jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Louwanda Lakiss | Cassandre Kouvatas | Jean‐Pierre Gilson | Valentin Valtchev | Svetlana Mintova | Christian Fernandéz | Robert L. Bedard | Suheil Abdo | Jeffery C. Bricker
Source: The Journal of Physical Chemistry C (article, 2021-09-07)
Field: Chemistry — Spectroscopy

Atomic-Insight into Zeolite Catalyst Forming—an Advanced NMR Study The main goal of this study is to understand, at the atomic level, the chemical interactions occurring between an active phase, a FAU zeolite in this case, and its binder during catalyst forming. This unit operation is a critical step in catalyst scale up and commercialization but has not received the attention it deserves from academia. Herein, we present atomic level insight into the solid-state chemistry taking place during the extrusion process by advanced NMR spectroscopy techniques (indirect 27Al{1H}DNP MAS and 27Al-{29Si} J-HMQC). In particular, we: (i) elucidate the chemical reactions taking place between a type Y FAU zeolite (Si/Al = 2.3) and a binder (pseudo-boehmite), producing new active sites different than those present in either the zeolite or binder and (ii) determine the location of these new active sites by a combination of DNP build-up time (TDNP) extracted from {1H}–27Al saturation-recovery cross polarization experiments and 2D heteronuclear 29Si–27Al NMR. This illustrates the power of advanced NMR techniques to elucidate the nature and location of newly created active sites during catalyst forming and provides insight into a key step to further fine-tune industrial catalysts. Heteronuclear molecule ; Zeolite ; Catalysis ; Atomic units ; Nuclear magnetic resonance spectroscopy ; Solid-state nuclear magnetic resonance ; Boehmite ; Materials science ; Chemistry ; Chemical engineering ; Organic chemistry ; Nuclear magnetic resonance ; Engineering ; Physics Advanced NMR Techniques and Applications ; Zeolite Catalysis and Synthesis ; Advanced Battery Materials and Technologies
Authors: Pericle Vărășteanu | Cosmin Romanițan | Bratosin Irina | N. Djourelov | Raluca Gavrilă | Antonio Radoi | Mihaela Kusko
Source: Materials Chemistry and Physics (article, 2021-03-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring the impact of MoS2 on the performance of the planar solid micro-supercapacitor Supercapacitor ; Materials science ; Pseudocapacitance ; Molybdenum disulfide ; Horizontal scan rate ; Nanocomposite ; Electrode ; Electrolyte ; Capacitance ; Chemical engineering ; Nanotechnology ; Substrate (aquarium) ; Current collector ; Composite material ; Electrochemistry ; Chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advancements in Battery Materials
Authors: Francis L. Buguis | Paul D. Boyle | Joe B. Gilroy
Source: Dyes and Pigments (article, 2021-12-05)
Field: Materials Science — Materials Chemistry

Benzothiazole-substituted boron difluoride formazanate dyes Benzothiazole ; HOMO/LUMO ; Chemistry ; Boron ; Photochemistry ; Redox ; Absorption (acoustics) ; Combinatorial chemistry ; Band gap ; Ligand (biochemistry) ; Molecule ; Materials science ; Organic chemistry Luminescence and Fluorescent Materials ; Conducting polymers and applications ; Organic Light-Emitting Diodes Research
Authors: Amy Goodson | Maxwell S. Rick | Jessie E. Troxler | Henry S. Ashbaugh | Julie Albert
Source: ACS Applied Polymer Materials (article, 2021-12-15)
Field: Materials Science — Materials Chemistry

Blending Linear and Cyclic Block Copolymers to Manipulate Nanolithographic Feature Dimensions Block copolymers (BCPs) consist of two or more covalently bound chemically distinct homopolymer blocks. These macromolecules have emerging applications in photonics, membrane separations, and nanolithography stemming from their self-assembly into regular nanoscale structures. Theory suggests that cyclic BCPs should form features up to 40% smaller than their linear analogs while also exhibiting superior thin-film stability and assembly dynamics. However, the complex syntheses required to produce cyclic polymers mean that a need for pure cyclic BCPs would present a challenge to large-scale manufacturing. Here, we employ dissipative particle dynamics simulations to probe the self-assembly behavior of cyclic/linear BCP blends, focusing on nanofeature size and interfacial width as these qualities are critical to nanopatterning applications. We find that for mixtures of symmetric cyclic and linear polymers with equivalent lengths, up to 10% synthetic impurity has a minimal impact on cyclic BCP feature dimensions and interfacial roughness. On the other hand, blending with cyclic BCPs provides a route to "fine-tune" linear BCP feature sizes. We analyze simulated blend domain spacings within the context of strong segregation theory and find significant deviations between simulation and theory that arise from molecular-level packing motifs not included in theory. These insights into blend self-assembly will assist experimentalists in rationally designing BCP materials for advanced nanolithography applications. Dissipative particle dynamics ; Materials science ; Nanolithography ; Polymer ; Copolymer ; Nanotechnology ; Nanoscopic scale ; Context (archaeology) ; Self-assembly ; Chemical physics ; Physics ; Fabrication ; Composite material Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization ; Composite Material Mechanics
Authors: Khalid Naim | Subash Chandra Sahoo | P. Venugopalan | Prakash P. Neelakandan
Source: Crystal Growth & Design (article, 2021-06-10)
Field: Materials Science — Materials Chemistry

Remarkable Self-Assembly of Salicylideneimine-Boron Complexes into Plastic Crystals and Organogels Salicylideneimine-boron complexes are known to exhibit interesting photophysical properties, but fine-tuning their luminescence and mechanical properties through side-chain engineering is hitherto unknown. We report two salicylideneimine-boron complexes, the self-assembly and photophysical properties of which are reliant on the side chains: an alkyl chain imparted plasticity to the single crystals, while a fluoroalkyl chain facilitated gelation. The flexible crystals of the compound containing the alkyl chain displayed optical waveguide properties, whereas the fluorous molecule was employed for white light emission and hydrophobic luminescent marker applications. Crystallography and NMR studies indicated that weak C–H···F and B–F···π interactions are the key in defining the distinctive self-assembly behavior of these compounds. Alkyl ; Boron ; Luminescence ; Self-assembly ; Side chain ; Molecule ; Crystallography ; Chemistry ; Polymer ; Materials science ; Polymer chemistry ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Optoelectronics Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Supramolecular Self-Assembly in Materials
Authors: Kai‐Ping Xie | Si‐Guo Wu | Long‐Fei Wang | Guo‐Zhang Huang | Zhao‐Ping Ni | Ming‐Liang Tong
Source: Dalton Transactions (article, 2021-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A spin-crossover phenomenon in a 2D heterometallic coordination polymer with [Pd(SCN)<sub>4</sub>]<sup>2−</sup>building blocks Two new two-dimensional (2D) coordination polymers, [Fe<sup>II</sup>(L)<sub>2</sub>{Pd<sup>II</sup>(SCN)<sub>4</sub>}] (L<sub>1</sub> = 3-(9-anthracenyl)-pyridine (1) and L<sub>2</sub> = 4-(9-anthracenyl)-pyridine (2)), were constructed by employing square-planar [Pd(SCN)<sub>4</sub>]<sup>2-</sup> building blocks. Compound 1 exhibits a complete spin-crossover (SCO) behaviour under normal atmospheric pressure, and represents the first SCO example in a 2D system containing [Pd(SCN)<sub>4</sub>]<sup>2-</sup> units. In contrast, compound 2 only shows paramagnetic behaviour at measured temperatures. It is clear that the fine-tuning of the monodentate ligand can modulate the ligand field and packing fashions, which sheds light on developing new SCO materials. Spin crossover ; Coordination polymer ; Polymer ; Crossover ; Spin (aerodynamics) ; Crystallography ; Materials science ; Chemistry ; Condensed matter physics ; Chemical physics ; Physics ; Thermodynamics ; Organic chemistry ; Computer science Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes
Authors: Silvia Nuti | Carlos Fernández‐Lodeiro | Javier Fernández‐Lodeiro | Adrián Fernández‐Lodeiro | Jorge Pérez‐Juste | Isabel Pastoriza‐Santos | Alec P. LaGrow | Oliver Schraidt | José Luís Capelo | Carlos Lodeiro
Source: Journal of Colloid and Interface Science (article, 2021-12-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polyallylamine assisted synthesis of 3D branched AuNPs with plasmon tunability in the vis-NIR region as refractive index sensitivity probes Surface plasmon resonance ; Colloidal gold ; Materials science ; Nanoparticle ; Dynamic light scattering ; Surface modification ; Allylamine ; Plasmon ; Branching (polymer chemistry) ; Nanotechnology ; Nanorod ; Chemical engineering ; Refractive index ; Scanning electron microscope ; Morphology (biology) ; Plasmonic nanoparticles ; Chemistry ; Optoelectronics ; Polyelectrolyte ; Polymer Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticle-Based Drug Delivery ; Quantum Dots Synthesis And Properties
Authors: Anupama Das | Narayanaswamy Jayaraman
Source: Carbohydrate Research (review, 2021-07-29)
Field: Chemistry — Organic Chemistry

Aglycon reactivity as a guiding principle in latent-active approach to chemical glycosylations Chemistry ; Glycosylation ; Moiety ; Reactivity (psychology) ; Glycosyl ; Substituent ; Glycosyl donor ; Anomer ; Combinatorial chemistry ; Stereochemistry ; Biochemistry Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Chemical Synthesis and Analysis
Authors: Jonathan Almazán-Celis | L. E. Díaz-Sánchez | Oscar Olea-Mejía | Luc Piraux | Joaquín de la Torre Medina
Source: Journal of Magnetism and Magnetic Materials (article, 2021-03-05)
Field: Materials Science — Materials Chemistry

Ferromagnetic resonance study on the influence of the electrolytic bath acidity on the magnetic anisotropy of Ni nanowires Materials science ; Ferromagnetic resonance ; Magnetic anisotropy ; Crystallite ; Nanowire ; Anisotropy ; Ferromagnetism ; Electrolyte ; Texture (cosmology) ; Nuclear magnetic resonance ; Condensed matter physics ; Magnetization ; Nanotechnology ; Magnetic field ; Metallurgy ; Optics ; Chemistry ; Physics ; Electrode Anodic Oxide Films and Nanostructures ; Magnetic properties of thin films ; Nanoporous metals and alloys
Authors: Kevin Kantize | Vuyelwa Ngwenya | Irvin Noel Booysen | Allen Mambanda
Source: Polyhedron (article, 2021-04-22)
Field: Chemistry — Electrochemistry

Electrocatalytic determination of mercury cations at the interfaces of gold electrodes modified with self-assembled monolayers of cobalt phthalocyanines and electropolymerized 3-hexylthiophene films Monolayer ; Chemistry ; Cobalt ; Electrode ; Benzothiazole ; Divalent ; Self-assembled monolayer ; Electrochemistry ; Mercury (programming language) ; Selectivity ; Inorganic chemistry ; Molecule ; Analytical Chemistry (journal) ; Organic chemistry ; Catalysis ; Physical chemistry Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Arvind Kumar Jain | Arindam Gupta | Chandrabose Karthikeyan | Piyush Trivedi | Anita Dutt Konar
Source: Chemistry & Biodiversity (article, 2021-09-06)
Field: Chemistry — Organic Chemistry

Unravelling the Selectivity of 6,7‐Dimethyl Quinoxaline Analogs for Kinase Inhibition: An Insight towards the Development of Alzheimer's Therapeutics Untangling the most selective kinase inhibitors via pharmacological intervention remains one of the challenging affairs to date. In accordance to this drift, herein we describe the design and synthesis of a set of new heterocyclic analogs consisting of 6,7-dimethyl Quinoxaline, appended to a connector, employing Schiff base strategy (Compounds I-IX). The compounds were characterized by various spectroscopic techniques and the kinase inhibition assay were performed on few prime members of the CMGC family namely the GSK3β, DYRK1A and CLK1 receptors, respectively, that have been known to be directly involved in hyperphosphorylation of Tau. Interestingly the biological evaluation results revealed that Compounds IV and V, with bromo/chloro functionalities in the aromatic core were advantaged of being highly selective towards the target GSK3β over others. To strengthen our analysis, we adopted molecular modelling studies, where compounds IV/V were redocked in the same grid 4AFJ, as that of the reference ligand, 5-aryl-4-carboxamide-1,3-oxazole. Surprisingly, our investigation underpinned that for both the compounds IV/V, a primary H-bonding existed between the designed molecules (IV/V) and Val 135 residue in the receptor GSK3β, in line with the reference ligand. We attribute this interaction to instigate potency in the compounds. Indeed the other non-covalent interaction, between the derivative's aromatic nucleus and Arg 141/Thr 138 in the receptor GSK3β, might have been responsible for enhancing the selectivity in the targets. Overall, we feel that the present work depicts a logical demonstration towards fine tuning the efficacy of the inhibitors through systematic adjustment of electron density at appropriate positions in the aromatic ring be it the main quinoxaline or the other aromatic nucleus. Thus this pathway offers a convenient strategy for the development of efficient therapeutics for diversified neurodegenerative diseases like that of Alzheimer's. Chemistry ; DYRK1A ; Quinoxaline ; Selectivity ; Combinatorial chemistry ; Kinase ; Ligand (biochemistry) ; Pharmacophore ; Stereochemistry ; Receptor ; Biochemistry ; Organic chemistry Synthesis and Biological Evaluation ; Bioactive Compounds and Antitumor Agents ; Synthesis and biological activity
Authors: Yicheng Wang | Zuhai Lei | Cong Wang | Chong Cao | Jiayi Hu | Ling Du | Limei Han | Cong Li
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Unsymmetrical pentamethine cyanines for visualizing physiological acidities from the whole-animal to the cellular scale with pH-responsive deep-red fluorescence Acidity plays an important role in numerous physiological and pathological events. Non-invasively monitoring pH dynamics would be valuable for understanding pathological processes and optimizing therapeutic strategies. Although numerous near-infrared (NIR) fluorophores have been developed to monitor acidification <i>in vivo</i>, the experimental results are difficult to verify at the molecular or cellular level using a fluorescence microscope or flow cytometer due to the lack of lasers with excitation wavelengths in the NIR wavelength range. This work presents a sequential condensation strategy for obtaining unsymmetrical pentamethine cyanines with fine-tuned p<i>K</i> <sub>a</sub> values and improved yields. These deep-red fluorophores with pH responsiveness can not only be used to monitor acidification in live cells using confocal microscopic imaging and flow cytometry, but they can also be used to non-invasively identify infected tissue with a low pH value in live mouse models. In addition, the acidity in infected tissue slices was verified under a conventional confocal microscope. Overall, this work demonstrates a new synthetic method with improved yields for unsymmetrical pentamethine cyanines that can report acidity. These pH-responsive deep-red fluorophores not only provide new tools for accessing pH-associated physiological and pathological events, but they can also help in understanding <i>in vivo</i> imaging results at the molecular or cellular level due to their detectability by multiple imaging instruments. Cyanine ; Fluorescence ; Chemistry ; Photochemistry ; Biophysics ; Biology Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Nitric Oxide and Endothelin Effects
Authors: Muhammad Taha Sultan | Kristina Ignatova | Einar B. Thorsteinsson | Unnar B. Arnalds
Source: Thin Solid Films (article, 2021-12-12)
Field: Materials Science — Polymers and Plastics

Structural morphology and electrical transitions of V<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"><mml:msub><mml:mrow/><mml:mn>3</mml:mn></mml:msub></mml:math> thin films grown on SiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>/Si by high power impulse magnetron sputtering Materials science ; Stoichiometry ; Analytical Chemistry (journal) ; Electrical resistance and conductance ; Electrical resistivity and conductivity ; Chemistry ; Composite material ; Physics ; Physical chemistry Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Ga2O3 and related materials
Authors: Watinee Nunthakitgoson | Anawat Thivasasith | Thana Maihom | Chularat Wattanakit
Source: Physical Chemistry Chemical Physics (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Effects of single and double active sites of Cu oxide clusters over the MFI zeolite for direct conversion of methane to methanol: DFT calculations In this work, we investigate the effect of various species of Cu oxide clusters including single and double active sites incorporated in the MFI zeolite framework for the direct conversion of methane to methanol. An M06-2X density functional calculation is employed to fine-tune the suitable number and species of active sites and to provide insights into the effect of the active sites on the reaction mechanism of methane to methanol. Two models, single and double active sites of Cu oxide clusters, have been chosen, in which the single active site of Cu oxide clusters, (mono(μ-oxo)dicopper(ii)), is located at the Al1'-Al12' pair ([Cu(μ-O)Cu]2+@Al1'-Al12'/MFI) or at the Al6-Al7 pair ([Cu(μ-O)Cu]2+@Al6-Al7/MFI) in the MFI framework. For the double active sites of Cu oxide clusters, two species of double active sites of Cu oxide are considered. The first one is the double active site of mono(μ-oxo)dicopper(ii) containingtwo Al-Al pairs (Al1'-Al12' and Al6-Al7 pairs) in the MFI framework (2[Cu(μ-O)Cu]2+/MFI) and the other is the double active site of trans-μ-1,2-peroxo dicopper(ii), which occupies two Al-Al pairs (Al1'-Al12' and Al6-Al7 pairs) in the MFI framework (2[Cu(μ-1,2-peroxo)Cu]2+/MFI). Furthermore, the activation energy for C-H bond dissociation in direct methane conversion to methanol is considered. Compared with the single active site of [Cu(μ-O)Cu]2+/MFI, the double active sites, in particular (2[Cu(μ-O)Cu]2+/MFI), exhibited the lowest activation energy, approximately 12.5 kcal mol-1. The high charge transfer between activated methane and Cu oxide active sites and also the high negative partial charge at the bridging oxygen of Cu oxide active sites, which directly interact with the methane molecule and abstracts its H atom, are considered as the important factors which affect the catalytic activity of Cu oxide clusters for direct methane conversion to methanol. These findings strongly support that the number and species of Cu oxide active sites incorporated in the MFI framework can highly affect the reaction mechanism of methane to methanol. Zeolite ; Methane ; Methanol ; Chemistry ; Oxide ; Work (physics) ; Inorganic chemistry ; Catalysis ; Chemical engineering ; Organic chemistry ; Thermodynamics Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Zeolite Catalysis and Synthesis
Authors: Ali Nourdine | Julien Giboz | Rachel Le Brouster | Florence Dubelley | Sylvain Carrier | Lionel Tenchine | Patrice Melé
Source: European Polymer Journal (article, 2021-08-23)
Field: Materials Science — Surfaces, Coatings and Films

Tailored fluorinated oligo-polystyrene as efficient additive for the hydrophobicity/oleophobicity improvement of styrenic polymers Copolymer ; Polystyrene ; Materials science ; Monomer ; Differential scanning calorimetry ; Polymer chemistry ; Polymer ; Chemical engineering ; Surface modification ; Composite material ; Thermodynamics Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; Adhesion, Friction, and Surface Interactions
Authors: Saravanan Gowrisankar | Bastian Bernhardt | Jonathan Becker | Peter R. Schreiner
Source: European Journal of Organic Chemistry (article, 2021-12-09)
Field: Chemistry — Organic Chemistry

Regioselective Synthesis of <i>meta</i>‐Tetraaryl‐Substituted Adamantane Derivatives and Evaluation of Their White Light Emission Abstract New meta‐ substituted tetraaryl adamantane derivatives were synthesized through one‐step Friedel‐Crafts adamantylation by using AlCl 3 in combination with t‐ butyl bromide. The products exhibit improved (over tetraphenyl adamantane) highly directional white‐light emission upon irradiation with a continuous wave (CW) laser diode. Adamantane ; Chemistry ; Regioselectivity ; Bromide ; White light ; Irradiation ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Optoelectronics Oxidative Organic Chemistry Reactions ; Porphyrin and Phthalocyanine Chemistry ; Catalysis and Oxidation Reactions
Authors: Alessandro Silvestri | Alejandro Criado | Maurizio Prato
Source: Faraday Discussions (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Concluding remarks: Chemistry of 2-dimensional materials: beyond graphene Since graphene was exfoliated in 2004, two-dimensional (2D) materials have received great attention due to their physical and chemical properties associated with their nanosized thickness and the correlated quantum size effect. 2D planes allow the confinement of charge carriers, heat, and photons, leading to the remarkable electronic and optical properties of these materials. The Faraday Discussion"Chemistry of 2-dimensional materials: beyond graphene" has been an incredible showcase for a variety of highly interesting contributions in the field. This conference comprised a large number of aspects of the topic: from their synthesis and the study of their optical and physical properties to their numerous applications. These concluding remarks aim to capture the recent developments in 2D materials chemistry and physics that were presented and debated during this Faraday Discussion, and more generally in the research field in recent years. Particular attention will be paid to aspects like the synthesis of the materials, their toxicity and biodegradation, and some of their major applications in catalysis, as well as Li-ion batteries, water filtration and sensing. In addition we aim to highlight future challenges that still need to be addressed. Graphene ; Faraday cage ; Variety (cybernetics) ; Nanotechnology ; Engineering physics ; Materials science ; Physics ; Computer science ; Magnetic field ; Quantum mechanics Graphene research and applications ; 2D Materials and Applications ; Advanced Photocatalysis Techniques