jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Redi Kristian Pingak | Soukaina Bouhmaidi | Larbi Setti | Bartholomeus Pasangka | Bernandus Bernandus | Hadi Imam Sutaji | Fidelis Nitti | Meksianis Z. Ndii
Source: Indonesian Journal of Chemistry (article, 2023-05-30)
Field: Chemistry — Inorganic Chemistry

Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX&lt;sub&gt;3&lt;/sub&gt; (X = F, Cl, Br, or I) Perovskites: An &lt;i&gt;Ab-initio&lt;/i&gt; DFT Study This study reports for the first time the theoretical prediction of structural, electronic, elastic and optical properties of cubic BaLiCl3, BaLiBr3, and BaLiI3 perovskites. The corresponding properties of the well-known BaLiF3 are also theoretically investigated. Density Functional Theory (DFT) using the Generalized Gradient Approximation (GGA) was implemented within the Quantum Espresso package to investigate the properties of the perovskites. The results revealed that BaLiX3 (X = F, Cl, Br, and I) are in ionic crystal forms with optimized lattice parameters of 4.04, 4.90, 5.21, and 5.66 Å, respectively. The minor band gaps were found to be 6.62 eV (Γ→Γ), 4.29 eV (R→Γ), 3.50 eV (R→Γ), and 2.58 eV (R→Γ) for the respective compounds. The investigation of their elastic properties indicated that these perovskites are all mechanically stable, while only BaLiBr3 and BaLiI3 are malleable. Finally, the studied perovskites exhibit excellent optical properties, including low reflectivity and high absorption in the ultraviolet region. Hence, it is predicted that these perovskites are suitable for various optoelectronic applications involving absorption in the UV region. However, BaLiBr3 and BaLiI3 are more favorable than BaLiF3 and BaLiCl3 to be deposited as thin films due to their flexibility. Chemistry ; Ab initio ; Density functional theory ; Ionic bonding ; Absorption (acoustics) ; Crystallography ; Perovskite (structure) ; Band gap ; Lattice (music) ; Absorption spectroscopy ; Ab initio quantum chemistry methods ; Computational chemistry ; Ion ; Condensed matter physics ; Molecule ; Optics ; Physics Inorganic Chemistry and Materials ; Microwave Dielectric Ceramics Synthesis ; Perovskite Materials and Applications
Authors: Adam J. Simpkin | Shahram Mesdaghi | Filomeno Sánchez Rodríguez | Luc Elliott | David Murphy | Andriy Kryshtafovych | Ronan M. Keegan | Daniel J. Rigden
Source: Proteins Structure Function and Bioinformatics (article, 2023-09-25)
Field: Materials Science — Materials Chemistry

Tertiary structure assessment at <scp>CASP15</scp> The results of tertiary structure assessment at CASP15 are reported. For the first time, recognizing the outstanding performance of AlphaFold 2 (AF2) at CASP14, all single-chain predictions were assessed together, irrespective of whether a template was available. At CASP15, there was no single stand-out group, with most of the best-scoring groups-led by PEZYFoldings, UM-TBM, and Yang Server-employing AF2 in one way or another. Many top groups paid special attention to generating deep Multiple Sequence Alignments (MSAs) and testing variant MSAs, thereby allowing them to successfully address some of the hardest targets. Such difficult targets, as well as lacking templates, were typically proteins with few homologues. Local divergence between prediction and target correlated with localization at crystal lattice or chain interfaces, and with regions exhibiting high B-factor factors in crystal structure targets, and should not necessarily be considered as representing error in the prediction. However, analysis of exposed and buried side chain accuracy showed room for improvement even in the latter. Nevertheless, a majority of groups produced high-quality predictions for most targets, which are valuable for experimental structure determination, functional analysis, and many other tasks across biology. These include those applying methods similar to those used to generate major resources such as the AlphaFold Protein Structure Database and the ESM Metagenomic atlas: the confidence estimates of the former were also notably accurate. Computer science Enzyme Structure and Function
Authors: Mariana T. do Casal | Koen Veys | Manon H. E. Bousquet | Daniel Escudero | Denis Jacquemin
Source: The Journal of Physical Chemistry A (review, 2023-11-21)
Field: Chemistry — Physical and Theoretical Chemistry

First-Principles Calculations of Excited-State Decay Rate Constants in Organic Fluorophores In this Perspective, we discuss recent advances made to evaluate from first-principles the excited-state decay rate constants of organic fluorophores, focusing on the so-called <i>static</i> strategy. In this strategy, one essentially takes advantage of Fermi's golden rule (FGR) to evaluate rate constants at key points of the potential energy surfaces, a procedure that can be refined in a variety of ways. In this way, the radiative rate constant can be straightforwardly obtained by integrating the fluorescence line shape, itself determined from vibronic calculations. Likewise, FGR allows for a consistent calculation of the internal conversion (related to the non-adiabatic couplings) in the weak-coupling regime and intersystem crossing rates, therefore giving access to estimates of the emission yields when no complex photophysical phenomenon is at play. Beyond outlining the underlying theories, we summarize here the results of benchmarks performed for various types of rates, highlighting that both the quality of the vibronic calculations and the accuracy of the relative energies are crucial to reaching semiquantitative estimates. Finally, we illustrate the successes and challenges in determining the fluorescence quantum yields using a series of organic fluorophores. Intersystem crossing ; Excited state ; Reaction rate constant ; Adiabatic process ; Chemistry ; Quantum ; Fermi's golden rule ; Radiative transfer ; Vibronic coupling ; Internal conversion ; Fermi Gamma-ray Space Telescope ; Physics ; Quantum mechanics ; Kinetics ; Spectral line Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research
Authors: Ángel Martín Pendás | E. Francisco | Dimas Suárez | Aurora Costales | Natalia Díaz | Julen Munárriz | Tomás Rocha‐Rinza | José Manuel Guevara‐Vela
Source: Physical Chemistry Chemical Physics (review, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Atoms in molecules in real space: a fertile field for chemical bonding In this perspective, we review some recent advances in the concept of atoms-in-molecules from a real space perspective. We first introduce the general formalism of atomic weight factors that allows unifying the treatment of fuzzy and non-fuzzy decompositions under a common algebraic umbrella. We then show how the use of reduced density matrices and their cumulants allows partitioning any quantum mechanical observable into atomic or group contributions. This circumstance provides access to electron counting as well as energy partitioning, on the same footing. We focus on how the fluctuations of atomic populations, as measured by the statistical cumulants of the electron distribution functions, are related to general multi-center bonding descriptors. Then we turn our attention to the interacting quantum atom energy partitioning, which is briefly reviewed since several general accounts on it have already appeared in the literature. More attention is paid to recent applications to large systems. Finally, we consider how a common formalism to extract electron counts and energies can be used to establish an algebraic justification for the extensively used bond order-bond energy relationships. We also briefly review a path to recover one-electron functions from real space partitions. Although most of the applications considered will be restricted to real space atoms taken from the quantum theory of atoms in molecules, arguably the most successful of all the atomic partitions devised so far, all the take-home messages from this perspective are generalizable to any real space decompositions. Chemical space ; Space (punctuation) ; Molecule ; Field (mathematics) ; Chemical physics ; Chemical bond ; Computational chemistry ; Nanotechnology ; Materials science ; Atomic physics ; Chemistry ; Physics ; Computer science ; Mathematics ; Quantum mechanics ; Pure mathematics Crystallography and molecular interactions ; Organic Chemistry Cycloaddition Reactions ; Chemical Thermodynamics and Molecular Structure
Authors: Léa Rorato | Yijing Shang | Shenglan Yang | Maxime Hubert | Karine Couturier | Lijun Zhang | Julien Vulliet | Ming Chen | Jérôme Laurencin
Source: Journal of The Electrochemical Society (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

Understanding the Ni Migration in Solid Oxide Cell: A Coupled Experimental and Modeling Approach A long-term test of 2000 h has been carried out on a typical solid oxide cell in electrolysis mode at −1 A.cm −2 and 750 °C. The 3D reconstructions of the pristine and aged cermet have revealed a strong Ni depletion at the electrolyte interface. To explain this result, an electrochemical and phase-field model has been developed to simulate the Ni migration in Ni/YSZ electrode. For this purpose, a mechanism has been proposed that takes into account the impact of polarization on the Ni/YSZ wettability. In this approach, it assumes that the Ni/YSZ interfacial energy is changed by the concentration of oxygen vacancies in the electrochemical double layer. Thanks to the model, the Ni migration has been computed in the same condition than the experiment and complemented by a simulation in reverse condition in SOFC mode. In good agreement with the experiment, the simulations have revealed a strong Ni depletion at the electrolyte interface after operation under electrolysis current. On the contrary, a negligible Ni redistribution with a very slight Ni enrichment has been predicted at the electrolyte interface after SOFC operation. These results tend to prove the relevance of the mechanism. Materials science ; Oxide ; Solid oxide fuel cell ; Chemistry ; Physical chemistry ; Metallurgy Solidification and crystal growth phenomena ; Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides
Authors: Tangwei Mi | En‐Hua Yang | Cise Unluer
Source: Cement and Concrete Composites (article, 2023-02-11)
Field: Materials Science — Materials Chemistry

Investigation of the properties of reactive MgO-based cements and their effect on performance Reactive MgO cement (RMC) is a promising alternative cementitious material benefiting from a relatively low calcination temperature during its production and strength development in concrete formulations linked with its CO2 sequestering capacity. One of the main challenges with RMC is the variations in its performance in line with the significant differences observed in the properties of the main phase, MgO. To identify and analyze the effects of these properties on the performance of RMC, this study presents a detailed characterization of 9 commercial RMC powders from different sources and precursors and an investigation of their performance in terms of reaction mechanisms and strength development. The results showed that the progress of hydration was highly dependent on the reactivity of RMC, whilst the early stages of the reaction were influenced by the purity. Additionally, agglomeration ratio revealed a strong correlation with the strength after 7 days of carbonation curing and 28 days of hydration. Finally, a regression analysis was employed to propose a model for the prediction of strength based on the initial properties of the RMC powder. The results emerging from this study can serve as a guideline for the selection of most suitable RMC-based binders for various building applications. Materials science ; Cementitious ; Carbonation ; Curing (chemistry) ; Calcination ; Cement ; Composite material ; Chemical engineering ; Catalysis Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Advanced ceramic materials synthesis
Authors: Chao Liu | Jie Pan | Qihui Yuan | Chao Zhu | Jianquan Liu | Feixiang Ge | Jijie Zhu | Haitao Xie | Dawei Zhou | Zicheng Zhang | Peiyi Zhao | Bobo Tian | Wei Huang | Lin Wang
Source: Advanced Materials (article, 2023-10-26)
Field: Materials Science — Materials Chemistry

Highly Reliable Van Der Waals Memory Boosted by a Single 2D Charge Trap Medium Charge trap materials that can store carriers efficiently and controllably are desired for memory applications. 2D materials are promising for highly compacted and reliable memory mainly due to their ease of constructing atomically uniform interfaces, however, remain unexplored as being charge trap media. Here it is discovered that 2D semiconducting PbI<sub>2</sub> is an excellent charge trap material for nonvolatile memory and artificial synapses. It is simple to construct PbI<sub>2</sub> -based charge trap devices since no complicated synthesis or additional defect manufacturing are required. As a demonstration, MoS<sub>2</sub> /PbI<sub>2</sub> device exhibits a large memory window of 120 V, fast write speed of 5 µs, high on-off ratio around 10<sup>6</sup> , multilevel memory of over 8 distinct states, high reliability with endurance up to 10<sup>4</sup> cycles and retention over 1.2 × 10<sup>4</sup> s. It is envisioned that PbI<sub>2</sub> with ionic activity caused by the natively formed iodine vacancies is unique to combine with unlimited 2D materials for versatile van der Waals devices with high-integration and multifunctionality. Materials science ; Trap (plumbing) ; Charge (physics) ; van der Waals force ; Non-volatile memory ; Nanotechnology ; Atomic physics ; Optoelectronics ; Physics ; Quantum mechanics ; Molecule 2D Materials and Applications ; Quantum and electron transport phenomena ; Advanced Memory and Neural Computing
Authors: Samuel J. Pitman | Alicia K. Evans | Robbie T. Ireland | Felix Lempriere | L. K. McKemmish
Source: The Journal of Physical Chemistry A (article, 2023-11-20)
Field: Chemistry — Organic Chemistry

Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided Basis sets are a crucial but often largely overlooked choice in setting up quantum chemistry calculations. The choice of the basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations. Clear recommendations based on thorough benchmarking are essential but not readily available currently. This study investigates the relative quality of basis sets for general properties by benchmarking basis set performance for a diverse set of 139 reactions (from the diet-150-GMTKN55 data set). In our analysis, we find the distributions of errors are often significantly non-Gaussian, meaning that the joint consideration of median errors, mean absolute errors, and outlier statistics is helpful to provide a holistic understanding of basis set performance. Our direct comparison of performance between most modern basis sets provides quantitative evidence for basis set recommendations that broadly align with the established understanding of basis set experts and is evident in the design of modern basis sets. For example, while zeta is a good measure of quality, it is not the only determining factor for an accurate calculation with unpolarized double- and triple-ζ basis sets (like 6-31G and 6-311G) having very poor performance. Appropriate use of polarization functions (e.g., 6-31G*) is essential to obtain the accuracy offered by double- or triple-ζ basis sets. In our study, the best performances for double- and triple-ζ basis sets are 6-31++G** and pcseg-2, respectively. However, the performances of singly polarized double-ζ and doubly polarized triple-ζ basis sets are quite similar with one key exception: the polarized 6-311G basis set family has poor parametrization, which means its performance is more like a double-ζ than a triple-ζ basis set. All versions of the 6-311G basis set family should be avoided entirely for valence chemistry calculations moving forward. Thermochemistry ; Basis (linear algebra) ; Benchmarking ; Density functional theory ; Physics ; Mathematics ; Quantum mechanics ; Thermodynamics ; Geometry Chemical Thermodynamics and Molecular Structure ; Advanced Chemical Physics Studies ; Phase Equilibria and Thermodynamics
Authors: Sinda Kaziz | Mohamed Hadj Saïd | Antonino Imburgia | Bilel Maamer | Denis Flandre | Pietro Romano | Farès Tounsi
Source: Energies (review, 2023-02-16)
Field: Materials Science — Materials Chemistry

Radiometric Partial Discharge Detection: A Review One of the most common failures or breakdowns that can occur in high-voltage (HV) equipment is due to partial discharges (PDs). This occurs as a result of inadequate insulation, aging, harsh environmental effects, or manufacturing flaws. PD detection and recognition methods have gained growing attention and have seen great progress in the past decades. Radiometric methods are one of the most investigated detection approaches due to their immunity to electromagnetic interference (EMI) and their capabilities to detect and locate PD activities in different applications such as transformers, cables, etc. Several review articles have been published to classify and categorize these works. Nonetheless, some concepts are missing, and some improvement techniques, such as PD detection at high-frequency (HF) and very high-frequency (VHF), have been overlooked. We present in this paper an exhaustive review study of state-of-the-art PD detection based on radiometric methods at different usable radiofrequency bands (i.e., HF, VHF, and UHF). Accordingly, we propose a new generic categorization approach based on the detected electromagnetic wave component (magnetic or electric fields) and pick-up location, either from free space or ground cable. EMI ; Partial discharge ; Ultra high frequency ; Electromagnetic interference ; Categorization ; USable ; Computer science ; High voltage ; Transformer ; Voltage ; Electrical engineering ; Remote sensing ; Engineering ; Telecommunications ; Artificial intelligence ; Geology High voltage insulation and dielectric phenomena ; Electrostatic Discharge in Electronics ; Electrical Fault Detection and Protection
Authors: Rafael G. Uceda | Carlos M. Cruz | Sandra Míguez‐Lago | Luı́s Álvarez de Cienfuegos | Giovanna Longhi | David A. Pelta | Pavel Novoa‐Hernández | Antonio J. Mota | Juan M. Cuerva | D. Miguel
Source: Angewandte Chemie International Edition (article, 2023-12-05)
Field: Chemistry — Spectroscopy

Can Magnetic Dipole Transition Moment Be Engineered? The development of chiral compounds with enhanced chiroptical properties is an important challenge to improve device applications. To that end, an optimization of the electric and magnetic dipole transition moments of the molecule is necessary. Nevertheless, the relationship between chemical structure and such quantum mechanical properties is not always clear. That is the case of magnetic dipole transition moment (m) for which no general trends for its optimization have been suggested. In this work we propose a general rationalization for improving the magnitude of m in different families of chiral compounds. Performing a clustering analysis of hundreds of transitions, we have been able to identify a single group in which |m| value is maximized along the helix axis. More interestingly, we have found an accurate linear relationship (up to R<sup>2</sup> =0.994) between the maximum value of this parameter and the area of the inner cavity of the helix, thus resembling classical behavior of solenoids. This research provides a tool for the rationalized synthesis of compounds with improved chiroptical responses. Dipole ; Rationalization (economics) ; Magnetic dipole ; Transition dipole moment ; Electric dipole moment ; Magnetic moment ; Moment (physics) ; Electric dipole transition ; Quantum chemical ; Quantum ; Molecule ; Computational chemistry ; Chemical physics ; Physics ; Materials science ; Chemistry ; Condensed matter physics ; Quantum mechanics Molecular spectroscopy and chirality ; Synthesis and Properties of Aromatic Compounds ; Advanced Chemical Physics Studies
Authors: Ahmad Musa | Touhidul Alam | Mohammad Tariqul Islam | Mohammad Lutful Hakim | Hatem Rmili | Ahmed S. Alshammari | Md. Shabiul Islam | Mohamed S. Soliman
Source: Nanomaterials (article, 2023-02-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Broadband Plasmonic Metamaterial Optical Absorber for the Visible to Near-Infrared Region An oblique angle and polarization insensitive metamaterial absorber (MA) are highly desired for the visible and infrared optical applications like, wave energy harvesting, optical filters, and detecting thermal leaks and electrical defects. In this paper, a multi-layered MA consisting of two layers of tungsten resonators on a silicon dioxide substrate, coated with additional SiO<sub>2</sub> materials is investigated. The unit cell size of the MA is 0.5λ × 0.5λ × 0.8λ, at the lowest wavelength. The proposed MA offers an average absorption of 92% from 400 nm to 2400 nm with stable oblique incident angles up to 45°. The structure also achieves polarization insensitivity at the entire visible and near-infrared spectrum. Moreover, the MA is found highly compatible for solar absorber applications with high y A<sub>AM1.5</sub>. The structure is also compatible for filter application in optical communication system by modifying the plasmonic nano structure. The modified structure can block the wavelengths of the visible band (450 nm to 800 nm) and transmit optical communication bands (800 to 1675 nm). These versatile absorption and filtering performance make the proposed design highly potential for solar energy harvesting, photodetection, thermal imaging, photo-trapping, and optical communications applications. Materials science ; Optoelectronics ; Metamaterial ; Optics ; Plasmon ; Infrared ; Visible spectrum ; Metamaterial absorber ; Polarization (electrochemistry) ; Wavelength ; Optical filter ; Absorption (acoustics) ; Plasmonic solar cell ; Silicon ; Physics Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Plasmonic and Surface Plasmon Research
Authors: Kaidi Li | Bin Tang | Mengqi Zhang | Liguo Zhao | Xudong Liu | Jiangkun Fan | Jinshan Li
Source: International Journal of Plasticity (article, 2023-08-20)
Field: Materials Science — Metals and Alloys

A hydrogen diffusion model considering grain boundary characters based on crystal plasticity framework Materials science ; Hydrogen ; Hydrogen embrittlement ; Grain boundary ; Crystallite ; Grain boundary diffusion coefficient ; Diffusion ; Plasticity ; Microstructure ; Grain Boundary Sliding ; Metallurgy ; Crystallography ; Composite material ; Thermodynamics ; Chemistry ; Physics Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Nuclear Materials and Properties
Authors: Yulu Chen | Wei Jiao | Yifu Chu | Peineng Zhu | Tao Zhang | Like Mao | Yanxiang Gao | Lingyun Chen | Fang Yuan
Source: Food Hydrocolloids (article, 2023-09-21)
Field: Chemistry — Inorganic Chemistry

Sonochemical synthesis of γ-CD-MOFs microcapsule for myricetin delivery: Study of adsorption mechanism, molecular simulation, solubility, antioxidation, biocompatibility, and in vitro digestion Myricetin ; Chemistry ; Adsorption ; Solubility ; Biocompatibility ; Chemical engineering ; Dissolution ; Bioavailability ; Organic chemistry ; Chromatography ; Antioxidant ; Quercetin ; Kaempferol Metal-Organic Frameworks: Synthesis and Applications ; Curcumin's Biomedical Applications ; Crystallography and molecular interactions