jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fufei An | Congjun Wang | Viet Hung Pham | Albina Y. Borisevich | Jiangchao Qian | Kaijun Yin | Saran Pidaparthy | Brian Robinson | Ang‐Sheng Chou | Junseok Lee | Jennifer Weidman | Sittichai Natesakhawat | Han Wang | André Schleife | Jian‐Min Zuo | Christopher Matranga | Qing Cao
Source: Communications Engineering (article, 2023-12-20)
Field: Materials Science — Materials Chemistry

Ultrathin quasi-2D amorphous carbon dielectric prepared from solution precursor for nanoelectronics Abstract Materials keeping thickness in atomic scale but extending primarily in lateral dimensions offer properties attractive for many emerging applications. However, compared to crystalline counterparts, synthesis of atomically thin films in the highly disordered amorphous form, which avoids nonuniformity and defects associated with grain boundaries, is challenging due to their metastable nature. Here we present a scalable and solution-based strategy to prepare large-area, freestanding quasi-2D amorphous carbon nanomembranes with predominant sp 2 bonding and thickness down to 1–2 atomic layers, from coal-derived carbon dots as precursors. These atomically thin amorphous carbon films are mechanically strong with modulus of 400 ± 100 GPa and demonstrate robust dielectric properties with high dielectric strength above 20 MV cm −1 and low leakage current density below 10 −4 A cm −2 through a scaled thickness of three-atomic layers. They can be implemented as solution-deposited ultrathin gate dielectrics in transistors or ion-transport media in memristors, enabling exceptional device performance and spatiotemporal uniformity. Materials science ; Amorphous solid ; Dielectric ; Nanoelectronics ; Amorphous carbon ; Atomic units ; Thin-film transistor ; Nanotechnology ; Carbon fibers ; Grain boundary ; Thin film ; Optoelectronics ; Metastability ; Gate dielectric ; Transistor ; Composite material ; Microstructure ; Crystallography ; Electrical engineering ; Layer (electronics) ; Composite number ; Chemistry Graphene research and applications ; Advanced Memory and Neural Computing ; Semiconductor materials and devices
Authors: Tiantao Liu | Zheng Cao | Yuansheng Huang | Yue Wan | Jian Wu | Chang‐Yu Hsieh | Tingjun Hou | Yu Kang
Source: JACS Au (article, 2023-11-17)
Field: Materials Science — Materials Chemistry

SynCluster: Reaction Type Clustering and Recommendation Framework for Synthesis Planning AI-assisted synthesis planning has emerged as a valuable tool in accelerating synthetic chemistry for the discovery of new drugs and materials. The template-free approach, which showcases superior generalization capabilities, is seen as the mainstream direction in this field. However, it remains unclear whether such an end-to-end approach can achieve problem-solving performance on par with experienced chemists without fully revealing insights into the chemical mechanisms involved. Moreover, there is a lack of unified and chemically inspired frameworks for improving multitask reaction predictions in this area. In this study, we have addressed these challenges by investigating the impact of fine-grained reaction-type labels on multiple downstream tasks and propose a novel framework named SynCluster. This framework incorporates unsupervised clustering cues into the baseline models and identifies plausible chemical subspaces which is compatible with multitask extensions and can serve as model-independent indicators to effectively enhance the performance of multiple downstream tasks. In retrosynthesis prediction, SynCluster achieves significant improvements of 4.1 and 11.0% in top-1 and top-10 prediction accuracy, respectively, compared to the baseline Molecular Transformer, and achieves a notable enhancement of 13.9% in top-10 accuracy when combined with Retroformer. By incorporating simplified molecular-input line-entry system augmentation, our framework achieves higher top-10 accuracy compared to state-of-the-art sequence-based retrosynthesis models and improves over the baseline on the diversity and validity of reactants. SynCluster also achieves 94.9% top-10 accuracy in forward synthesis prediction and 51.5% top-10 Maxfrag accuracy in reagent prediction. Overall, SynCluster provides a fresh perspective with chemical interpretability and reinforcement of domain knowledge in the synthesis design. It offers a promising solution for improving the accuracy and efficiency of AI-assisted synthesis planning and bridges the gap between template-free approaches and the problem-solving abilities of experienced chemists. Retrosynthetic analysis ; Computer science ; Baseline (sea) ; Cluster analysis ; Benchmarking ; Artificial intelligence ; Generalization ; Machine learning ; Data mining ; Chemistry ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Francisco Garnes–Portolés | Sergio Sanz‐Navarro | Jordi Ballesteros–Soberanas | Ana Collado-Pérez | Jorge Sánchez‐Quesada | Estela Espinós–Ferri | Antonio Leyva‐Pérez
Source: The Journal of Organic Chemistry (article, 2023-04-07)
Field: Chemistry — Organic Chemistry

