jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Prashant Dubey
Source: ChemistrySelect (article, 2023-04-04)
Field: Materials Science — Materials Chemistry

A comprehensive overview of MXene‐based anode materials for univalent metal ions (Li <sup>+</sup> , Na <sup>+</sup> , and K <sup>+</sup> ) and bivalent zinc ion capacitor application Abstract The excellence of MXene electrode material for high performance battery and supercapacitor devices represents immense possibility to construct MXene‐based metal ion capacitors (MICs) with a high energy/power density and long cyclic life. Various reports indicate that the MXene and its composites/heterostructures can be a suitable anode material to assemble MICs in non‐aqueous/aqueous electrolytes. The pillaring of MXenes with Sn 4+ , Fe 2 O 3 , TiO 2 , Fe 3 O 4 /C, SnO 2 , NaNbO 3 , MoS 2 , CNTs, graphene, etc. effectively alleviates restacking of nanosheets and provides large interlayer spacing as well as additional active sites. Formation of three‐dimensional network with porous structures and heteroatom doping are also advantageous for high performance electrode materials. Results indicate that the MICs can achieve a high energy density (up to 241 Wh kg −1 ) like rechargeable battery, a high power density (up to 25,000 W kg −1 ) like supercapacitor, and a satisfactory cyclic stability. This article reviews state‐of‐the art MXene‐based anode materials for various MICs. After a brief introduction about the MICs, its storage principle, historical background, and insights of the MXene synthesis, property, and storage mechanism, the article summarizes/evaluates the electrochemical performance of various MICs assembled by the MXene‐based anode materials. Finally, we outline challenges/future prospects of the MICs using MXene‐based anode materials. MXenes ; Anode ; Materials science ; Supercapacitor ; Electrochemistry ; Power density ; Energy storage ; Aqueous solution ; Capacitor ; Battery (electricity) ; Nanotechnology ; Chemical engineering ; Electrode ; Chemistry ; Electrical engineering ; Voltage ; Physics ; Physical chemistry ; Power (physics) MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advancements in Battery Materials
Authors: Jiaqi Fang | Oumaïma Bekkouch | Guilhem Zeiser | Yurii Zubchuk | Vincent Bizet | Nicolas Blanchard | Gwilherm Evano
Source: Organic Letters (article, 2023-08-23)
Field: Chemistry — Organic Chemistry

Copper-Catalyzed, Ligand-Controlled N(sp<sup>3</sup>)- or N(sp)-Selective Arylation of Cyanamides Cyanamides possess both nucleophilic and electrophilic centers, and their arylation reactions are known to proceed at N(sp<sup>3</sup>) and C(sp) sites, leading to <i>N</i>-aryl cyanamides or amidines. N(sp) selectivity has also been reported only in the presence of amines, thus leading to guanidines. Herein, we report a general copper-catalyzed ligand-controlled Chan-Lam-Evans arylation of cyanamides proceeding regioselectively at the N(sp<sup>3</sup>) or N(sp) atoms and leading to either <i>N</i>-aryl cyanamides or dissymmetric carbodiimides. The nature of the ligand, either a bipyridine or a diamine, controls the product distribution and thus offers a divergent entry to useful building blocks from readily available cyanamides. Chemistry ; Ligand (biochemistry) ; Nucleophile ; Electrophile ; Catalysis ; Diamine ; Aryl ; Selectivity ; Medicinal chemistry ; Combinatorial chemistry ; Copper ; Organic chemistry ; Receptor Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Beatriz G. Goncalves | Ryan M. Heise | Ipsita A. Banerjee
Source: Biomimetics (article, 2023-11-14)
Field: Materials Science — Biomaterials

Development of Self-Assembled Biomimetic Nanoscale Collagen-like Peptide-Based Scaffolds for Tissue Engineering: An In Silico and Laboratory Study Development of biocomposite scaffolds has gained tremendous attention due to their potential for tissue regeneration. However, most scaffolds often contain animal-derived collagen that may elicit an immunological response, necessitating the development of new biomaterials. Herein, we developed a new collagen-like peptide,(Pro-Ala-His)<sub>10</sub> (PAH)<sub>10</sub>, and explored its ability to be utilized as a functional biomaterial by incorporating it with a newly synthesized peptide-based self-assembled gel. The gel was prepared by conjugating a pectin derivative, galataric acid, with a pro-angiogenic peptide (LHYQDLLQLQY) and further functionalized with a cortistatin-derived peptide, (Phe-Trp-Lys-Thr)<sub>4</sub> (FWKT)<sub>4</sub>, and the bio-ionic liquid choline acetate. The self-assembly of (PAH)<sub>10</sub> and its interactions with the galactarate-peptide conjugates were examined using replica exchange molecular dynamics (REMD) simulations. Results revealed the formation of a multi-layered scaffold, with enhanced stability at higher temperatures. We then synthesized the scaffold and examined its physicochemical properties and its ability to integrate with aortic smooth muscle cells. The scaffold was further utilized as a bioink for bioprinting to form three-dimensional cell-scaffold matrices. Furthermore, the formation of actin filaments and elongated cell morphology was observed. These results indicate that the (PAH)<sub>10</sub> hybrid scaffold provides a suitable environment for cell adhesion, proliferation and growth, making it a potentially valuable biomaterial for tissue engineering. Scaffold ; Peptide ; Tissue engineering ; Biomaterial ; Chemistry ; Self-assembling peptide ; Biophysics ; In silico ; Cell adhesion ; Regeneration (biology) ; Nanotechnology ; Cell ; Materials science ; Biomedical engineering ; Biochemistry ; Cell biology Collagen: Extraction and Characterization ; Supramolecular Self-Assembly in Materials ; 3D Printing in Biomedical Research
Authors: Gabriele Magna | Sara Nardis | Corrado Di Natale | Victor Mariãs Perdigón | Tomás Torres⊗ | Roberto Paolesse
Source: Journal of Porphyrins and Phthalocyanines (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

The Skeleton Counts! A study of the porphyrinoid structure’s influence on sensing properties A series of porphyrinoids has been tested as sensing layers for the development of nanogravimetric chemical sensors using quartz crystal microbalances (QMB) as transducers. The macrocycles have been studied as Ni complexes, Cu in the case of corrole, to elucidate the influence of the molecular skeleton on the sensing properties of the related sensors. For the first time, subphthalocyanines have been tested in sensor applications. The study has been carried out by testing different volatile organic compounds chosen as model analytes. The results obtained demonstrate that the exploitation of different porphyrinoids offers useful insights for the development of cross-sensitive sensor arrays and can open novel perspectives for their applications in the sensor field. Chemistry ; Skeleton (computer programming) ; Nanotechnology ; Crystallography ; Anatomy Porphyrin and Phthalocyanine Chemistry ; Molecular Sensors and Ion Detection ; Supramolecular Self-Assembly in Materials
Authors: Bartłomiej Sadowski | Marzena Kaliszewska | Guillaume Clermont | Yevgen M. Poronik | Mireille Blanchard‐Desce | Piotr Piątkowski | Daniel T. Gryko
Source: Chemical Communications (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Realization of nitroaromatic chromophores with intense two-photon brightness Strong fluorescence is a general feature of dipyrrolonaphthyridinediones bearing two nitrophenyl substituents. Methyl groups simultaneously being weakly electron-donating and inducing steric hindrance appear to be a key structural parameter that allows for significant emission enhancement, whereas Et<sub>2</sub>N groups cause fluorescence quenching. The magnitude of two-photon absorption increases if 4-nitrophenyl substituents are present while the contribution of Et<sub>2</sub>N groups is detrimental. Steric effects ; Chromophore ; Fluorescence ; Brightness ; Photochemistry ; Quenching (fluorescence) ; Absorption (acoustics) ; Chemistry ; Realization (probability) ; Photon ; Materials science ; Organic chemistry ; Optics ; Physics ; Mathematics Luminescence and Fluorescent Materials ; Nonlinear Optical Materials Studies ; Photochromic and Fluorescence Chemistry
Authors: Cesar D. Mendoza | F.L. Freire
Source: Nanomaterials (article, 2023-07-26)
Field: Materials Science — Materials Chemistry

Single-Layer Graphene/Germanium Interface Representing a Schottky Junction Studied by Photoelectron Spectroscopy We investigated the interfacial electronic structure of the bidimensional interface of single-layer graphene on a germanium substrate. The procedure followed a well-established approach using ultraviolet (UPS) and X-ray (XPS) photoelectron spectroscopy. The direct synthesis of the single-layer graphene on the surface of (110) undoped Ge substrates was conducted via chemical vapor deposition (CVD). The main graphitic properties of the systems were identified, and it was shown that the Ge substrate affected the electronic structure of the single-layer graphene, indicating the electronic coupling between the graphene and the Ge substrate. Furthermore, the relevant features associated with the Schottky contact's nature, the energy level's alignments, and the energy barrier's heights for electron and hole injection were obtained in this work. The results are useful, given the possible integration of single-layer graphene on a Ge substrate with the complementary metal-oxide-semiconductor (CMOS) technology. Graphene ; X-ray photoelectron spectroscopy ; Materials science ; Schottky barrier ; Substrate (aquarium) ; Ultraviolet photoelectron spectroscopy ; Germanium ; Layer (electronics) ; Chemical vapor deposition ; Oxide ; Graphene oxide paper ; Optoelectronics ; Semiconductor ; Photoemission spectroscopy ; Schottky diode ; Nanotechnology ; Silicon ; Chemical engineering Graphene research and applications ; Surface and Thin Film Phenomena
Authors: Selina Juber | Lars V. Schäfer
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dynamics of organophosphate guest encapsulation in heteroleptic coordination cages Heteroleptic coordination cages allow the design of different host structures that can bind guest molecules within their cavities. In a previous work, the energetics of organophosphate encapsulation in palladium(II)-based heteroleptic coordination cages that differ in terms of their ability to form hydrogen bonds have been investigated [Platzek <i>et al.</i>, Endohedrally Functionalized Heteroleptic Coordination Cages for Phosphate Ester Binding, <i>Angew. Chem., Int. Ed.</i> 2022, <b>61</b>, e2022093]. The present work focuses on the dynamics of this system. Dynamic information is obtained through the application of a Markov state model (MSM) to unbiased multi-microsecond atomistic molecular dynamics simulations of guest binding and release. The MSM reveals that both the bound state and the binding/unbinding pathways are highly dynamic, with different types of interactions mediating the binding of the diphenylphosphate guest. Thus, the simulations highlight the dynamic nature of the nanoconfinement in the host-guest systems, with possible implications for the use of such coordination cages as catalysts. Encapsulation (networking) ; Organophosphate ; Molecular dynamics ; Nanotechnology ; Chemistry ; Materials science ; Computational chemistry ; Computer science ; Pesticide Magnetism in coordination complexes ; Crystallography and molecular interactions ; Metal complexes synthesis and properties
Authors: Sahar Rihan Fadhel | Rusul Mazin Kaddouri
Source: Baghdad Science Journal (article, 2023-09-20)
Field: Chemistry — Spectroscopy

A New Visible Spectrophotometric Approach for Determination of Methyldopa in Pharmaceuticals الهدف من البحث هو تطوير طريقة طيفية جديدة لتقدير عقار الميثيل دوبا بشكليه النقي والصيدلاني تعتمد الطريقة المقترحة على التفاعل بين المثيل دوبا و كاشف الانسدين بوجود نيتروبروسيد البوتاسيوم وهيدروكسيد الصوديوم لتكوين ناتج ملون تم دراسة تأثير العديد من العوامل المؤثرة على ناتج التفاعل تتضمن تركيز الكاشف و زمن التفاعل و استقرارية الناتج الملون مع ضبط هذه العوامل. متابعة التفاعل تمت بقياس الامتصاص عند 597 نانومتر للناتج الملون. في مدى من التركيز من (0.50 إلى 80.0) ميكروغرام.مل -1 كانت حساسية ساندل 0.0218 مايكروغرام.سم-1 و حد الكشف 0.0353 مايكروغرام.مل-1 و الحد الكمي 0.2691 مايكروغرام.مل-1. تم تطبيق الطريقة المقترحة بنجاح لتقدير المثيل دوبا في المستحضرات الصيدلانية. Chemistry ; Medicine ; Pharmacology Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Pharmacological Effects and Assays
Authors: Justyna Polaczek | Konrad Kieca | Maria Oszajca | Olga Impert | Anna Katafias | Debabrata Chatterjee | Dušan Ćoćić | Ralph Puchta | Grażyna Stochel | Colin D. Hubbard | Rudi van Eldik
Source: The Chemical Record (review, 2023-10-11)
Field: Materials Science — Materials Chemistry

A Personal Account on Inorganic Reaction Mechanisms The presented Review is focused on the latest research in the field of inorganic chemistry performed by the van Eldik group and his collaborators. The first part of the manuscript concentrates on the interaction of nitric oxide and its derivatives with biologically important compounds. We summarized mechanistic information on the interaction between model porphyrin systems (microperoxidase) and NO as well as the recent studies on the formation of nitrosylcobalamin (CblNO). The following sections cover the characterization of the Ru(II)/Ru(III) mixed-valence ion-pair complexes, including Ru(II)/Ru(III)(edta) complexes. The last part concerns the latest mechanistic information on the DFT techniques applications. Each section presents the most important results with the mechanistic interpretations. Chemistry ; Porphyrin ; Cover (algebra) ; Combinatorial chemistry ; Valence (chemistry) ; Ruthenium ; Computational chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Catalysis ; Engineering Porphyrin and Phthalocyanine Chemistry ; Porphyrin Metabolism and Disorders ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Mirjana Mundžić | Amelia Ultimo | Jelena Lazović | Minja Mladenović | Aleksandra Pavlović | Oliviero L. Gobbo | Eduardo Ruiz‐Hernández | Maria José Santos-Martínez | Nikola Ž. Knežević
Source: Research Square (preprint, 2023-12-11)
Field: Materials Science — Biomaterials

pH-responsive Nanosystems for Targeted Drug Delivery to Glioblastoma Multiforme and MRI-facilitated Monitoring of Content Release <title>Abstract</title> Despite the current state-of-the-art glioblastoma treatment options, a clear indication of therapeutic delivery and efficacy is still missing, especially in early therapy. Substantial advancements, particularly in the areas of image-guided and targeted therapy of the most aggressive type of brain cancer-Glioblastoma multiforme (GBM), are needed to improve the quality of life and survival rates of patients. Herein we describe a proof of principle study toward developing a novel methodology for non-invasive monitoring of the release of cargo molecules from theranostic nanoparticles. This is achieved by quantifying changes in longitudinal relaxation time (T<sub>1</sub>) before and after the pH-responsive release of contrast agents for magnetic resonance imaging (MRI), from the pores of GBM-targeted mesoporous silica nanoparticles (MSNs). The pores of MSNs were loaded either with the anticancer drug paclitaxel (PTX) or FDA-approved contrast agent Gadobutrol, and their retention inside the pores was ensured by covalent attachment of β-cyclodextrin monoaldehyde to hydrazine-functionalized MSN, through acidification-cleavable hydrazone linkage. <italic>In vitro</italic> studies using a GBM cell line revealed that the developed nanoparticles effectively delivered their therapeutic cargo, leading to cell death, which was further enhanced with additional functionalization of MSNs with glioma-homing oligopeptide chlorotoxin (CHX). Furthermore, the changes in T<sub>1</sub>, occurring in response to the release of GdB from the pores of MSNs were successfully demonstrated by MRI measurements. These results are promising for the development of MRI-based methodology for monitoring and tracking the release of therapeutic content in tumor tissues. It is envisioned that this approach using contrast agent-loaded nanoparticles, before the treatment with the drug-filled analogues, could be applied in the future to provide increasingly personalized clinical management of cancer patients. Mesoporous silica ; Drug delivery ; Paclitaxel ; Glioblastoma ; Glioma ; Controlled release ; Chemistry ; Cancer research ; Nanotechnology ; Materials science ; Medicine ; Cancer ; Mesoporous material Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced biosensing and bioanalysis techniques
Authors: Pan‐Dong Mao | Shihui Zhang | Nian‐Tao Yao | Hui‐Ying Sun | Fei‐Fei Yan | Yi‐Quan Zhang | Yin‐Shan Meng | Tao Liu
Source: Chemistry - A European Journal (article, 2023-06-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Regulating Magnetic Relaxations of Cyano‐Bridged {Dy<sup>III</sup>Mo<sup>V</sup>} Systems by Tuning the N‐Sites in <i>β</i>‐Diketone Ligands Cyano-bridged 4d-4f molecular nanomagnets have re-called increasing research interests in molecular magnetism since they offer more possibilities in achieving novel nanomagnets with versatile structures and magnetic interactions. In this work, four β-diketone ligands bearing different substitution N-sites were designed and synthesized, namely 1-(2-pyridyl)-3-(3-pyridyl)-1,3-propanedione (HL<sup>1</sup> ), 1,3-Bis (3-pyridyl)-1,3-propanedione (HL<sup>2</sup> ), 1-(4-pyridyl)-3-(3-pyridyl)-1,3-propanedione (HL<sup>3</sup> ), and 1,3-Bis (4-pyridyl)-1,3-propanedione (HL<sup>4</sup> ), to tune the magnetic relaxation behaviors of cyano-bridged {Dy<sup>III</sup> Mo<sup>V</sup> } systems. By reacting with DyCl<sub>3</sub> ⋅ 6H<sub>2</sub> O and K<sub>4</sub> Mo(CN)<sub>8</sub> ⋅ 2H<sub>2</sub> O, four cyano-bridged complexes, namely {[Dy[Mo<sup>V</sup> (CN)<sub>8</sub> ](HL<sup>1</sup> )<sub>2</sub> (H<sub>2</sub> O)<sub>3</sub> ]} ⋅ 6H<sub>2</sub> O (1), {[Dy[Mo<sup>V</sup> (CN)<sub>8</sub> ](HL<sup>2</sup> )(H<sub>2</sub> O)<sub>3</sub> (CH<sub>3</sub> OH)]}<sub>2</sub> ⋅ 2CH<sub>3</sub> OH ⋅ 3H<sub>2</sub> O (2), {[Dy[Mo<sup>V</sup> (CN)<sub>8</sub> ](HL<sup>3</sup> )(H<sub>2</sub> O)<sub>2</sub> (CH<sub>3</sub> OH)] ⋅ H<sub>2</sub> O}<sub>n</sub> (3), and {[Dy[Mo<sup>V</sup> (CN)<sub>8</sub> ](HL<sup>4</sup> )<sub>2</sub> (H<sub>2</sub> O)<sub>3</sub> ]} ⋅ 2H<sub>2</sub> O⋅CH<sub>3</sub> OH (4) were obtained. Structural analyses revealed that 1 and 4 are binuclear complexes, 2 has a tetragonal structure, and 3 exhibits a stair-like polymer chain structure. The Dy<sup>III</sup> ions in all complexes have eight-coordinated configurations with the coordination spheres DyO<sub>7</sub> N<sub>1</sub> for 1 and 4, DyO<sub>6</sub> N<sub>2</sub> for 2, and DyO<sub>5</sub> N<sub>3</sub> for 3. Magnetic measurements indicate that 1 is a zero-field single-molecule magnet (SMM) and complexes 2-4 are field-induced SMMs, with complex 4 featuring a two-step relaxation process. The magnetic characterizations and ab initio calculations revealed that changing the N-sites in the β-diketone ligands can effectively alter the structures and magnetic properties of cyano-bridged 4d-4f nanomagnets by adjusting the coordination environments of the Dy<sup>III</sup> centers. Diketone ; Physics ; Crystallography ; Chemistry ; Stereochemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research
Authors: Alex J. Armstrong | Keith P. McKenna | Yue Wang
Source: Nanotechnology (article, 2023-09-19)
Field: Materials Science — Materials Chemistry

Directional dependence of band gap modulation via uniaxial strain in MoS<sub>2</sub> and TiS<sub>3</sub> Strain is widely employed to modulate the band structures of two-dimensional (2D) van der Waals (vdW) materials. Such band engineering with strain applied along different crystallographic directions, however, is less explored. Here, we investigate the band gap modulation of layered chalcogenides, MoS<sub>2</sub>and TiS<sub>3</sub>, and the dependence of their band gaps on the directions of applied strain, using first-principles calculations. The band gap transition in MoS<sub>2</sub>is found to reduce in energy linearly as a function of increasing tensile strain, with a weakly directional-dependent gradient, varying by 4.6 meV/% (from -52.7 ± 0.6 to -57.3 ± 0.1 meV/%) from the zigzag to armchair directions. Conversely, the band gap in TiS<sub>3</sub>decreases with strain applied along the a lattice vector, but increases with strain applied in the perpendicular direction, with a non-linear strain-band gap relationship found between these limits. Analysis of the structure of the materials and character of the band edge states under strain helps explain the origins of the stark differences between MoS<sub>2</sub>and TiS<sub>3</sub>. Our results provide new insights for strain engineering in 2D materials and the use of the direction of applied strain as another degree of freedom. Materials science ; Zigzag ; Strain (injury) ; Condensed matter physics ; Band gap ; Strain engineering ; Perpendicular ; Electronic band structure ; van der Waals force ; Direct and indirect band gaps ; Lattice (music) ; Tensile strain ; Ultimate tensile strength ; Optoelectronics ; Physics ; Composite material ; Geometry 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques
Authors: George A. Pantelopulos | Aaron Liberatore
Source: The Journal of Open Source Software (article, 2023-04-21)
Field: Chemistry — Physical and Theoretical Chemistry

MolPainter: A Tool for Painting and Solvating LayeredMolecular Systems MolPainter presents the metaphor of painting as an abstraction for the construction of complex layered molecular systems.In particular, systems whose equilibrium states exhibit distinctive visual artifacts can be intentionally crafted through interactive, visually-oriented molecule placement.This is in contrast to non-interactive methods, which allow neither manual placement of molecules nor visual confirmation of desired states.The principal use-case is presented for modelling lipid bilayers with molecular dynamics simulation, though MolPainter may be used to construct any layered molecular system provided appropriate PDB-format files to define molecules (Figure 1). Computer science ; Construct (python library) ; Abstraction ; Painting ; Computer graphics (images) ; Programming language Various Chemistry Research Topics ; Protein Structure and Dynamics ; Lipid Membrane Structure and Behavior
Authors: Raúl Santiago | Sergi Vela | Mercè Deumal | Jordi Ribas‐Ariño
Source: Digital Discovery (article, 2023-11-14)
Field: Materials Science — Materials Chemistry

Unlocking the predictive power of quantum-inspired representations for intermolecular properties in machine learning New MODA descriptor, a quantum-inspired representation enhancing ML predictions of molecular properties. By using a wave-function guess, MODA captures electronic structure intricacies to excel in intermolecular property predictions. Intermolecular force ; Representation (politics) ; Property (philosophy) ; Computer science ; Quantum ; Artificial intelligence ; Function (biology) ; Power (physics) ; Wave function ; Theoretical computer science ; Machine learning ; Statistical physics ; Quantum mechanics ; Physics ; Molecule Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics