jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Florian Bogdain | Oliver Kuehn
Source: ChemRxiv (preprint, 2025-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

On the Performance of the Bethe-Salpeter Equation for Electronic Excitations in First-Row Transition Metal Complexes The performance of the BSE@GW approach has been systematically tested on a series of first-row transition metal complexes. Special attention was paid to the in- terplay between metal-centered (MC) and charge transfer (CT) transitions and their ordering in the excited singlet and triplet state manifolds. Here, the commonly used time-dependent density functional theory reaches its limits and in particular shows a strong dependence on the exchange-correlation functional. In contrast, the present BSE@GW UV-VIS spectra show a good agreement with experimental results as far as the absorption spectra and their assignment are concerned. This is achieved in- dependently of the exchange-correlation functional underlying the initial guess of the GW iteration. These conclusions are drawn on the basis of an investigation of a test set including nearly pure MC transitions in triazacyclononane with diﬀerent metal centers and mixed MC-CT transitions in Fe(II) complexes with diﬀerent numbers of N-heterocyclic carbene ligands. Furthermore, important aspects of the calculations such as the dependence on the ground state equilibrium geometry or the influence of the Tamm-Dancoﬀ approximation are highlighted. Bethe–Salpeter equation ; Transition metal ; Transition (genetics) ; Metal ; Chemistry ; Condensed matter physics ; Physics ; Quantum mechanics ; Biochemistry ; Organic chemistry Magnetism in coordination complexes ; Spectroscopy and Quantum Chemical Studies ; Photochemistry and Electron Transfer Studies
Authors: Tingran Liu | Katarzyna Dusiło | Marcin Opałło | Evaldo B. Carneiro‐Neto | Ernesto C. Pereira | James E. Taylor | Frank Marken
Source: Discover Electrochemistry. (article, 2025-05-19)
Field: Chemistry — Electrochemistry

Decamethylferrocene oxidation at interdigitated microband array electrodes in the absence of intentionally added supporting electrolyte: experiment versus finite element model Abstract The one-electron oxidation of decamethylferrocene (FeCp* 2 ) in the absence of added supporting electrolyte is investigated as a model redox system in acetonitrile to shed new light onto (i) the effect of added supporting electrolyte and (ii) the impact of using two-electrode versus three-electrode configurations for interdigitated array electrodes. Electrochemical processes at interdigitated microband array electrodes (anode and cathode each 250 platinum bands, 5 μm width, 5 μm gap) are investigated with the aim to explore self-supported processes for electrosynthesis in the absence of added supporting electrolyte. Two types of steady state and the corresponding time to steady state are discussed. When working without added supporting electrolyte, finite element theory predicts current doubling and a marked change in concentration profiles. Implications for electrosynthesis at interdigitated microband electrodes are summarised. Graphical Abstract Electrolyte ; Electrode ; Finite element method ; Materials science ; Chemistry ; Engineering ; Structural engineering ; Physical chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Molecular Junctions and Nanostructures
Authors: Kaleolani S. Ogura | Sirisak Singsen | Dmitri Leo Mesoza Cordova | Jinyu Liu | Griffin M. Milligan | Diana Lopez | Tyler A. Kerr | Joseph W. Ziller | Rahul Rao | Luis A. Jauregui | Elizabeth Lee | Maxx Q. Arguilla
Source: ChemRxiv (preprint, 2025-04-17)
Field: Materials Science — Materials Chemistry

Persistent Metallicity and Systematic Vacancies in Tellurium-based Quasi-One-Dimensional Chevrel-Type Single Crystals The coexistence of prominent structural anisotropies with low-dimensional structural units that approach the atomic scale has endowed numerous emergent materials with unusual and, often, sought-after physical properties. Recently, the highly modular class of ternary transition metal Chevrel-type chalcogenides, consisting of infinite quasi-one-dimensional (q-1D) [Mo3Q3]n– (Q = S, Se, or Te) columnar chains with sub-nanometer-thicknesses intercalated with A+ (A = alkali or rare metals) cations, has garnered renewed interest owing to their potential to manifest q-1D metallic character, superconducting behavior, and predicted 1D Dirac Fermionic states. However, because these q-1D crystals tend to form micron-scale polycrystals, it has often been difficult to thoroughly investigate their structure and