jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Antonios Kelarakis | Marta J. Krysmann | Joanna Stachowska | Andrew Murphy | Claire L. Mellor | Ella Gibbons | Diogo Lüders Fernandes | Engin Burgaz | Stephen G. Yeates | J. J. Moore
Source: Research Square (preprint, 2021-01-18)
Field: Materials Science — Materials Chemistry

A Rich Gallery of Carbon Dots based Photoluminescent Suspensions and Powders Derived by Citric acid/urea Abstract In this study we demonstrate simple guidelines to generate a diverse range of fluorescent materials in both liquid and solid state by focusing on the most popular C-dots precursors, i.e. the binary systems of citric acid and urea. The pyrolytic treatment of those precursors combined with standard size separation techniques (dialysis and filtration), leads to four distinct families of photoluminescent materials in which the emissive signal predominantly arises from C-dots with embedded fluorophores, cyanuric acid-rich C-dots, a blend of molecular fluorophores and a mixture of C-dots with unbound molecular fluorophores, respectively. Within each one of those families the chemical composition and the optical properties of their members can be fine-tuned by adjusting the molar ratio of the reactants. Apart from generating a variety of aqueous dispersions, our approach leads to highly fluorescent powders derived from precursors comprising excessive amounts of urea that is consumed for the build-up of the carbogenic cores, the molecular fluorophores and the solid diluent matrix that suppresses self-quenching effects. Fluorescence ; Citric acid ; Urea ; Aqueous solution ; Cyanuric acid ; Photoluminescence ; Quenching (fluorescence) ; Materials science ; Chemical engineering ; Carbon fibers ; Melamine ; Nanotechnology ; Chemistry ; Organic chemistry Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Maxim A. Panafidin | Andrey V. Bukhtiyarov | Igor P. Prosvirin | I.A. Chetyrin | Alexander Klyushin | Axel Knop‐Gericke | Н. С. Смирнова | П. В. Марков | Igor S. Mashkovsky | Yan V. Zubavichus | A. Yu. Stakheev | V. I. Bukhtiyarov
Source: Data in Brief (article, 2021-11-22)
Field: Materials Science — Surfaces, Coatings and Films

SRPES and STM data for the model bimetallic Pd-In/HOPG catalysts: Effects of mild post-synthesis oxidative treatments Post-synthesis treatment of bimetallic catalysts in different gas phases resulting in the adsorption-induced segregation is among promising approaches to enhance their activity not compromising selectivity towards a number of low-temperature reactions. Our recently published paper (M.A. Panafidin, A.V. Bukhtiyarov, I.P. Prosvirin, I.A. Chetyrin, A.Yu. Klyushin, A. Knop-Gericke, N.S. Smirnova, P.V. Markov, I.S. Mashkovsky, Y.V. Zubavichus, A.Yu. Stakheev, V.I. Bukhtiyarov, A mild post-synthesis oxidative treatment of Pd-In/HOPG bimetallic catalysts as a tool of their surface structure fine tuning. Appl. Surf. Sci.) reports on Pd-In intermetallic formation regularities and their evolution after storage in air as well as during treatment in oxygen at submillibar pressures. The current paper gives an extended representation of experimental <i>ex situ/in situ</i> synchrotron-based photoelectron spectroscopy (SRPES) and scanning tunnelling microscopy (STM) data used to derive scientific conclusions in the paper quoted above. Bimetallic strip ; X-ray photoelectron spectroscopy ; Catalysis ; Intermetallic ; Scanning tunneling microscope ; Synchrotron ; Materials science ; Adsorption ; Selectivity ; Chemistry ; Physical chemistry ; Chemical engineering ; Nanotechnology ; Physics ; Metallurgy ; Organic chemistry Electron and X-Ray Spectroscopy Techniques ; Advanced Materials Characterization Techniques ; Catalytic Processes in Materials Science
Authors: L. Buzi | John M. Papalia | Hiroyuki Miyazoe | Huai‐Yu Cheng | Marinus Hopstaken | Robert L. Bruce | Sebastian Engelmann
Source:  (article, 2021-02-22)
Field: Materials Science — Materials Chemistry

