jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lorenzo Bottiglieri | Abderrahime Sekkat | Mouncif Belmouhoub | João Resende | Việt Hương Nguyễn | Matthieu Weber | David Muñoz‐Rojas | Carmen Jiménez | Jean‐Luc Deschanvres
Source: ACS Applied Electronic Materials (article, 2022-11-17)
Field: Materials Science — Materials Chemistry

n-ZnO/Out-of-Stoichiometry p-CuCrO<sub>2</sub> Diodes for Efficient and Low-Cost Transparent Electronic Applications In this work, we present the synthesis of high-performance transparent diodes based on p-type out-of-stoichiometry CuCrO2 and n-type ZnO thin films. The oxides were fabricated by scalable chemical deposition methods at low temperature and ambient pressure, without any further postdeposition annealing treatment. We report the optimization of the devices through the fine-tuning of the deposition parameters of the two layers, namely, the composition of the p-type semiconductor and the deposition temperature of the n-type counterpart, and their thorough characterization. UV–vis spectroscopy measurements highlighted the antireflection function of the ZnO layer, resulting in an optical transmittance of the junction above 75% in the visible range. In-depth XPS profile studies confirmed the absence of atomic diffusion between the different layers. The optimized junction between a nanocomposite Cu2O+CuCrO2 coupled with polycrystalline ZnO presents the highest rectification ratio reported in the literature for similar devices, with values greater than 105 between −2.5 and +2.5 V. These extremely high performances are attributed to the formation of intraband levels, due to the stoichiometry variation of the CuCrO2 phase and the low crystallinity of n-type ZnO. These results open many prospects for optoelectronics and are particularly promising for the transparent oxide electronics industry. Materials science ; X-ray photoelectron spectroscopy ; Stoichiometry ; Atomic layer deposition ; Annealing (glass) ; Crystallite ; Optoelectronics ; Delafossite ; Diode ; Thin film ; Crystallinity ; Transmittance ; Nanotechnology ; Oxide ; Analytical Chemistry (journal) ; Chemical engineering ; Metallurgy ; Chemistry ; Composite material ZnO doping and properties ; Copper-based nanomaterials and applications ; Electronic and Structural Properties of Oxides
Authors: Liben Yan | Zhimin Wang
Source: Advanced Photonics Research (article, 2022-08-19)
Field: Materials Science — Materials Chemistry

Near‐Infrared Optical Sensing of Biomacromolecules with Upconversion Nanoplatforms Optical sensing and imaging have perceived massive success in biomedical analysis and disease diagnosis in terms of minimal invasiveness, good sensitivity, high accuracy, and time‐/cost‐effectiveness. Upconversion nanoparticles (UCNPs) as a kind of promising luminescent material hold many merits like unique frequency‐converting capability, emission fine‐tuning, low auto‐fluorescence interference, good tissue‐penetration ability, high photostability, and excellent biocompatibility, which are widely applied for optical sensing of diverse chemically or biologically derived analytes. Extensive efforts are dedicated to the rational fabrication of reliable upconversion nanoplatforms (UCNs) through ingenious modulation of the luminescent energy transfer process for various optical biosensing applications. Herein, the advancement of biomacromolecules (e.g., nucleic acids, proteins, and enzymes) detection using multiplex UCNs from on‐paper platforms to in‐solution as well in living systems is specifically focussed. Detailed summarizations of the probe design strategy, responsive mechanisms, and sensing performance have been presented. In addition, based on the current research achievements, the challenges and future perspectives are emphasized to facilitate further clinical sensing utilizations with upconversion photonic technology. Photon upconversion ; Nanotechnology ; Materials science ; Biosensor ; Multiplex ; Computer science ; Energy transfer ; Biocompatibility ; Systems engineering ; Luminescence ; Optoelectronics ; Engineering ; Bioinformatics ; Engineering physics Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics
Authors: Habib Rostami
Source: Physical review. B./Physical review. B (article, 2022-10-10)
Field: Materials Science — Materials Chemistry