Indomuscone-Based Sterically Encumbered Phosphines as Ligands for Palladium-Catalyzed Reactions The fragrance compound indomuscone is used here as a scaffold to prepare two different sterically hindered phosphines, one aromatic and another alkylic, in good yields, after four synthetic steps. The new phosphines show enhanced electronic and steric properties when compared to benchmark commercial phosphine ligands, which is reflected in the catalytic results obtained for representative palladium-catalyzed reactions such as the telomerization reaction, the Buchwald-Hartwig and Suzuki cross-coupling reactions of chloroaromatic rings, and the semi-hydrogenation reaction of an alkyne. In particular, the indomuscone-based aromatic phosphine ligand leads to the highest selectivity for the tail-to-head telomerization product between isoprene and methanol, while the indomuscone-based alkylic phosphine ligand shows extraordinary similarities with the Buchwald-type SPhos phosphine ligand. Palladium ; Steric effects ; Catalysis ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods
Authors: Chi Ding | Jianan Yuan | Xiaomeng Wang | Tianheng Huang | Yunlong Wang | Jian Sun
Source: Materials Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Single-bonded nitrogen chain and porous nitrogen layer <i>via</i> Ce–N compounds We explored the phase diagram of Ce–N compounds, and identified several interesting poly-nitrogen species, including the infinite helical chain, and porous poly-nitrogen layer. Nitrogen ; Layer (electronics) ; Porosity ; Chain (unit) ; Materials science ; Chemical engineering ; Chemistry ; Nanotechnology ; Composite material ; Organic chemistry ; Engineering ; Physics Catalytic Processes in Materials Science ; Hydrogen Storage and Materials ; Catalysis and Oxidation Reactions
Authors: Yahaya Saadu Itas | Abdussalam Balarabe Suleiman | Chifu E. Ndikilar | Abdullahi Lawal | Razif Razali | Habib Ullah | Hamid Osman | Mayeen Uddin Khandaker
Source: ACS Omega (article, 2023-10-04)
Field: Materials Science — Materials Chemistry

DFT Studies of the Photocatalytic Properties of MoS<sub>2</sub>-Doped Boron Nitride Nanotubes for Hydrogen Production This study investigated the photocatalytic properties of MoS<sub>2</sub>-doped boron nitride nanotubes (BNNTs) for overall water splitting using popular density functional theory (DFT). Calculations of the structural, mechanical, electronic, and optical properties of the investigated systems were performed using both the generalized gradient approximation and the GW quasi-particle correction methods. In our calculations, it was observed that only (10, 10) and (12, 12) single-walled BNNTs (SWBNNTs) turned out to be stable toward MoS<sub>2</sub> doping. Electronic property calculations revealed metallic behavior of (10, 10)-MoS<sub>2</sub>-doped SWBNNTs, while the band gap of (12, 12) SWBNNT was narrowed to 2.5 eV after MoS<sub>2</sub> doping, which is within the obtained band gaps for other photocatalysts. Hence, MoS<sub>2</sub> influences the conduction band of pure BNNT and improves its photocatalytic properties. The water-splitting photocatalytic behavior is found in (12, 12) MoS<sub>2</sub>-doped SWBNNT, which showed higher water oxidation (OH<sup>-</sup>/O<sub>2</sub>) and reduction (H<sup>+</sup>/H<sub>2</sub>) potentials. In addition, optical spectral calculations showed that MoS<sub>2</sub>-doped SWBNNT had an optical absorption edge of 2.6 eV and a higher absorption in the visible region. All of the studied properties confirmed MoS<sub>2</sub>-doped SWBNNT as a better candidate for next-generation photocatalysts for hydrogen evolution through the overall water-splitting process. Materials science ; Photocatalytic water splitting ; Photocatalysis ; Doping ; Band gap ; Water splitting ; Density functional theory ; Absorption edge ; Hydrogen production ; Boron nitride ; Absorption (acoustics) ; Hybrid functional ; Hydrogen ; Nanotechnology ; Optoelectronics ; Computational chemistry ; Chemistry ; Composite material ; Catalysis ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Brad A. Steele | Sorin Bastea | I‐Feng W. Kuo
Source: Scientific Reports (article, 2023-11-11)
Field: Materials Science — Materials Chemistry

Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon Amorphous carbon (a-C) has attracted considerable interest due to its desirable properties, which are strongly dependent on its structure, density and impurities. Using ab initio molecular dynamics simulations we show that the sp<sup>2</sup>/sp<sup>3</sup> content and underlying structural order of a-C produced via liquid quenching evolve at high temperatures and pressures on sub-nanosecond timescales. Graphite-like densities ([Formula: see text] 2.7 g/cc) favor the formation of layered arrangements characterized by sp<sup>2</sup> disordered bonding resembling recently synthesized monolayer amorphous carbon (MAC), while at diamond-like densities ([Formula: see text] 3.3 g/cc) the resulting structures are dominated by disordered tetrahedral sp<sup>3</sup> hybridization typical of diamond-like amorphous carbon (DLC). At intermediate densities the system is a highly compressible mixture of coexisting sp<sup>2</sup> and sp<sup>3</sup> regions that continue to segregate over 10's of picoseconds. The addition of nitrogen (20.3%) (a-CN) generates major system features similar with those of a-C, but has the unexpected effect of reinforcing the thermodynamically disfavored carbon structural motifs at low and high densities, while inhibiting phase separation in the intermediate region. At the same time, no nitrogen elimination from the carbon framework is observed above [Formula: see text] 2.8 g/cc, suggesting that nitrogen impurities are likely to remain embedded in the carbon structures during fast temperature quenches at high pressures. Amorphous carbon ; Amorphous solid ; Ab initio ; Carbon fibers ; Materials science ; Diamond ; Quenching (fluorescence) ; Crystallography ; Chemistry ; Physics ; Organic chemistry ; Fluorescence Diamond and Carbon-based Materials Research ; Carbon Nanotubes in Composites ; High-pressure geophysics and materials
Authors: Ghlamallah Benabdellah | Djaafri Toufik | M. Mokhtari | Muhammad Salman Khan | Ahmed M. Tawfeek | Hijaz Ahmad
Source: Modelling and Simulation in Materials Science and Engineering (article, 2023-12-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Investigating the electronic structure, elastic, magnetic, and thermoelectric nature of NiV<i> <sub>X</sub> </i>Sc<sub>1−<i>X</i> </sub>Sb quaternary half-Heusler alloys Abstract The structural, electronic, magnetic, elastic, and thermoelectric properties of NiV x Sc 1− x Sb half Heusler alloys with different compositions were investigated employing a self-consistent first-principles-based calculation that uses the full-potential linearized-augmented-plane-wave method. The structural characteristics, such as the bulk modulus and lattice constants, are examined with various vanadium concentrations. The accurately modified Becke Johnson potential was used to calculate the band gap energies. The equilibrium lattice parameter of the NiScSb type-I structure has the lowest energy and seems to be most stable among the other configurations, with a lattice constant value of 6.04 Å, which deviates from the experimental results by up to 0.5%. The bulk modulus rises as the lattice constant decreases. The ground states of the studied alloy structures are dynamically stable, as concluded by the non-existence of negative phonon frequencies. The band structure of NiScSb (for x = 0) was predicted as a non-magnetic semiconductor with an indirect band nature and an energy gap value of 0.244 eV along (Γ-point &gt; X). This tendency was further supported by the symmetrical shape of the curves that reflect the densities of states for these configuration channels. The thermoelectric characteristics of these various combinations were also thoroughly investigated and discussed. Materials science ; Quaternary ; Thermoelectric effect ; Condensed matter physics ; Electronic structure ; Crystallography ; Thermodynamics ; Physics Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films
Authors: Pavel Khramtsov | Артем С. Минин | Zarina Galaeva | Elena Mukhlynina | Maria Kropaneva | Mikhail Rayev
Source: Molecules (article, 2023-11-16)
Field: Materials Science — Materials Chemistry

