LDL-C reduction. This review summarizes recent advances in ezetimibe formulations, including single-active and combination systems, and discusses their effects on solubility, pharmacokinetics, and therapeutic outcomes. The analysis is based on literature published within the last decade (2015-2025) from reputable scientific databases. Advanced strategies such as solid-state modification, particle size reduction, and lipid or surfactant-based delivery systems have significantly enhanced drug dissolution. In vivo studies report relative bioavailability improvements of approximately 120 to 800% compared to pure drug suspensions/marketed products, translating into favorable pharmacodynamic profiles. Beyond single-active systems, innovative co-delivery with statins such as simvastatin, atorvastatin, rosuvastatin, and lovastatin has demonstrated added pharmacological synergy and supports the development of fixed-dose combination products. Collectively, these advances provide strong evidence that optimized ezetimibe formulations in single-active or combination systems have strong potential to improve the biopharmaceutical profile and future therapeutic application in dyslipidemia management. Ezetimibe ; Biopharmaceutical ; Dyslipidemia ; Drug ; Bioavailability ; Dosing ; Solid lipid nanoparticle ; Combination therapy ; Clinical trial Synthesis of β-Lactam Compounds ; Computational Drug Discovery Methods ; Click Chemistry and Applications
Authors: Xu Liu | Yubo Yao | Bowen Zhang | Lingling Zhao | Yiheng Yan | Changli Sun | Siqi Liu | Jian Wu | Tao Cheng | Chengfang Liu | Wen‐Yong Lai
Source: Nano Research (article, 2025-09-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polyimide covalent organic frameworks as pseudocapacitor electrode materials for stretchable supercapacitors To meet the growing needs of flexible and wearable electronics, stretchable energy storage devices—especially supercapacitors (SCs)—have become a key focus in advanced energy storage research. However, achieving both mechanical stretchability and high capacitance in SC still faces great challenges, and the crucial factors lie in creating superior electrode materials that exhibit high electrochemical performance as well as excellent mechanical stretchability. Covalent organic frameworks (COFs) possess considerable potential as electrode materials for SCs by virtue of stable organic frameworks, open channels and designable functional groups. Nevertheless, their applications in flexible SCs are greatly hindered by their rigid characteristics. Here a novel COFs@conductive polymer hydrogels (CPHs)@poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT: PSS) complexes, which integrate the pseudocapacitance of PDI-TAPA COF, mechanical stretchability of hydrogels and high conductivity of PEDOT:PSS, has been developed as stretchable electrode of SCs. Physically cross-linked PEDOT nanofibers, with their interlinked and entangled architecture, collectively boost mechanical, electrical, and electrochemical performance. The COFs@CPHs @PEDOT:PSS simultaneously demonstrates outstanding mechanical stretchability, high electrical behaviors, and superior swelling characteristics. The resulting SC exhibits advantages of simple structures, facile assembly processes, high specific capacitance, excellent cycling stability, and arbitrary deformation, which holds great application prospects for wearable electronic products. Owing to its uncomplicated structure, ease of production, high energy storage capacity, robust cycling performance, and adaptability to deformation, this fabricated SC is well-suited for next-generation wearable technologies. Pseudocapacitor ; Supercapacitor ; Polyimide ; Materials science ; Nanotechnology ; Electrode ; Covalent bond ; Capacitance ; Chemistry ; Organic chemistry ; Layer (electronics) Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Covalent Organic Framework Applications
Authors: Shuping Wang | Jun Lan | Zhiqiang Ren | Yingbo Lu | Jianying Huang | Zibin Zhang | Guping Tang | Lijun Liang | Shijun Li | H.L. Bai
Source: Advanced Functional Materials (article, 2025-05-23)
Field: Materials Science — Biomaterials