chemistry, as well as their sought-after emergent properties. In this study, we demonstrate the vapor-phase-assisted synthesis of sizeable and well-defined single crystals of a tellurium-based q-1D Chevrel-like crystal, In2–δMo6Te6, facilitating detailed investigations of its crystal structure and electronic properties. These crystals showed distinct signatures of structural 1D anisotropy and a persistent metallic character down to 1.7 K, despite the prevailing theory that q-1D metals undergo Peierls distortion. Intriguingly, we uniquely found from the combination of experimental single crystal refinements and first-principles calculations that the distinct structure, radius ratios, and composition intrinsically impose a thermodynamically favored fractional vacancy in roughly 1/8 of the cationic In sites. These results highlight the potential for chemical, structural, and physical property modulation in this class of metallic q-1D crystals that display suitable electronic states for next-generation functional devices. Tellurium ; Metallicity ; Type (biology) ; Materials science ; Condensed matter physics ; Crystallography ; Physics ; Astrophysics ; Chemistry ; Geology ; Metallurgy Phase-change materials and chalcogenides ; Solid-state spectroscopy and crystallography ; Crystal Structures and Properties
Authors: Jaeho Ji | Eun‐Jeong Han | Kwang‐il Kwon | Woo‐Jin Kim | Areum Sohn | Hyunsoo Kim
Source: ChemRxiv (article, 2025-08-25)
Field: Chemistry — Analytical Chemistry

Integrated NanoLC and UPLC-MS Platforms for Single Cell and Complex Mixture Analysis Multiple Reaction Monitoring (MRM) using triple quadrupole mass spectrometry (QqQ-MS) has become essential for multiplexed protein quantification. This study presents a comprehensive optimization of Agilent 6495C QqQ-MS equipped with both nano-electrospray ionization (nanoESI) and ultra-performance liquid chromatography ESI (UPLC-ESI) sources for enhanced proteomics analysis. We systematically optimized source parameters and compared spectral intensities using a standard peptide mixture (6×5 LC-MS/MS Peptide Reference Mix). The nanoLC system, operating at sub-microliter flow rates, demonstrated over 100-fold enhancement in spectral intensity compared to UPLC when analyzing equivalent sample amounts, highlighting its superior sensitivity for trace-level detection. Performance validation using 30 stable isotope-labeled peptides at varying concentrations confirmed the significant improvements achieved through systematic parameter optimization. Additionally, we evaluated the Multiple Heart-Cutting (MHC) 2D-LC system's separation capabilities using hyaluronic acid polymers. The MHC approach effectively resolved overlapping peaks by selectively transferring UV-detected peaks from the first dimension to a second dimension with orthogonal selectivity. Successful separation of hyaluronic acid tetramer [M+H]+ peaks within complex polymer mixtures validated the system's performance for challenging separations. These findings demonstrate that the integration of optimized nanoESI sources with nanoLC systems substantially enhances MRM performance for biomarker discovery and validation. The combination of enhanced sensitivity from nanoLC-QqQ optimization and superior separation capability of MHC 2D-LC presents a powerful analytical platform for precise quantification of target molecules in complex biological matrices, advancing proteomics research and clinical biomarker development. Chromatography ; Chemistry ; Computer science ; High-performance liquid chromatography Analytical chemistry methods development ; Analytical Chemistry and Chromatography
Authors: Jinyu Yang | Mingxuan Wu
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Histone probes for reader and eraser investigations Histone modifications critically regulate chromatin architecture, gene transcription, and epigenetic inheritance. These modifications are dynamically regulated by writers and erasers. In addition, readers recognize site-specific histone marks to mediate downstream cellular activities. Therefore, precise identification and functional investigation of these regulatory enzymes and proteins are essential for elucidating the biological roles of histone modifications. Chemical probes, due to their target-specificity, serve as indispensable tools for investigating readers and erasers in chemical biology. This perspective summarizes the previous and cutting-edge development of histone probes. We first discuss affinity-based probes, which exploit binding interactions to proteins of interest (POIs) but suffer from limited efficacy for enrichment of