Effect of surface temperature on GeSbTe damage formation during plasma processing Phase Change Memory (PCM) materials can be damaged during plasma exposure leading to changes in phase transition behavior. Etch-induced damage and crystallization properties of GeSbTe (GST) were evaluated as a function of substrate temperature, plasma chemistry, and plasma exposure time. Enhanced damage formation is related to selective elemental depletion and non-volatilized etch residue retention in the near surface region. These experiments validate literature findings that crystallization time increases with reduction in film thickness for GST samples capped with a thin SiO2 film, indicating the presence of a modified layer which serves as an interface layer material. A direct comparison of passivating properties of hydrofluorocarbon and hydrocarbon on GST can be more conclusive with a fine tuning of film thickness and an evaluation of total residue retention with depth profiling. Crystallization ; Materials science ; Plasma ; Phase-change memory ; Chemical engineering ; Thin film ; Layer (electronics) ; Analytical Chemistry (journal) ; Composite material ; Nanotechnology ; Chemistry ; Chromatography Phase-change materials and chalcogenides ; Solid-state spectroscopy and crystallography ; Chalcogenide Semiconductor Thin Films
Authors: Taeho Kang | José Manuel González | Zi‐Qi Li | Klement Foo | Peter T. W. Cheng | Keary M. Engle
Source: ChemRxiv (preprint, 2021-12-09)
Field: Chemistry — Organic Chemistry

Alkene Difunctionalization Directed by Free Amines: Diamine Synthesis via Nickel-Catalyzed 1,2-Carboamination A versatile method to access differentially substituted 1,3- and 1,4-diamines via a nickel-catalyzed three-component 1,2-carboamination of alkenyl amines with aryl/alkenylboronic ester nucleophiles and N–O electrophiles is reported. The reaction proceeds efficiently with free primary and secondary amines without needing a directing auxiliary or protecting group, and is enabled by fine-tuning the leaving group on the N–O reagent. The transformation is highly regioselective and compatible with a wide range of coupling partners and alkenyl amine substrates, all performed at room temperature. A series of kinetic studies support a mechanism in which alkene coordination to the nickel catalyst is turnover-limiting. Alkene ; Chemistry ; Reagent ; Catalysis ; Nucleophile ; Aryl ; Nickel ; Amine gas treating ; Combinatorial chemistry ; Electrophile ; Leaving group ; Regioselectivity ; Medicinal chemistry ; Organic chemistry ; Alkyl Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Catalytic Alkyne Reactions
Authors: Zi‐Qi Li | Omar Apolinar | Ruohan Deng | Keary M. Engle
Source: ChemRxiv (preprint, 2021-05-25)
Field: Chemistry — Organic Chemistry

Directed Markovnikov Hydroarylation and Hydroalkenylation of Alkenes Under Nickel Catalysis We report a full account of our research on nickel-catalyzed Markovnikov-selective hydroarylation and hydroalkenylation of non-conjugated alkenes, which has yielded a toolkit of methods that proceed under mild conditions with alkenyl sulfonamide, ketone, and amide substrates. Regioselectivity is controlled through catalyst coordination to the native Lewis basic functional groups contained within these substrates. To maximize product yield, reaction conditions were fine-tuned for each substrate class, reflecting the different coordination properties of the directing functionality. Detailed kinetic and computational studies shed light on the mechanism of this family of transformations, pointing to transmetalation as the turnover-limiting step. Markovnikov's rule ; Regioselectivity ; Transmetalation ; Chemistry ; Catalysis ; Combinatorial chemistry ; Yield (engineering) ; Amide ; Nickel ; Lewis acids and bases ; Organic chemistry ; Materials science Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Cyclopropane Reaction Mechanisms
Authors: Shoeb Anwar Ansari | Eleonora Ficiarà | Federico D’Agata | Roberta Cavalli | L. Nasi | F. Casoli | F. Albertini | Caterina Guiot
Source: Molecules (article, 2021-07-29)
Field: Materials Science — Biomaterials

Step-by-Step Design of New Theranostic Nanoformulations: Multifunctional Nanovectors for Radio-Chemo-Hyperthermic Therapy under Physical Targeting While investigating the possible synergistic effect of the conventional anticancer therapies, which, taken individually, are often ineffective against critical tumors, such as central nervous system (CNS) ones, the design of a theranostic nanovector able to carry and deliver chemotherapy drugs and magnetic hyperthermic agents to the target radiosensitizers (oxygen) was pursued. Alongside the original formulation of polymeric biodegradable oxygen-loaded nanostructures, their properties were fine-tuned to optimize their ability to conjugate therapeutic doses of drugs (doxorubicin) or antitumoral natural substances (curcumin). Oxygen-loaded nanostructures (diameter = 251 ± 13 nm, ζ potential = -29 ± 5 mV) were finally decorated with superparamagnetic iron oxide nanoparticles (SPIONs, diameter = 18 ± 3 nm, ζ potential = 14 ± 4 mV), producing stable, effective and non-agglomerating magnetic nanovectors (diameter = 279 ± 17 nm, ζ potential = -18 ± 7 mV), which could potentially target the tumoral tissues under magnetic driving and are monitorable either by US or MRI imaging. Doxorubicin ; Curcumin ; Nanotechnology ; Magnetic hyperthermia ; Materials science ; Conjugate ; Nanomedicine ; Superparamagnetism ; Magnetic nanoparticles ; Biomedical engineering ; Chemistry ; Nanoparticle ; Chemotherapy ; Pharmacology ; Medicine ; Magnetic field Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Hirobumi Shibata | Yoshinobu Iizuka | Masato Amano | Erika Takayanagi | Taku Ogura | Kazuaki Hashimoto
Source: Journal of Oleo Science (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Effect of Anionic Amphiphiles on the Morphology of Hexagonal Plate-like ZnO Particles Zinc oxide (ZnO) particles were synthesized in the presence of anionic surfactants (ASs). The effect of ASs on the morphology of the ZnO particles was investigated by using ASs with various alkyl chain lengths and changing the molar ratio of AS/ZnSO<sub>4</sub>. Hexagonal plate-like ZnO particles were formed in the presence of ASs. Adsorption of the AS on the c face of the ZnO crystals inhibited (promoted) crystal growth along the c-axis (ab-axis) direction. Increasing the molar ratio of AS/ZnSO<sub>4</sub> decreased the particle thickness, owing to the resulting increase in the coverage of the c face with AS. The particle diameter of the hexagonal plate-like ZnO particles (the diagonal length of the hexagonal plate) increased with increasing alkyl chain length of AS as a result of the van der Waals interactions between the alkyl chains. The data indicate that the particle diameter and thickness can be controlled by fine-tuning the van der Waals interactions between the alkyl chains and the coverage of the c face of the ZnO particles with AS. Alkyl ; van der Waals force ; Hexagonal crystal system ; Morphology (biology) ; Particle (ecology) ; Zinc ; Materials science ; Crystallography ; Crystal (programming language) ; Adsorption ; Chemical engineering ; Particle size ; Molar ratio ; Chemistry ; Organic chemistry ; Molecule ; Physical chemistry ; Catalysis Surfactants and Colloidal Systems ; Mesoporous Materials and Catalysis ; ZnO doping and properties
Authors: Michelle Muzzio
Source: Matter (article, 2021-11-01)
Field: Materials Science — Materials Chemistry

The best of both worlds in material synthesis to understand metal-support interactions Catalysis ; Nanotechnology ; Heterogeneous catalysis ; Interface (matter) ; Decomposition ; Scopus ; Materials science ; Chemistry ; Molecule ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Daniel Bím | Anastassia N. Alexandrova
Source: ChemRxiv (preprint, 2021-04-21)
Field: Chemistry — Electrochemistry

Electrostatic Regulation of Blue Copper Sites In the last 50 years, the blue copper proteins became central targets of investigation. Extensive experiments focused on the first- and second-coordination spheres of Cu to probe the effect of local perturbations on its properties. We found that local electric fields, generated by charged residues evolutionarily placed throughout the protein edifice, constitute an additional significant factor regulating blue copper proteins. These fields are not random, but exhibit a highly specific directionality, negative with respect to Cu-SCys and Cu-SMet in the Cu first shell. The field magnitude contributes to fine-tuning of the geometric and electronic properties of Cu sites in individual blue copper proteins. Specifically, the local electric fields evidently control the Cu-SMet bond distance, Cu(II)-SCys bond covalency, and the energies of the frontier molecular orbitals, which, in turn, govern the Cu(II/I) reduction potential and the relative absorption intensities at 450 nm and 600 nm. Copper ; Electric field ; Atomic orbital ; Copper protein ; Chemical physics ; Absorption (acoustics) ; SPHERES ; Chemistry ; Molecular physics ; Crystallography ; Bond length ; Atomic physics ; Materials science ; Physics ; Optics ; Electron ; Crystal structure Electrochemical Analysis and Applications ; Trace Elements in Health ; Protein Structure and Dynamics
Authors: Maolin Bo | Liangjing Ge | Jibiao Li | Lei Li | Chuang Yao | Zhongkai Huang
Source: ACS Omega (article, 2021-01-20)
Field: Materials Science — Materials Chemistry

Atomic Bonding and Electronic Binding Energy of Two-Dimensional Bi/Li(110) Heterojunctions via BOLS-BB Model Combining the bond-order-length-strength (BOLS) and atomic bonding and electronic model (BB model) with density functional theory (DFT) calculations, we studied the atomic bonding and electronic binding energy behavior of Bi atoms adsorbed on the Li(110) surface. We found that the Bi atoms adsorbed on the Li(110) surface form two-dimensional (2D) geometric structures, including letter-, hexagon-, galaxy-, crown-, field-, and cobweb-shaped structures. Thus, we obtained the following quantitative information: (i) the field-shaped structure can be considered the bulk structure; (ii) the field-shaped structure of Bi atom formation has a 5d energy level of 22.727 eV, and in the letter shape structure, this energy is shifted to values greater than 0.342 eV; and (iii) the Bi/Li(110) heterojunction transfers charge from the inner Li atomic layer to the outermost Bi atomic layer. In addition, we analyzed the bonding and electronic dynamics involved in the formation of the Bi/Li(110) heterojunctions using residual density of states. This work provides a theoretical reference for the fine tuning of binding energies and chemical bonding at the interfaces of 2D metallic materials. Electronic structure ; Heterojunction ; Atom (system on chip) ; Density functional theory ; Binding energy ; Materials science ; Chemical bond ; Atomic physics ; Chemistry ; Electronic density ; Molecular physics ; Computational chemistry ; Physics ; Optoelectronics Graphene research and applications ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Nayon Park | Forrest W. Eagle | Asher DeLarme | Madison Monahan | Talia LoCurto | Ryan Beck | Xiaosong Li | Brandi M. Cossairt
Source:  (preprint, 2021-08-05)
Field: Materials Science — Materials Chemistry

Tuning the Interfacial Stoichiometry of InP Core and InP/ZnSe Core/Shell Quantum Dots We demonstrate fine-tuning of the atomic composition of InP/ZnSe QDs at the core/shell interface. Specifically, we control the stoichiometry of both anions (P, As, S, and Se) and cations (In, Zn) at the InP/ZnSe core/shell interface and correlate these changes with the resultant steady-state and time-resolved optical properties of the nanocrystals. The use of reactive trimethylsilyl reagents results in surface-limited reactions that shift the nanocrystal stoichiometry to anion-rich and improve epitaxial growth of the shell layer. In general, anion deposition on the InP QD surface results in a redshift in the absorption, quenching of the excitonic photoluminescence, and a relative increase in the intensity of the broad trap-based photoluminescence, consistent with delocalization of the exciton wavefunction and relaxation of exciton confinement. Time-resolved photoluminescence data for the resulting InP/ZnSe QDs show an overall small change in the decay dynamics on the ns timescale, suggesting the relatively low photoluminescence quantum yields may be attributed to the creation of new thermally activated charge trap states and likely a dark population that is inseparable from the emissive QDs. Cluster-model density functional theory calculations show that the presence of core/shell interface anions give rise to electronic defects contributing to the redshift in the absorption. These results highlight a general strategy to atomistically tune the interfacial stoichiometry of InP QDs using surface-limited reaction chemistry allowing for precise correlations with electronic structure and photophysical processes. Photoluminescence ; Quantum dot ; Stoichiometry ; Exciton ; Chemical physics ; Materials science ; Nanocrystal ; Absorption (acoustics) ; Delocalized electron ; Chemistry ; Molecular physics ; Nanotechnology ; Optoelectronics ; Condensed matter physics ; Physical chemistry ; Physics Quantum Dots Synthesis And Properties ; Semiconductor Quantum Structures and Devices ; Chalcogenide Semiconductor Thin Films
Authors: Ching-Min Yeh | Thomas Ryan Jarrett | Yuan Gao | Chun‐Xia Zhao | Andrew K. Whittaker | Frank Sainsbury | Alison L. White
Source: Particuology (article, 2021-06-24)
Field: Materials Science — Surfaces, Coatings and Films

Templating core–shell particles using metal ion-chelating biosurfactants Chelation ; Emulsion ; Metal ; Chemistry ; Chemical engineering ; Nanoparticle ; Metal ions in aqueous solution ; Nanotechnology ; Adsorption ; Imidazole ; Coating ; Materials science ; Combinatorial chemistry ; Organic chemistry Polymer Surface Interaction Studies ; Pickering emulsions and particle stabilization ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Mariano Campoy‐Quiles
Source: ECS Meeting Abstracts (article, 2021-05-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Simultaneously Improving Solution Processing and Electronic Doping in Carbon Nanotube Thermoelectrics Thermoelectrics are solid state devices that convert waste heat into electricity. Their abundancy and low toxicity makes carbon materials good candidates for thermoelectric applications requiring large areas and operation at low to medium temperatures [1]. Carbon nanotubes (CNTs) offer generally good electrical conductivity, which is a must for thermoelectrics. While their Seebeck coefficient can also be high, it has been shown to decrease as the conductivity increases. Optimum performance, therefore, requires a fine tuned doping level in order to find the sweet spot. On the other side, CNTs are often difficult to process, which may limit its applicability for this type of applications. In this invited talk, I will present two different strategies that our group is using in order to simultaneously improve processing capabilities and control doping level. First we will discuss the use of composites of CNTs and highly soluble polymers. Electron withdrawing or donating polymers, such as PEI and P3HT, respectively, help disperse the CNTs and simultaneously dope the CNT p- or n-type [2,3]. Alternatively, the use of bacteria to produce composites of cellulose and CNTs provides additional means of producing high performing composites [4]. Finally, I will describe our latest work on the use of alkali metals to form real CNT solutions and simultaneously produce stable n-doping of the resulting buckypapers [5]. [1] Will organic thermoelectrics get hot? M. Campoy-Quiles, Philosophical Transactions of the Royal Society A , 377, 20180352 (2019). [2] Photoinduced p- to n-type Switching in Thermoelectric Polymer-Carbon Nanotube Composites, B. Dörling, J. D. Ryan, J. D. Craddock, A. Sorrentino, A. El Basaty, A. Gomez, M. Garriga, E. Pereiro, J. E. Anthony, M. C. Weisenberger, A. R. Goñi, C. Müller and M. Campoy-Quiles, Advanced Materials , 28, 2782 (2016). [3] Investigating thermoelectric stability under encapsulation using PEI‐Doped CNT films as a model system, F. Abdallah, L. Ciammaruchi, A. Jiménez‐Arguijo, E.S.M. Duraia, H.S. Ragab, B. Dörling and M. Campoy‐Quiles, Advanced Materials Technologies , 5, 2000256 (2020). [4] Farming thermoelectric paper, D. Abol-Fotouh, B. Dörling, O. Zapata-Arteaga, X. Rodríguez-Martínez, A. Gómez, J. S. Reparaz, A. Laromaine, A. Roig and M. Campoy-Quiles , Energy and Enviromental Science , 12, 716-726 (2019). [5] Soluble Alkali-Metal CNT Salts for n-type Thermoelectric Composites, B. Dörling, X. Rodríguez-Martínez, I. Álvarez-Corzo, M. Campoy-Quiles, submitted (2021). Carbon nanotube ; Thermoelectric materials ; Materials science ; Thermoelectric effect ; Doping ; Seebeck coefficient ; Nanotechnology ; Composite material ; Conductive polymer ; Polymer ; Optoelectronics ; Thermal conductivity ; Physics Supercapacitor Materials and Fabrication ; Advanced Thermoelectric Materials and Devices ; Conducting polymers and applications
Authors: Maxime Rémond | Pauline Colinet | E. Jeanneau | Tangui Le Bahers | Chantal Andraud | Yann Bretonnière
Source: Dyes and Pigments (article, 2021-05-28)
Field: Materials Science — Materials Chemistry

Phosphine-based push-pull AIE fluorophores: Synthesis, photophysical properties, and TD-DFT studies Chromophore ; Excited state ; Density functional theory ; Stokes shift ; Chemistry ; Lone pair ; Photochemistry ; Ground state ; Fluorescence ; Time-dependent density functional theory ; Phosphine ; Crystallography ; Molecule ; Computational chemistry ; Optics ; Atomic physics ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Fluorine in Organic Chemistry ; Organoboron and organosilicon chemistry
Authors: Hassan Abdel‐Gawad | Reda M. Abdelhameed
Source: Egyptian Journal of Chemistry (article, 2021-01-18)
Field: Chemistry — Inorganic Chemistry

Metal-Organic Frameworks, a New Playground for clean energy and environment As a class of versatile porous materials, MOFs have shown enormous potential for adsorption for environmental remediation and fuel purification. To efficiently remove harmful gases, it is not sufficient to use MOFs of the appropriate size/shape of the pores, and other more specific interactions between harmful adsorbents and the host are desirable. Most of the harmful gases are highly reactive. The adsorption of these gases often degrades the porous structures of MOFs. However, much progress has been made in the last few years to develop very persistent organic frameworks. Certainly more and more fundamental studies will appear in this direction, which should enhance the practical application of this type of new porous material for air purification and related fields in the future. MOFs contain multiple functional groups, conjugate bonds, and metal ions that can help for understanding the interactions between MOFs and pollutants and hense increase the adsorption efficiency. MOFs suffering from relatively poor water stability and reuse potential except for some types of MOFs such as MIL, UiO and ZIF are relatively stable in water. The big challenge is converting unstable MOFs in water to stable MOFs; this will lead to high recovery and extend its application. Clean energy ; Clean-up ; Energy (signal processing) ; Environmental science ; Environmental chemistry ; Environmental protection ; Chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications