jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Subhash Khatarkar | Kamlesh Ahirwar
Source: International Journal of Membrane Science and Technology (article, 2023-09-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning Colossal Magnetoresistance Effect Through Chemical Substitution In Perovskite Manganites Objective: This research is focused on the colossal magnetoresistance (CMR) effect tunability via chemical substitution in perovskite manganites. The objective is to learn how changing the chemical structure of these compounds affect their magnetic and electronic characteristics particularly the CMR effect. Methods: Perovskite manganite materials were prepared by the chemical substitution method to tune the composition of transition metal ions and rare-earth elements. The structural, magnetic, and electronic characterizations were done by the means of X-ray diffraction, magnetization measurements, and electrical transport measurements. Results: The study showed that the selective chemical substitution within the perovskite structure could be used to modulate the CMR effect in manganite materials. Due to the differences in chemical structure the magnetic ordering, charge carrier concentration and electronic band structure are altered which in turn influence the magnitude of the CMR effect. For example, specific chemical substitutions were shown to remarkably strengthen the CMR effect, leading to better magnetoresistance characteristics. Conclusion: This study demonstrates the possibility of tuning the CMR effect by the chemical substitution of Mn perovskite materials. By manipulating the chemical composition, it is achievable to fine-tune the magnetic and electronic characteristics for various spintronics, magnetic sensors and other devices that need high magnetoresistance effects. The results help to gain more knowledge about CMR in manganite systems and provide the guidance for the research on improving their performance. Manganite ; Colossal magnetoresistance ; Magnetoresistance ; Perovskite (structure) ; Materials science ; Spintronics ; Charge ordering ; Magnetization ; Condensed matter physics ; Giant magnetoresistance ; Chemical composition ; Ferromagnetism ; Chemistry ; Crystallography ; Magnetic field ; Charge (physics) ; Physics Magnetic and transport properties of perovskites and related materials ; Advanced Thermoelectric Materials and Devices ; Gas Sensing Nanomaterials and Sensors
Authors: Si‐Hao Shen | San‐Tai Wang | Jianbing Chen | Wei‐Hui Fang | Jian Zhang
Source: Inorganic Chemistry (article, 2023-05-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Supramolecular Chemistry of Windmill-like Al<sub>10</sub> Clusters: Adjustable Guests and Hydrogen-Bonding Networks for Enhanced Optical Limiting The interest in cluster chemistry lies not only in the development of new types of geometric structures but also in the higher-level connectivity and assembly of clusters at the supramolecular level. Here, we report a novel windmill-like Al<sub>10</sub> cluster and consider this geometrically unique cluster as an anionic node assembled together with different cationic guests such as imidazolium and guanidinium. These guests with different hydrogen-bond angles can help to obtain a series of diverse hydrogen-bonding networks and then manipulate the stacking mode of hosts and guests. Furthermore, we realized a supramolecular approach to fine-tune the optical limiting properties of the cluster. This work not only enriches the host-guest chemistry of ionic windmill-like clusters but also opens up more possibilities for aluminum oxo cluster-based hydrogen-bonded frameworks. Chemistry ; Supramolecular chemistry ; Stacking ; Cluster (spacecraft) ; Hydrogen bond ; Ionic bonding ; Limiting ; Node (physics) ; Crystallography ; Chemical physics ; Molecule ; Ion ; Crystal structure ; Organic chemistry ; Physics Magnetism in coordination complexes ; Crystallography and molecular interactions ; Nanocluster Synthesis and Applications
Authors: Ty Balduf | James D. Blakemore | Marco Caricato
Source: ChemRxiv (preprint, 2023-06-15)
Field: Chemistry — Inorganic Chemistry

Computational Insights into Ligand Influences on Hydrogen Generation with [Cp*Rh] Hydrides This work reports a computational investigation of the effect of ancillary ligands on the activity of a Rh catalyst for hydrogen evolution based on the [Cp*Rh] motif (Cp* = η5-pentamethylcyclopentadienyl). Specifically, we investigate why a bipyridyl (bpy) ligand leads to H2 generation but diphenylphosphino-based (dpp) ligands do not. We compare the full ligands to simplified models and systematically vary structural features to ascertain their effect on the reaction energy of each catalytic step. The calculations, based on density functional theory, show that the main effect on reactivity is the choice of linker atom, followed by its coordination. In particular, P stabilizes the intermediate Rh-hydride species by donating electron density to the Rh, thus inhibiting the reaction towards H2 generation. Conversely N, a more electron withdrawing center, favors H2 generation at the price of destabilizing the hydride intermediate, which cannot be isolated experimentally and makes determining the mechanism for this reaction more difficult. We also find that steric effects of bulky substituents on the main ligand scaffold can lead to large effects on the reactivity, which may be challenging to fine-tune. On the other hand, structural features like the bite angle of the bidentate ligand have a much smaller impact on reactivity. Therefore, we propose that the choice of linker atom is key for the catalytic activity of this species, which can be further fine-tuned by a proper choice of electron-directing groups on the ligand scaffold. Reactivity (psychology) ; Steric effects ; Chemistry ; Hydride ; Ligand (biochemistry) ; Density functional theory ; Denticity ; Catalysis ; Linker ; Hydrogen atom ; Stereochemistry ; Computational chemistry ; Combinatorial chemistry ; Hydrogen ; Metal ; Organic chemistry ; Alkyl Asymmetric Hydrogenation and Catalysis ; Electrocatalysts for Energy Conversion ; Metalloenzymes and iron-sulfur proteins
Authors: Daniel Maldonado‐Lopez | José L. Mendoza-Cortés
Source: ChemRxiv (preprint, 2023-06-06)
Field: Materials Science — Materials Chemistry

Exquisite Control of Electronic and Spintronic Properties on Highly Porous Covalent Organic Frameworks (COFs): Transition Metal Intercalation in Bilayers Two-dimensional covalent organic frameworks (2D COFs) are crystalline organic porous materials that are stacked in a layered fashion. In general, these materials have excellent structural tunability, which can be achieved through the various tools of organic synthesis. Their layered and porous nature makes them attractive candidates for electronics, optoelectronics, and catalysis. However, their application is still limited due to relatively poor $\pi$-delocalization. In this paper, we computationally explore a novel 2D COF architecture, consisting of only two crystalline atomic layers comprised of benzene, boroxine, and triazine rings. We study the intercalation of first-row transition metals in the bilayer to enhance and fine-tune their electronic behavior. Furthermore, we perform a systematic study to understand the magnetic behavior of the intercalated transition metals. We found that the concentration and position of transition metals in the structure can drastically change the 2D COFs' electronic and magnetic features. Furthermore, based on their spin-polarized electronic properties, we highlight potential applications in the fields of optoelectronics, photocatalysis, and spintronics. Materials science ; Spintronics ; Transition metal ; Delocalized electron ; Nanotechnology ; Covalent bond ; Porosity ; Intercalation (chemistry) ; Bilayer ; Catalysis ; Chemistry ; Membrane ; Inorganic chemistry ; Condensed matter physics ; Organic chemistry Covalent Organic Framework Applications ; Graphene research and applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Md. Mushfequr Rahman | Hluf Hailu Kinfu | Erik S. Schneider | Nicolás Cevallos-Cueva | Volker Abetz
Source: SSRN Electronic Journal (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Charge and Size Selective Thin Film Composite Membranes Having Tannic Acid – Ferric Ion Network as Selective Layer Tannic acid ; Membrane ; Composite number ; Layer (electronics) ; Ion ; Materials science ; Charge (physics) ; Thin-film composite membrane ; Ferric ; Chemical engineering ; Thin layer ; Chemistry ; Composite material ; Inorganic chemistry ; Organic chemistry ; Engineering ; Physics ; Biochemistry Synthesis and properties of polymers ; Fuel Cells and Related Materials ; Membrane Separation Technologies
Authors: Jeong‐Eun Park
Source:  (article, 2023-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonics in cubic Au crystals Plasmonics utilize light-matter interaction at a dimension smaller than the wavelength of light. Due to their flexible shapes and geometries, metal-based plasmonic materials can be a reliable tool for obtaining desired plasmonic near- and far-field properties. In this talk, I will first introduce the highly controlled synthesis of gold nanocubes. The strategy relies on surface-protecting agents-dependent growth kinetics control and shape-selective flocculation process, which yielded exquisite control over the shape with an ultrahigh yield exceeding 98%. In this manner, structural fine-tuning is translated into controllability and high uniformity of optical signals. Adapting the concept of plasmon hybridization theory, I also developed plasmonic cube-in-cube nanoparticles where the coupling between core and shell supports super-radiant plasmon modes with an increased radiative damping rate. As a result, the cube-in-cube nanoparticles showed the highest photoluminescence quantum yield reported for metallic nanostructures without photobleaching or photoblinking. Plasmon ; Materials science ; Photoluminescence ; Optoelectronics ; Cube (algebra) ; Nanoparticle ; Wavelength ; Plasmonic nanoparticles ; Surface plasmon ; Photobleaching ; Quantum yield ; Nanotechnology ; Optics ; Physics ; Geometry ; Fluorescence Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Copper-based nanomaterials and applications
Authors: Ziyad S. Haidar
Source: Biofunctional Materials (article, 2023-03-15)
Field: Materials Science — Biomaterials

Polymicellar-based drug delivery systems for use in nanodentistry Polymer-based therapeutics is a precipitously-growing Research, Developmentand Innovation (R&D&I) translational field of bioengineering for biomedicine. The last decade has witnessed an exponential rise in interest from Dentistry, in general and Oral Oncology (extending to cranio-maxillo-facial), in particular. Basically, the area comprises the design, development, characterization, evaluation and fine-tuning (refinement) of polymer-drug and polymer-protein conjugates, macromolecular drug delivery systems, and polymeric micelles that incorporate covalently-bound drugs, bioactive agents and polyplexes for controlled pharmaceutic and DNA delivery. Accordingly, tackling drug delivery-related issues, including mode-of-administration, encapsulation efficiency, loading capacity, release pharmaco-kinetics, bio-safety and -efficacy became key in nanomedicine and nanoDentistry of today and tomorrow. Herein, nano-sized drug delivery vehicles and carriers can represent a cornerstone in the ongoing efforts for controlled drug development, formulation, optimization and translation from bench-top to chair-side; to the clinic and our patients. Indeed, the self-assembly of amphiphilic polymers, or aggregation colloids (in solution), commonly referred to as polymeric micelles, continue to represent an invaluably desirable and pursued small-scale, easy-to formulate, -characterize and -sterilize tool in pharmaceutical innovation, mainly, in overcoming critical issues in drug delivery, including low water solubility in biological fluids and poor drug permeability across biological barriers. Yet, challenges, related to post-administration stability and behavior (pre-clinical and clinical) for example, continue to drive the present R&D&I efforts across the World. Dentistry and Oro-Dental Health Care including Oral and Cranio-Maxillo-Facial (Surgery and) Oncology are no exception. Therefore, in this special review, a concise presentation and discussion of the past, present and future of polymer-based micelles and nano-micelles, including characterization parameters, methods of preparation, drug(s) loading/delivery and challenges, is presented, via integrating illustrations of pertinent a range of uses and applications, in an attempt to bridge the gap between biomaterial engineering, pharmaceutics, nano-biotechnology, innovative clinical translation and the curious junior/senior investigator. Drug delivery ; Nanomedicine ; Nanotechnology ; Drug ; Medicine ; Materials science ; Pharmacology ; Nanoparticle Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Drug Solubulity and Delivery Systems
Authors: Hyun Park | Ruijie Zhu | E. A. Huerta | Santanu Chaudhuri | Emad Tajkhorshid | Donny Cooper
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-05-10)
Field: Materials Science — Materials Chemistry

End-to-end AI Framework for Interpretable Prediction of Molecular and Crystal Properties Pretrained models for "End-to-end AI Framework for Interpretable Prediction of Molecular and Crystal Properties" paper accepted by MLST journal. End-to-end principle ; Crystal structure prediction ; Crystal (programming language) ; Computer science ; Artificial intelligence ; Chemistry ; Crystallography ; Crystal structure ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Clémence Schvartzman
Source: theses.fr (ABES) (preprint, 2023-11-28)
Field: Chemistry — Organic Chemistry

From structure to bioactivity : exploring confinement effects in multicompartment and multicomponent vesicles Artificial cells are designed to replicate the characteristics of natural cells, allowing scientists to investigate biological processes and the origin of life. In the last decades, there has been a significant advancement in creating artificial cells through both top-down and bottom-up approaches. Various materials such as lipids, polymers, lipid/polymer hybrids, natural cell membranes, colloids and coacervates have been used to fabricate various artificial cell components. These materials can be modified by introducing proteins and genes onto the cell surface or encapsulating them inside the cells, which determine the properties of artificial cells. These properties encompass functions such as energy generation, cellular growth, morphological alterations, division, transmembrane transportation, environmental responsiveness, and mobility. Herein, compartmentalization has been our main focus of research as it orchestrates every reaction and function of eukaryotic cells. This involved various approaches ranging from the co-encapsulation of membranebound and membraneless organelles within one single vesicle, to controlling the Liquid-Liquid Phase separation of functional thermo-responsive Elastin-Like Polypeptides to assemble membraneless organelles. This has been a unique way to fine-tune enzymatic reactions dynamically as a response to an osmotic change in isothermal conditions. Finally, our in-depth analysis of the interactions between enzymes and coacervates has yielded invaluable insights into this intricate process. Vesicle ; Nanotechnology ; Materials science ; Chemistry ; Membrane ; Biochemistry Fullerene Chemistry and Applications ; Lipid Membrane Structure and Behavior
Authors: A. Rosenberg | Gary P. Kushto | Sang‐Ho Lee
Source:  (article, 2023-03-14)
Field: Materials Science — Polymers and Plastics

Amorphous optical polyimides for thermally stable, high-temperature optical components We have investigated a select group of amorphous aromatic polyimides to determine their potential suitability in fabricating thermally stable optical components, intended for use at high temperatures. Compared to current commercial polymers, these polyimides have much higher glass transition and decomposition temperatures, and also have much lower thermo-optic and thermal expansion coefficients. This combination of characteristics makes them potentially useful in a wide range of commercial and military applications. To better understand the optical properties of these polyimides, we have investigated correlations between several aspects of their chemical structures and their thermo-optical properties. Our study consisted of synthesizing variations of these polyimides, which incorporated targeted structural modifications, and then correlating these structures with trends observed in their optical properties. The modifications studied included the substitution of a variety of side groups that affect the low-frequency vibrational modes, the substitution of structural isomers with distinct symmetries, and the introduction of functional groups that alter the monomer-level anisotropy. Furthermore, we also investigated copolymerization in compatible pairs of monomers as a means of fine-tuning the thermo-optical properties. Materials science ; Monomer ; Amorphous solid ; Polymer ; Glass transition ; Copolymer ; Anisotropy ; Thermal decomposition ; Chemical physics ; Chemical engineering ; Optoelectronics ; Composite material ; Optics ; Organic chemistry ; Chemistry Synthesis and properties of polymers ; Semiconductor Lasers and Optical Devices ; Photonic and Optical Devices
Authors: Maryam Khosravian | E. Bascones | José L. Lado
Source: arXiv (Cornell University) (preprint, 2023-07-10)
Field: Materials Science — Materials Chemistry

Moire-enabled topological superconductivity in twisted bilayer graphene Twisted van der Waals materials have risen as highly tunable platform for realizing unconventional superconductivity. Here we demonstrate how a topological superconducting state can be driven in a twisted graphene multilayer at a twist angle of approximately 1.6 degrees proximitized to other 2D materials. We show that an encapsulated twisted bilayer subject to induced Rashba spin-orbit coupling, s-wave superconductivity and exchange field generates a topological superconducting state enabled by the moire pattern. We demonstrate a variety of topological states with different Chern numbers highly tunable through doping, strain and bias voltage. Our proposal does not depend on a fine tuning of the twist angle, but solely on the emergence of moire minibands and is applicable for twist angles between 1.3 and 3 degrees. Our results establish the potential of twisted graphene bilayers to create artificial topological superconductivity without requiring ultraflat dispersions. Superconductivity ; Bilayer graphene ; Graphene ; Topology (electrical circuits) ; Condensed matter physics ; van der Waals force ; Materials science ; Physics ; Nanotechnology ; Quantum mechanics ; Molecule Graphene research and applications ; Topological Materials and Phenomena ; 2D Materials and Applications
Authors: Shu Qian | Fengli Yu | Yexin Luo | Bing Yuan | Congxia Xie | Shitao Yu
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Polyethylene Glycol–Bridged Diimidazolium Polyoxometalates: Thermoregulated Reusable Catalysts for Selective Oxidation of Toluene to Benzaldehyde Benzaldehyde ; Toluene ; Polyethylene glycol ; Catalysis ; Organic chemistry ; Chemistry ; Nuclear chemistry Polyoxometalates: Synthesis and Applications ; Oxidative Organic Chemistry Reactions ; Chemical Synthesis and Reactions
Authors: Brian Diamond | Lillian Payne | Christopher H. Hendon
Source: Research Square (preprint, 2023-01-04)
Field: Chemistry — Inorganic Chemistry

Ligand field tuning of d-orbital energies in MOF clusters Field (mathematics) ; Ligand field theory ; Ligand (biochemistry) ; Physics ; Chemistry ; Chemical physics ; Quantum mechanics ; Mathematics ; Pure mathematics ; Ion Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Magnetism in coordination complexes
Authors: Samir Farhat | Elyes Dhaouadi | Wafa Alimi | Ivaylo Hinkov | Manef Abderrabba
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Graphene Synthesis by Electromagnetic Induction Heating: Domain Size and Morphology Control Graphene ; Induction heating ; Morphology (biology) ; Domain (mathematical analysis) ; Control (management) ; Materials science ; Nanotechnology ; Physics ; Computer science ; Mathematics ; Biology ; Artificial intelligence ; Mathematical analysis ; Quantum mechanics ; Zoology Graphene research and applications ; Carbon Nanotubes in Composites ; Radiation Effects in Electronics
Authors: Lijun Chen | Qin Hou | Yu-Jia Cheng | Ming‐Bu Luo | Er‐Xia Chen | Yu-Mei Dai | Xuechou Zhou | Huili Zheng | Qipu Lin
Source: Crystal Growth & Design (article, 2023-04-17)
Field: Chemistry — Organic Chemistry

Lanthanum-Centered Organotin Oxysulfide Clusters with Substitutable Coordinating Amide Solvent Molecules for Tuning Blue Light Emission Three novel heterometallic oxysulfide clusters with different coordination small organic molecules have been solvothermally synthesized and structurally characterized, i.e., [(nBuSn)3La(DTT)3(DETA)(L)] (nBuSn = n-butyltin; DTT = 1,4-dithiothreitol; DETA = diethylenetriamine; L = N,N-dimethylformamide (DMF) (1), N-methyl pyrrolidone (NMP) (2), and N-methyl formanilide (MFA) (3)). These clusters are a bowl-shaped structure, composed of a central DETA-coordinated La3+ cation fixed in the triangle ring, [(nBuSn)3(DTT)3], and an amide molecule bonded to La3+ confined inside the bowl. The coordinated amides can be changed and served as a molecular regulator to optimize the microsteric interaction between the clusters and further the physicochemical property. Remarkably, the crystals of 1 exhibit strong blue-violet light emission with the photoluminescence quantum yield (PLQY) of 3.69%, which significantly exceeds than that of 2 and 3 and most of the other organotin oxysulfide clusters. Theoretical calculations and Hirshfeld surface analyses indicate that the weak amide-oriented intercluster interactions of the compounds can regulate their photoluminescence (PL) efficiency. This work provides a paradigm to reveal the relationships between its PL and structurally fine-tuned coordination species. Photoluminescence ; Amide ; Diethylenetriamine ; Chemistry ; Quantum yield ; Molecule ; Dimethylformamide ; Solvent ; Crystallography ; Cluster (spacecraft) ; Materials science ; Organic chemistry ; Fluorescence Organometallic Compounds Synthesis and Characterization ; Organometallic Complex Synthesis and Catalysis ; Inorganic Chemistry and Materials