low-abundance proteins and proteins with transient interactions. Covalent crosslinking probes could overcome these limitations. We thus next introduce photoreactive probes that crosslink POIs from highly reactive intermediates generated under UV irradiation. In addition, we summarize activity-based probes that selectively bind and crosslink readers and erasers inside pockets due to the unique warheads. At the end, we discuss our perspective on the field in the future, touching on key challenges and emerging directions. Histone ; Chromatin ; Epigenetics ; Identification (biology) ; Regulation of gene expression ; Epigenesis ; Histone code ; Perspective (graphical) Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Photochromic and Fluorescence Chemistry
Authors: Shanmei Xu | Zixiao Wang | Mengyao Wang | Yashao Chen | Changhao Wang
Source: Chiral Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Programmable DNA as stereocontrol ligand for asymmetric catalysis in aqueous media Owing to its intrinsic chirality, programmability and structural diversity, DNA functions as an effective chiral ligand for asymmetric catalysis in water. DNA hybrid catalysts are constructed by anchoring metal species into DNA scaffolds through covalent or noncovalent strategies. These DNA-based catalytic systems exhibit potent reactivity and high enantioselectivity in various C–C, C–N, C–O, and C–F bond formation reactions in aqueous media. Importantly, their catalytic activity and product stereochemistry can be precisely directed by modulating DNA sequences, tertiary structures, metal species, and host-guest interaction. This review highlights recent advances in DNA-mediated asymmetric catalysis and discusses future prospects toward tailored stereocontrol under aqueous conditions. Enantioselective synthesis ; Catalysis ; Ligand (biochemistry) ; Aqueous medium ; DNA ; Reactivity (psychology) ; Covalent bond ; Aqueous solution Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis ; Origins and Evolution of Life
Authors: Nabil A. Ibrahim | Humodi A. Saeed | Samar Saeed | Osama Mohamed | Omnia H Suliman | Sabah Ibrahim | Sofia B. Mohamed
Source: Research Square (preprint, 2025-04-09)
Field: Materials Science — Materials Chemistry

Green Synthesis of Silver Nanoparticles Using Sudanese Candida parapsilosis: A Sustainable Approach to Combat Antimicrobial Resistance Candida parapsilosis ; Antimicrobial ; Silver nanoparticle ; Antifungal ; Microbiology ; Nanotechnology ; Business ; Nanoparticle ; Biology ; Materials science Nanoparticles: synthesis and applications ; Essential Oils and Antimicrobial Activity ; Medicinal Plants and Neuroprotection
Authors: Yujia Guo | Huiwen Wu | Tao-Rui Wu | Xiaoling Shen | Yingjie Hu
Source: Pharmaceuticals (article, 2025-08-12)
Field: Materials Science — Biomaterials

Polyoxypregnane Aryl Esters Prepared from Metaplexis japonica (Thunb.) Makino and Their Role in Reversing Multidrug Resistance in HepG2/Dox Cells <b>Objective</b>: The development of natural and new P-gp modulators to reverse tumor multidrug resistance (MDR). <b>Methods</b>: Test compounds were prepared from the plant <i>Metaplexis japonica</i>, and their ability to reverse P-glycoprotein (P-gp)-mediated MDR was investigated in HepG2/Dox cells. Their effects on P-gp expression and function and their interaction modes with P-gp were also investigated. <b>Results</b>: Natural product 3β,12β,14β, 17β,20(<i>S</i>)-pentahydroxy-5α-pregnan-12β-<i>O</i>-(<i>E</i>)-cinnamate (<b>1</b>) and its new semisynthetic derivative 3β12β,14β,17β,20(<i>S</i>)-pentahydroxy-5α-pregnan-3β-<i>O</i>-nicotinate-12β-<i>O</i>-(E)-cinnamate (<b>1a</b>) were obtained. At non-cytotoxic concentrations of 5 or 10 μM, they significantly reversed the resistance of HepG2/Dox cells to P-gp substrate drugs doxorubicin, paclitaxel, and vinblastine, with reversal folds of 7.1, 118.5, and 198.3 (<b>1</b>), and 18.8, 335.8, and 140.0 (<b>1a</b>), respectively, at 10 μM. Cell apoptosis and expression of caspase 9 were both triggered by the combination of 10 μM of compound <b>1</b> or <b>1a</b> and 500 nM of paclitaxel (<i>p</i> < 0.001). Compound <b>1</b> or <b>1a</b> did not affect P-gp expression, but it did significantly suppress the efflux of Rhodamine 123 out of HepG2/Dox cells (<i>p</i> < 0.001). On the Caco-2 cell monolayer, <b>1</b> and <b>1a</b> were shown to be non-substrates of P-gp, with efflux ratios of 0.83 and 0.89. Molecular docking revealed their strong binding energies (-8.2 and -8.4 kcal/mol) with P-gp, and their direct binding to P-gp was confirmed by their dissociation constants (5.53 µM for <b>1</b> and 3.72 µM for <b>1a</b>), determined using surface plasmon resonance. <b>Conclusions</b>: Compounds <b>1</b> and <b>1a</b> are potential P-gp modulators; they may reverse P-gp-MDR through interacting with P-gp to interfere with substrate binding and transporting, and have the potential to improve the efficacy of paclitaxel or vinblastine drugs for combating P-gp-mediated MDR in tumor cells. Rhodamine 123 ; Efflux ; P-glycoprotein ; Multiple drug resistance ; Chemistry ; Apoptosis ; Paclitaxel ; Stereochemistry ; Pharmacology ; Biochemistry ; Biology ; Chemotherapy Phytochemistry and Bioactive Compounds ; Phytochemical compounds biological activities ; Natural product bioactivities and synthesis
Authors: Ansh Ansh | Esmee Roman | Iryna Kandybka | Akhilesh Kumar Mandal | Benjamin Groven | Luca Mana | Johan Meersschaut | Pierre Morin | Annelies Delabie
Source: Advanced Functional Materials (article, 2025-10-09)
Field: Materials Science — Materials Chemistry

Inherently Selective and Anisotropic Ruthenium Deposition on the Basal Plane of Single‐Layer Transition Metal Dichalcogenide Crystals Abstract Area‐selective deposition (ASD) provides promise to facilitate the fabrication of nano‐electronic devices with 2D transition metal dichalcogenide channels. This paper explores Ru ASD by chemical vapor deposition (CVD) on a Si/SiO 2 substrate that is partly covered by triangular single‐layer WS 2 crystals. Opposite to most chemically driven deposition techniques, this Ru deposition is inherently selective, with the WS 2 basal plane being more active than the WS 2 crystals edges. Continuous Ru layers form on the basal plane of the WS 2 crystals with less than 2% selectivity loss on the SiO 2 surface. Ru deposition initiates near the WS 2 crystal edges and expands over the WS 2 basal plane with a lateral growth rate that is more than 10 times larger than the vertical growth rate. The anisotropic growth is attributed to diffusion‐mediated aggregation of Ru adspecies on the WS 2 basal plane. Moreover, experimental observations are consistent with theoretical predictions for self‐confined deposition on the WS 2 crystals, while there is no physical barrier to prevent lateral overgrowth. The obtained insights are relevant for a wide range of applications that rely on chemically driven deposition on 2D materials, and promote further research on precise nanopattern replication by self‐confined growth without relying on physical barriers. Deposition (geology) ; Chemical vapor deposition ; Transition metal ; Anisotropy ; Substrate (aquarium) ; Crystal (programming language) ; Basal plane ; Crystal growth ; Thin film 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Kui Tang | Wanting Tong | Ye Deng | Shaojie Wang | Yifei Li | Junming Zhao | Tian Jiang | Ke Chen | Yijun Feng
Source: Small Structures (article, 2025-08-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Computer‐Vision‐Assisted Intelligent Wireless Communication with Programmable Metasurface for Self‐Adaptive Moving‐Target Tracking and Signal Enhancement Programmable metasurfaces have emerged as one of the most promising technologies for next‐generation wireless communication due to their powerful capabilities of dynamically controlling electromagnetic waves. Here, an intelligent wireless communication system is proposed, assisted by programmable metasurfaces and computer‐vision to achieve self‐adaptive signal enhancement of the moving users. In this system, high‐speed adaptive beam tracking for moving users is achieved, which recognizes users’ posture and detects the position of their hands by a monocular camera through a computer‐vision algorithm based on a convolutional neural network. A prototype is fabricated and measured indoors and outdoors, which demonstrates that, without human intervention, the received power and signal‐to‐interference‐plus‐noise ratio of the moving user with different moving speeds can be significantly enhanced. The proposed system is expected to promote the development and application of programmable metasurfaces in future intelligent wireless communication. Wireless ; Tracking (education) ; Computer science ; SIGNAL (programming language) ; Computer vision ; Computer hardware ; Telecommunications ; Psychology Metamaterials and Metasurfaces Applications ; Advanced Wireless Communication Technologies ; Opportunistic and Delay-Tolerant Networks
Authors: A. E. Madison | Pavel A. Madison | В. А. Мошников | А. В. Соломонов
Source: Journal of the Russian Universities Radioelectronics (article, 2025-05-03)
Field: Materials Science — Materials Chemistry

Modular Design of Interfaces in Nanostructures from Quasicrystalline Blocks Introduction. Aperiodic order offers the possibility of creating new materials and structures with nonstandard properties. Active research is currently underway to obtain materials from non-atom building blocks, materials and elements based on aperiodic deterministic structures, photonic crystals and quasicrystals, and metamaterials. In the absence of natural analogues, the development of theoretical principles for the targeted rational design of their structures plays an important role. An important requirement consists in combining subunits and building blocks into a complex hierarchical nanostructure such that the local order would change only slightly when passing through interface regions. A possible solution to this problem is epitaxial matching between individual layers of the nanostructure. More complex structures are built on the principles of modular design. Previously, the principles of modular design have not been applied to quasicrystalline structures. Aim. Apply the general principles of modular design to hierarchical structures containing quasicrystalline blocks. Materials and methods. The structure of icosahedral quasicrystals was studied by computer simulation within the unit cell concept. The modular design of interfaces was based on the preliminary construction of a 3D icosahedral packing followed by cutting out those 2D fragments that intersect along common chains of equivalent nodes. The layers cut from quasicrystalline packings perpendicular to the symmetry axes of the icosahedron contain structurally similar fragments of identical subunits, separated by alternating long and short spaces in accordance with the LS Fibonacci sequence. Projection of icosahedral structure elements onto a kinked surface provides a coherent cross-linking of fragments with different symmetries by using the modular design of nanostructures from quasicrystalline blocks. Results. The possibility of coherent cross-linking of fragments with different symmetries, which appears to be incompatible from the standpoint of classical theory, using the modular design of nanostructures from quasicrystalline blocks is confirmed. Conclusion. Examples of cross-linking of alternating layers with 2, 3, and 5-fold symmetries into a single hierarchical nanostructure without a significant violation of the local order when passing through interface regions are presented. Modular design ; Materials science ; Quasicrystal ; Nanostructure ; Nanotechnology ; Computer science ; Chemistry ; Crystallography ; Programming language Quasicrystal Structures and Properties ; Mineralogy and Gemology Studies ; Nonlinear Optical Materials Studies
Authors: Jaware Kalyani | Chandrakant P Suryawanshi | Rajendra Wagh
Source: International Journal of Pharmaceutical Research and Development (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Advanced Methodology for developing and validating esomeprazole-domperidone combinations in pharmaceutical research A robust analytical method was developed and validated for the simultaneous estimation of Esomeprazole and Domperidone in pharmaceutical formulations. The identity of both drugs was confirmed using UV-Visible Spectroscopy and Fourier Transform Infrared (FTIR) Spectroscopy. FTIR analysis demonstrated characteristic functional group peaks, ensuring drug stability and compatibility. UV-Visible spectroscopy revealed absorption maxima at 301 nm and 284 nm for Esomeprazole and Domperidone, respectively, confirming their detectability. High-Performance Liquid Chromatography (HPLC) was optimized using a C18 column and a mobile phase of Buffer (pH 6.8), Methanol, and Acetonitrile (50:25:25). The retention times were 4.1 min and 5.1 min, ensuring peak resolution and method reliability. Method validation confirmed linearity, accuracy (>98% recovery), precision (RSD < 2%), and sensitivity (LOD and LOQ within limits). Forced degradation studies under acidic, alkaline, oxidative, thermal, and photolytic conditions confirmed the method’s stability-indicating nature. Minimal degradation occurred under dry heat and photolysis, while acidic, alkaline, and oxidative conditions showed degradation peaks. The developed HPLC method efficiently separated the drugs from degradation products, ensuring its reliability for pharmaceutical quality control and stability studies. These findings confirm the method&#39;s applicability for routine analysis in pharmaceutical formulations. Domperidone ; Esomeprazole ; Computer science ; Medicine ; Internal medicine ; Dopamine Analytical Methods in Pharmaceuticals ; Schizophrenia research and treatment