Theory for shear displacement by light-induced Raman force in bilayer graphene Coherent excitation of shear phonons in van der Waals layered materials is a nondestructive mechanism to fine-tune the lattice structure and the electronic state of the system. We develop a diagrammatic theory for the displacive Raman force and apply it to the shear phonon's dynamics. We obtain a noticeable light-induced Raman force of the order of $\mathcal{F}\ensuremath{\sim}10--100\phantom{\rule{4pt}{0ex}}\mathrm{nN}/{\mathrm{nm}}^{2}$ leading to a large rectified shear displacement ${Q}_{0}$ in bilayer graphene. In analogy to the photogalvanic effect, we decompose the Raman force to circular and linear components where the former vanishes due to the lattice symmetry in bilayer graphene. We show that the laser frequency and polarization can effectively tune ${Q}_{0}$ in different electronic doping, temperature, and scattering rates. The finite rectified shear displacement induces a Dirac crossing pair in the low-energy dispersion that photoemission spectroscopy can probe. Our systematic formalism of Raman force can simulate the coherent manipulation of stacking order in the heterostructures of layered materials by laser irradiation. Raman spectroscopy ; Phonon ; Condensed matter physics ; Materials science ; Graphene ; Laser ; Density functional theory ; Physics ; Optics ; Nanotechnology ; Quantum mechanics Graphene research and applications ; Diamond and Carbon-based Materials Research ; Nanowire Synthesis and Applications
Authors: Zhong‐Yuan Lu | Yong‐Lei Wang
Source: ACS Omega (article, 2022-06-09)
Field: Chemistry — Organic Chemistry

Self-Assembly of Miktoarm Star Polyelectrolytes in Solutions with Various Ionic Strengths We studied the self-assembly of miktoarm star polyelectrolytes with different numbers of arms in solutions with various ionic strengths using coarse-grained molecular dynamic simulations. Spherical micelles are obtained for star polyelectrolytes with fewer arms, whereas wormlike clusters are obtained for star polyelectrolytes with more arms at a low ionic strength environment, with hydrophilic arms showing a stretched conformation. The number of clusters shows an overall decreasing tendency with increasing the number of arms in star polyelectrolytes due to strong electrostatic coupling between polycations and polyanions. The formation of wormlike clusters follows an overall stepwise pathway with an intermittent association-dissociation process for star polyelectrolytes with weak electrostatic coupling. These computational results can provide relevant physical insights to understand the self-assembly mechanism of star polyelectrolytes in solvents with various ionic strengths and to design star polyelectrolytes with functional groups that can fine-tune self-assembled structures for specific applications. Polyelectrolyte ; Ionic bonding ; Chemical physics ; Ionic strength ; Self-assembly ; Dissociation (chemistry) ; Star (game theory) ; Materials science ; Micelle ; Chemistry ; Nanotechnology ; Chemical engineering ; Polymer chemistry ; Aqueous solution ; Physics ; Polymer ; Physical chemistry ; Ion ; Organic chemistry ; Composite material Surfactants and Colloidal Systems ; Polymer Surface Interaction Studies ; Electrostatics and Colloid Interactions
Authors: Swati Singh Rajput | Md. Mehboob Alam
Source: ChemPhysChem (article, 2022-08-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Designing a Propellane‐based Nonlinear Optically Active System Absorbing in Three Different Wavelength Regions The aim of this work is to demonstrate the possibility of using propellane in designing a molecule that can absorb in three different wavelength regions and their nonlinear optical (NLO) activity can be fine-tuned by varying the three wings. We considered 22 tailor-made propellane derivatives consisting of phenyl, naphthyl, and biphenyl wings for this purpose. Using the state-of-the-art linear and quadratic response methods within TD-DFT and RI-CC2 theories and a suitable generalized few-state model that quantifies the effect of orientation of different transition moments on NLO properties, we discussed how and why the linear and nonlinear optical activity of propellane vary when the three wings are assembled successively to construct a full-propellane. Propellane ; Chemistry ; Nonlinear system ; Tensor (intrinsic definition) ; Wavelength ; Linearization ; Nonlinear optics ; Computational chemistry ; Physics ; Optics ; Stereochemistry ; Bicyclic molecule ; Quantum mechanics ; Mathematics Nonlinear Optical Materials Research ; Porphyrin and Phthalocyanine Chemistry ; Nonlinear Optical Materials Studies
Authors: Hyun Park | Ruijie Zhu | E. A. Huerta | Santanu Chaudhuri | Emad Tajkhorshid | Donny Cooper
Source: arXiv (Cornell University) (preprint, 2022-12-21)
Field: Materials Science — Materials Chemistry

End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals Pretrained models for "<strong>End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals</strong>" paper submitted to MLST journal. Supercomputer ; Computer science ; Benchmark (surveying) ; National laboratory ; Inference ; Computational science ; Artificial intelligence ; Machine learning ; Parallel computing Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Eunji Kang | Jung‐Woo Choi | Hyuk Choi | Jieun Yun | Ju Hyeok Lee | M.H. Yoo | Chunjoong Kim | Hyuck Mo Lee | Hyun You Kim
Source: Nanotechnology (article, 2022-10-19)
Field: Materials Science — Materials Chemistry

Gold single-atoms confined at the CeO<i> <sub>x</sub> </i>-TiO<sub>2</sub> interfaces with enhanced low-temperature activity toward CO oxidation We use CeO<sub><i>x</i></sub>-TiO<sub>2</sub>hetero-interfaces generated on the surface of CeO<sub><i>x</i></sub>-TiO<sub>2</sub>hybrid oxide supporting powders to stabilize Au single-atoms (SAs) with excellent low-temperature activity toward CO oxidation. Based on intriguing density functional theory calculation results on the preferential formation of Au-SAs at the CeO<sub><i>x</i></sub>-TiO<sub>2</sub>interfaces and the high activity of Au-SAs toward the Mars-van Krevelen type CO oxidation, we synthesized a Au/CeO<sub><i>x</i></sub>-TiO<sub>2</sub>(ACT) catalyst with 0.05 wt.% of Au content. The Au-SAs stabilized at the CeO<sub><i>x</i></sub>-TiO<sub>2</sub>interfaces by electronic coupling between Au and Ce showed improved low-temperature CO oxidation activity than the conventional Au/TiO<sub>2</sub>control group catalyst. However, the light-off profile of ACT showed that the early activated Au-SAs are not vigorously participating in CO oxidation. The large portion of the positive effect on the overall catalytic activity from the low activation energy barrier of ACT was retarded by the negative impact from the decreasing active site density at high temperatures. We anticipate that the low-temperature activity and high-temperature stability of Au-SAs that stand against each other can be optimized by controlling the electronic coupling strength between Au-SAs and oxide clusters at the Au-oxide-TiO<sub>2</sub>interfaces. Our results show that atomic-precision interface modulation could fine-tune the catalytic activity and stability of Au-SAs. Materials science ; Catalysis ; Oxide ; Density functional theory ; Coupling (piping) ; Chemical engineering ; Metallurgy ; Computational chemistry ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Nanomaterials for catalytic reactions
Authors: Zhe Dong
Source: Chem (article, 2022-12-27)
Field: Chemistry — Organic Chemistry

Dual-catalyst-enabled olefin 1,2-difunctionalization for α-chloroalkylboronic esters Olefin fiber ; Catalysis ; Dual (grammatical number) ; Chemistry ; Combinatorial chemistry ; Dual role ; Organic chemistry ; Philosophy Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Chemical Synthesis and Reactions
Authors: Katarzyna Rogacz | Maria Brzozowska | Sebastian Baś | Katarzyna Kurpiewska | Dawid Pinkowicz
Source: ChemRxiv (preprint, 2022-06-01)
Field: Materials Science — Materials Chemistry

Low-Coordinate Erbium(III) Single-Molecule Magnets with Photochromic Behavior The structure and magnetic properties of photo-responsive magnets can be controlled or fine-tuned by visible light irradiation which makes them appealing as candidates for ternary memory devices: photochromic and photomagnetic at the same time. One of the strategies for photo-responsive magnetic systems is the use of photochromic/photoswitchable molecules coordinated to paramagnetic metal centers to in-directly influence their magnetic properties. Herein, we present two erbium(III) based coordination systems: a trinuclear molecule {[ErIII(BHT)3]3(dtepy)2}.3C5H12 (1) and a 1-D coordination chain {[ErIII(BHT)3(azopy)}nnC5H12 (2), where the bridging photochromic ligands belong to the class of diarylethenes: 1,2-bis(2-methyl-5-pyridyl)thie-3-yl)perfluorocyclopentene (dtepy) and 4,4'-azopyridine (azopy), respectively (BHT = 2,6-di-tert-butyl-4-methylphenolate). Both compounds show slow dynamics of the magnetization, typical for single-molecule magnets (SMMs) as revealed by alternating current (AC) magnetic susceptibility measurements. The trinuclear compound 1, shows also an immediate color change from yellow to dark blue in response to near-UV irradiation. Such a behavior is typical for the photo-isomerization of the open-form of the ligand o-dtepy ligand into its closed-form c-dtepy. The color change can be reversed by exposing the c-dtepy to visible light. The chain-like compound 2, on the other hand, does not show significant signs of the expected trans-cis photoisomerization in response to UV irradiation and does not appear to show photoswitching behavior. Photochromism ; Photoisomerization ; Isomerization ; Photochemistry ; Molecule ; Ternary operation ; Irradiation ; Materials science ; Molecular switch ; Paramagnetism ; Antiferromagnetism ; Spiropyran ; Chemistry ; Crystallography ; Organic chemistry ; Condensed matter physics ; Catalysis ; Physics Photochromic and Fluorescence Chemistry ; Magnetism in coordination complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: О. В. Козунова
Source: Science & Technique (article, 2022-08-03)
Field: Materials Science — Materials Chemistry

Improvement of Calculation Technique for Flexible Orthotropic Plates on Elastic Base. Part 2. Calculation Results The proposed paper is a continuation of the author's theoretical work presented earlier in the development of the theory and methodology for calculating flexible orthotropic reinforced concrete plates on an elastic foundation, taking into account the physical nonlinearity of the plate material. The paper presents numerical results of elastic and nonlinear calculations of an isolated rectangular orthotropic plate on an elastic foundation, modeled by an elastic homogeneous isotropic layer rigidly connected to a non-deformable foundation under the action of an external static load, taking into account the own weight of the reinforced concrete plate. The change in its stiffness at the time of cracking and further active opening of cracks has been taken into account in the calculation of the structure under study. The nonlinear calculation of the studied structure takes into account the change in its rigidity at the time of cracking and further active crack opening. The calculation of a flexible orthotropic plate on an elastic foundation in a nonlinear formulation is performed iteratively by the method of B. N. Zhemochkin. A mixed method of structural mechanics has been used to determine the coefficients of canonical equations and free terms. At the first iteration, the reinforced concrete plate is calculated as linearly elastic, homogeneous, and orthotropic; at the subsequent ones – as linearly elastic, inhomogeneous, and orthotropic at each Zhemochkin site. Camber plates with a clamped normal in the primary system of mixed method due to the action of a concentrated force are determined by the Ritz method when the deflections were represented as a power polynomial in a new original expression that has been proposed for the first time in the Part 1 of the paper. The solution algorithm has been implemented using the Wolfram Mathematica 11.3 computer program. Numerical and graphical results of elastic and non-linear calculations of sediment concrete road plate, contact stresses and bending moment diagrams on the plate are presented in the paper. Orthotropic material ; Isotropy ; Nonlinear system ; Stiffness ; Structural engineering ; Linear elasticity ; Foundation (evidence) ; Materials science ; Action (physics) ; Rigidity (electromagnetism) ; Plate theory ; Mechanics ; Finite element method ; Physics ; Engineering Structural mechanics and materials ; Engineering and Agricultural Innovations ; Advanced Energy Technologies and Civil Engineering Innovations
Authors: Pierre Frangville | Shiv Kumar | Michel Gelbcke | Kristof Van Hecke | F. Meyer
Source: Preprints.org (preprint, 2022-01-18)
Field: Materials Science — Materials Chemistry

Stimuli Responsive Materials Supported by Orthogonal Hydrogen and Halogen Bonding or I···Alkene Interaction Smart materials represent an elegant class of (macro)-molecules endowed with the ability to react to chemical/physical changes in the environment. Herein, we prepared new photo responsive azobenzenes possessing halogen bond donor groups. The X-ray structures of two molecules highlight supramolecular organizations governed by unusual noncovalent bonds. In azo dye I-azo-NO2, the nitro group is engaged in orthogonal H&amp;middot;&amp;middot;&amp;middot;O&amp;middot;&amp;middot;&amp;middot;I halogen and hydrogen bonding, linking the units in parallel undulating chains. As far as compound I-azo-NH-MMA is concerned, a non-centrosymmetric pattern is formed due to a very rare I&amp;middot;&amp;middot;&amp;middot;&amp;pi; interaction involving the alkene group supplemented by hydrogen bonds. The Cambridge Structural Database contains only four structures showing the same I&amp;middot;&amp;middot;&amp;middot;CH2=C contact. For all compounds, an 19F NMR spectroscopic analysis confirms the formation of halogen bonds in solution through a recognition process with chloride anion, and the reversible photo-responsiveness is demonstrated upon exposing a solution to UV light irradiation. Finally, the intermediate I-azo-NH2 also shows a pronounced color change due to pH variation. These azobenzenes are thereby attractive building blocks to design future multi-stimuli responsive materials for highly functional devices. Hydrogen bond ; Alkene ; Molecule ; Halogen ; Supramolecular chemistry ; Non-covalent interactions ; Chemistry ; Photochemistry ; Crystallography ; Organic chemistry ; Catalysis Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection
Authors: Diletta Morelli Venturi | Maria Sole Notari | Roberto Bondi | Edoardo Mosconi | Waldemar Kaiser | Giorgio Mercuri | Giuliano Giambastiani | Andrea Rossin | Marco Taddei | Ferdinando Costantino
Source: ChemRxiv (preprint, 2022-05-04)
Field: Chemistry — Inorganic Chemistry

Increased CO2 affinity and adsorption selectivity in MOF-801 fluorinated analogues The novel ZrIV-based PerFluorinated Metal-Organic Framework (PF-MOF) [Zr6O4(OH)4(TFS)6] (ZrTFS) was prepared under solvent-free conditions using the commercially available tetrafluorosuccinic acid (H2TFS) as bridging ditopic linker. Since H2TFS can be seen as the fully aliphatic and perfluorinated C4 analogue of fumaric acid, ZrTFS was found to be isoreticular to zirconium fumarate (MOF-801). The structure of ZrTFS was solved and refined from X-ray Powder Diffraction data. Despite this analogy, the gas adsorption capacity of ZrTFS is much lower than that of MOF-801; in the former, the presence of bulky fluorine atoms causes a considerable windows size reduction. In order to have PF-MOFs with more accessible porosity, Post-Synthetic Exchange (PSE) reactions on (defective) MOF-801 suspended in H2TFS aqueous solutions were carried out. Despite the different H2TFS concentrations used in the PSE process, the exchanges yielded two mixed-linker materials of similar minimal formulae [Zr6O4(μ3-OH)4(μ1-OH)2.08(H2O)2.08(FUM)4.04(HTFS)1.84] (PF-MOF1) and [Zr6O4(μ3-OH)4(μ1-OH)1.83(H2O)1.83(FUM)4.04(HTFS)2.09] (PF-MOF2) (FUM2- = fumarate), where the perfluorinated linker was found to fully replace the capping acetate in the defective sites of pristine MOF-801. CO2 and N2 adsorption isotherms collected on all samples reveal that both CO2 thermodynamic affinity (isosteric heat of adsorption at zero coverage, Qst) and CO2/N2 adsorption selectivity increase with the amount of incorporated TFS2-, reaching the maximum values of 30 kJ mol-1 and 41 (IAST), respectively, in PF-MOF2. This confirms the beneficial effect coming from the introduction of fluorinated linkers in MOFs on their CO2 adsorption ability. Finally, solid-state density functional theory calculations were carried out to cast light on the structural features and on the thermodynamics of CO2 adsorption in MOF-801 and ZrTFS. Due to the difficulties in modelling a defective MOF, an intermediate structure containing both linkers in the framework was also designed. In this structure, the preferential CO2 adsorption site is the tetrahedral pore in the “UiO-66-like” structure. The extra energy stabilization stems from a hydrogen bond interaction between CO2 and a hydroxyl group on the inorganic cluster. Adsorption ; Selectivity ; Chemistry ; Linker ; Metal-organic framework ; Aqueous solution ; Fumaric acid ; Solvent ; Inorganic chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Boron and Carbon Nanomaterials Research ; Membrane Separation and Gas Transport