Molecular Dynamics Simulations of Hybrid Cell Membrane‐Coated Porphyrin Nanoparticles for Enhanced Photochemotherapy of Breast Cancer Abstract The construction of a bionic membrane drug delivery system introduces new opportunities and challenges for cancer treatment. Cell membrane‐coated nanoparticles can maintain inherent cellular properties, such as homologous homing, and enhance the stability of nanoparticles in a complex blood environment. In this study, a porphyrin carrier (Por) is designed and synthesized to assemble with doxorubicin (Dox) to construct Dox‐Por nanomicelles guided by computational simulations. The mouse breast cancer cell membrane (4T1‐M) and red blood cell membrane (RBC‐M) are fused to create a hybrid biomimetic membrane (TRM), which is subsequently camouflaged on Dox‐Por, resulting in Dox‐Por@TRM. This construct exhibits high drug loading, specific self‐recognition of 4T1 cells, and prolonged blood circulation time. Both in vitro and in vivo anti‐tumor assessments demonstrates that Dox‐Por@TRM has enhanced combination therapy effects and can eliminate subcutaneous tumors with a single dose and three laser irradiations. These findings provide a feasible and effective strategy for the combined therapy of photodynamic and chemotherapy. Materials science ; Porphyrin ; Molecular dynamics ; Nanoparticle ; Nanotechnology ; Membrane ; Dynamics (music) ; Breast cancer ; Cancer ; Photochemistry ; Computational chemistry ; Medicine Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Alexander C. Brannan | Nguyen Le Phuoc | Mikko Linnolahti | Alexander S. Romanov
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Deep-blue thermally activated delayed fluorescence of a CF3-substituted carbene–metal–amide complex A gold-based carbene-metal-amides (CMA) complex, BICAuBGCF3, with a 2-(trifluoromethyl)-benzoguanidine amide (L) ligand was prepared in good yields and characterized. The CF<sub>3</sub>-substituted amide donor ligand resulted in a 0.27 eV stabilization of the highest occupied molecular orbital (HOMO) and a wide energy gap of 2.97 eV. In fluid media, the complex experiences dynamic behavior between two isomeric forms, which reduces the blue luminescence quantum yield to 43%. In the solid state, the complex shows bright deep-blue thermally activated delayed fluorescence at 432 nm with 60% luminescence quantum yield owing to a small singlet triplet energy gap (Δ<i>E</i><sub>ST</sub>) down to 54 meV. Radiative rates (<i>k</i><sub>r</sub>) were calculated to be up to 1.4 × 10<sup>6</sup> s<sup>-1</sup> in amorphous polystyrene media, demonstrating the BICAuBGCF3 complex as a p<sub><i>r</i></sub>omising material for optoelectronic applications. Carbene ; Amide ; Fluorescence ; Metal ; Photochemistry ; Chemistry ; Polymer chemistry ; Organic chemistry ; Catalysis ; Optics ; Physics Catalytic Cross-Coupling Reactions ; Organic Light-Emitting Diodes Research ; Fluorine in Organic Chemistry
Authors: Yunhui Zhang | Jing-Lin Liu | Tao Wang | Kean Zhu | Yifan Gu | Zi-Hao Wang | Meng Zhang | Zijian Xu | Zhenhua Chen | Haitao Li | Wei Jin
Source: Advanced Science (article, 2025-04-01)
Field: Materials Science — Materials Chemistry

Multivariate Covalent Organic Frameworks for High‐Performance Ammonia Nitrogen Separation: Structure‐Property‐Function Relationships Adsorption-based separation of cationic pollutants, typically ammonia nitrogen (NH<sub>4</sub> <sup>+</sup>-N), from water holds great potential for environmental decontamination and resource recycling. However, NH<sub>4</sub> <sup>+</sup> is more challenging to adsorb than other cations due to its stable structure and relatively large ionic radius. In this study, a "multivariate" synthetic strategy is applied to construct covalent channels through rational encoding sulfonic acid groups to enhance NH<sub>4</sub> <sup>+</sup> adsorption and to investigate the structure-property-function relationships of sulfonated covalent organic frameworks (COFs). The optimal sulfonic acid group density is 50%, with an adsorption capacity of 17.09 mg g<sup>-1</sup> and an equilibrium time of 5 min, far surpassing most adsorbents. The crystallinity of COFs significantly enhances both adsorption capacity and kinetics. Surface area and hydrophilicity primarily increaseadsorption capacity, with minimal influence on kinetics. In contrast, a large pore size correlates negatively with adsorption capacity but facilitates kinetics. N K-edge near-edge X-ray absorption fine structure spectroscopy validates atomic-level adsorption mechanisms of ion exchange between NH<sub>4</sub> <sup>+</sup> and Na<sup>+</sup> at the -SO<sub>3</sub>Na site and the formation of hydrogen bonds (N─H─N and N─H─O) between H of NH<sub>4</sub> <sup>+</sup> and pyrrolic N as well as O of carbonyl on COFs. This study provides directions for designing ultrafast and high-capacity adsorbents for cation capture. Adsorption ; Covalent bond ; Chemistry ; Kinetics ; Covalent organic framework ; Hydrogen bond ; Chemical engineering ; Ion exchange ; Inorganic chemistry ; Crystallinity ; Ion ; Organic chemistry ; Molecule ; Crystallography Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Dennis Fritzler | Cui Wang
Source: ChemPhotoChem (article, 2025-04-27)
Field: Materials Science — Materials Chemistry

Luminescent Dinuclear Chromium(III) Complexes with Ferromagnetic Exchange Interactions Recent advances with luminescent mononuclear chromium(III) complexes have provided important molecular design guidelines for enhancing their photoluminescence properties. Applying these modern aspects of coordination chemistry to dinuclear Cr III complexes, which are mostly not luminescent but show interesting magnetic properties, seems attractive for exploring functional coordination compounds with magnetic exchange interactions and light‐induced activity. In this concept, the key structural requirements for dinuclear Cr III complexes with ferromagnetic exchange interactions and with photoluminescence properties, respectively, are analyzed. Rational merger of these key magneto‐optical–structural correlations leads to new types of dinuclear Cr III complexes with ferromagnetic coupling and room temperature luminescence, and their photophysical properties make them promising photosensitizers for energy transfer. These design concepts open the door of exploring novel dinuclear Cr III complexes, which can allow the crosstalk of photophysics, photochemistry, and magnetic exchange interactions. Chromium ; Ferromagnetism ; Luminescence ; Chemistry ; Materials science ; Condensed matter physics ; Physics ; Optoelectronics ; Organic chemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Polyoxometalates: Synthesis and Applications
Authors: Zixuan Xu | Yuxun Ding | Mingxuan Jia | Yiting Gao | Yong‐Guan Zhu | Caifa You | Zhendong Wu | Jiangtao Liu | Yinzhen Pan | Dingyuan Yan | Jun Zhu | Wenbo Hu | Dong Wang | Ben Zhong Tang
Source: Small (article, 2025-05-20)
Field: Materials Science — Materials Chemistry

Heavy Atom Engineering‐Mediated Conformational Diversification to Construct Aggregation‐Induced NIR‐II Emission Luminogens for Cancer Phototheranostics Chromophores with emission in the second near-infrared (NIR-II) window have captivated much interest by taking advantage of the reduced light scattering and bio-autofluorescence in this region. However, those conventional construction approaches to NIR-II chromophores inevitably suffer from some unpractically limitations, as well as from undiversified molecular skeletons and stereotyped design philosophy. A concise strategy is reported for developing an NIR-II chromophore, PSeD, through heavy chalcogen atom engineering-induced conformational diversification. Compared with the quasi-axis conformer, the emission peak of the quasi-equatorial counterpart is significantly redshifted to the NIR-II region, and the NIR-II emission behaviour is also contributed by the long-range ordered J-aggregates resulting from heavy atom selenium-driven intermolecular interactions. Moreover, the presence of selenium atoms enables PSeD to possess high photothermal conversion efficiency, eventually endowing it with unprecedented performance on NIR-II fluorescence imaging-guided phototherapy. Chromophore ; Chalcogen ; Fluorescence ; Aggregation-induced emission ; Atom (system on chip) ; Chemistry ; Intermolecular force ; Photochemistry ; Near-infrared spectroscopy ; Materials science ; Crystallography ; Molecule ; Optics ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Julie Belleville | Prachi Thureja | Harry A. Atwater
Source: Nanophotonics (article, 2025-05-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Active metasurface designs for lensless and detector‐limited imaging The emergence of metasurfaces has enabled lightweight, compact imaging with degrees of freedom which previously required complex optical setups to achieve, such as polarization, wave vector, and spectrum. To date, most metasurface-enabled imaging systems have thus far been 'passive', and therefore subject to fundamental information and thickness limits set by the coupling of light to their sensor arrays. We discuss the use of active metasurfaces in low form-factor and low pixel-count imaging systems and introduce a prototypical lensless imaging system concept which employs an active metasurface as a high-frequency, continuously tunable amplitude and phase modulation aperture, coupled to a discrete single-pixel detector. We analyze the scalability of such a platform and computationally demonstrate that a scalable 'perimeter-control' addressing architecture - in which a <i>M</i> × <i>N</i> rectangular array of scattering elements is addressed by only <i>M</i> + <i>N</i> voltages - is sufficient for image collection, even when scatterers exhibit limited <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mfenced> <mml:mrow> <mml:msup><mml:mrow><mml:mn>272</mml:mn></mml:mrow> <mml:mrow><mml:mo>◦</mml:mo></mml:mrow> </mml:msup> </mml:mrow> </mml:mfenced> </mml:math> phase control, and undesired amplitude variations. We also address fundamental limits in information collection, image aberrations, and signal-to-noise ratio, highlighting key advantages, limitations, and trade-offs for active metasurface imaging. We generalize our discussion to other active metasurface-enabled imaging configurations and applications. Finally, we consider promising active metasurface material platforms with an outlook towards new directions to enable high-efficiency imaging. Detector ; Optics ; Physics ; Scalability ; Image sensor ; Pixel ; Computer science ; Amplitude ; Plasmon Metamaterials and Metasurfaces Applications ; Random lasers and scattering media ; Orbital Angular Momentum in Optics
Authors: Sai Zhang | Qingzheng Xu | Xiuyuan Qin | Yuquan Wang | Jialing Mao | Yue Zhang | Guigen Li
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Exploring chiral and achiral properties of novel multilayer 3D polymers: synthesis and characterization This study reports the novel synthesis of multilayered 3D polymers <i>via</i> the 1,3,5-position coupling of 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene with 1,8-dibronaphthalene, a previously unreported method. The resulting polymers exhibit both achiral and chiral characteristics, offering a unique platform for structural and functional exploration. Comprehensive characterization using gel permeation chromatography, UV-vis spectroscopy, fluorescence measurements, circular dichroism, and scanning electron microscopy revealed intriguing optical properties and morphological features, promoting potential applications in photonics, sensors, and materials science. Characterization (materials science) ; Polymer ; Benzene ; Materials science ; Tris ; Position (finance) ; Polymer chemistry ; Combinatorial chemistry ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Composite material ; Engineering Synthesis and Properties of Aromatic Compounds ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: I. Caroline Vaaland Holmgard | Idd A. Christensen | Ljupcho Pejov | Monika Moreń | Neil Westlund | Tereza Cristina Santos Evangelista | Magne O. Sydnes | Finn L. Aachmann | Óscar López | Emil Lindbäck
Source: Royal Society Open Science (article, 2025-02-01)
Field: Chemistry — Organic Chemistry

An isofagomine analogue with an amidine group in the 1,6-position The synthesis of an isofagomine analogue with an amidine group in the 1,6-position is described. Density functional theory calculations showed that this compound has a remarkably different charge distribution compared with isofagomine. This may explain why the amidine is a poor glycosidase inhibitor (IC<sub>50</sub> > 50 µM against all tested enzymes) compared with isofagomine. Amidine ; Position (finance) ; Group (periodic table) ; Stereochemistry ; Chemistry ; Distribution (mathematics) ; Combinatorics ; Mathematics ; Organic chemistry ; Mathematical analysis Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Lysosomal Storage Disorders Research
Authors: Aoming Li | Peng Cui | Xu Wang | Adrian C. Fisher | Lanyu Li | Daojian Cheng
Source: Frontiers of Chemical Science and Engineering (article, 2025-05-16)
Field: Materials Science — Materials Chemistry

The artificial intelligence-catalyst pipeline: accelerating catalyst innovation from laboratory to industry Pipeline (software) ; Catalysis ; Manufacturing engineering ; Engineering ; Business ; Chemical engineering ; Computer science ; Chemistry ; Mechanical engineering Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Peng Zheng | Zhennan Han | Bao‐Lian Su | Guangwen Xu
Source: National Science Review (article, 2025-07-24)
Field: Materials Science — Materials Chemistry

Catal-GPT: AI-driven directed efficient design framework for catalysts This perspective article proposes and further preliminarily verifies an artificial intelligence assistant (Catal-GPT) that interacts with researchers to optimize catalyst formulations, thereby improving the efficiency of catalyst design. Catalysis ; Computer science ; Chemistry ; Organic chemistry Machine Learning in Materials Science ; Topic Modeling ; Ferroelectric and Negative Capacitance Devices
Authors: Tuan Anh Nguyen | Thi Thu Trang Bui | Thi Huong Nguyen | Đàm Xuân Thắng | Huy Thanh Dang
Source: Polymer Bulletin (article, 2025-12-10)
Field: Materials Science — Polymers and Plastics

Artificial intelligence-assisted design of green-chemically treated banana fiber/epoxy composites for enhanced mechanical and fire-resistant performance Response surface methodology ; Epoxy ; Flexural strength ; Ultimate tensile strength ; Char ; Limiting oxygen index ; Thermal stability ; Composite number ; Cellulose ; Degradation (telecommunications) Natural Fiber Reinforced Composites ; Flame retardant materials and properties ; Fiber-reinforced polymer composites