Optimizing the Composition of the Substrate Enhances the Performance of Peroxidase-like Nanozymes in Colorimetric Assays: A Case Study of Prussian Blue and 3,3′-Diaminobenzidine One of the emerging trends in modern analytical and bioanalytical chemistry involves the substitution of enzyme labels (such as horseradish peroxidase) with nanozymes (nanoparticles possessing enzyme-like catalytic activity). Since enzymes and nanozymes typically operate through different catalytic mechanisms, it is expected that optimal reaction conditions will also differ. The optimization of substrates for nanozymes usually focuses on determining the ideal pH and temperature. However, in some cases, even this step is overlooked, and commercial substrate formulations designed for enzymes are utilized. This paper demonstrates that not only the pH but also the composition of the substrate buffer, including the buffer species and additives, significantly impact the analytical signal generated by nanozymes. The presence of enhancers such as imidazole in commercial substrates diminishes the catalytic activity of nanozymes, which is demonstrated herein through the use of 3,3'-diaminobenzidine (DAB) and Prussian Blue as a model chromogenic substrate and nanozyme. Conversely, a simple modification to the substrate buffer greatly enhances the performance of nanozymes. Specifically, in this paper, it is demonstrated that buffers such as citrate, MES, HEPES, and TRIS, containing 1.5-2 M NaCl or NH<sub>4</sub>Cl, substantially increase DAB oxidation by Prussian Blue and yield a higher signal compared to commercial DAB formulations. The central message of this paper is that the optimization of substrate composition should be an integral step in the development of nanozyme-based assays. Herein, a step-by-step optimization of the DAB substrate composition for Prussian Blue nanozymes is presented. The optimized substrate outperforms commercial formulations in terms of efficiency. The effectiveness of the optimized DAB substrate is affirmed through its application in several commonly used immunostaining techniques, including tissue staining, Western blotting assays of immunoglobulins, and dot blot assays of antibodies against SARS-CoV-2. Prussian blue ; Substrate (aquarium) ; Chemistry ; Catalysis ; Horseradish peroxidase ; Combinatorial chemistry ; Peroxidase ; Enzyme ; Biochemistry ; Electrode ; Electrochemistry ; Physical chemistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Hoon-Seok Jeong | Dong-Eon Kim | Seungin Jee | Min‐Jae Si | Changjo Kim | Jung‐Yong Lee | Yujin Jung | Se‐Woong Baek
Source: International Journal of Energy Research (article, 2023-02-06)
Field: Materials Science — Materials Chemistry

Colloidal Quantum Dot:Organic Ternary Ink for Efficient Solution-Processed Hybrid Solar Cells The fabrication of heterostructures via solution process is one of the essential technologies for realizing efficient advanced-generation optoelectronics. Hybrid structures comprising colloidal quantum dots (CQD) and organic semiconducting molecules are garnering considerable research interest because of their complementing optical and electrical properties. However, blending both the materials and forming a stable electronic ink are a challenge owing to the solubility mismatch. Herein, a CQD:organic ternary-blended hybrid solar ink is devised, and efficient hybrid solar cells are demonstrated via single-step spin coating under ambient conditions. Specifically, the passivation of the benzoic acid ligand on the CQD surface enables the dissolution in low-polar solvent such as chlorobenzene, which yields a stable CQD:organic hybrid ink. The hybrid ink facilitates the formation of favorable thin-film morphologies and, consequently, improves the charge extraction efficiency of the solar cells. The resulting hybrid solar cells exhibit a power conversion efficiency of 15.24% that is the highest performance among all existing air-processed CQD:organic hybrid solar cells. Materials science ; Quantum dot ; Hybrid solar cell ; Nanotechnology ; Oleylamine ; Solar cell ; Energy conversion efficiency ; Passivation ; Inkwell ; Ternary operation ; Polymer solar cell ; Fabrication ; Quantum dot solar cell ; Optoelectronics ; Nanoparticle ; Chemical engineering Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Rachel Gorelik | Arunima K. Singh
Source: npj Materials Degradation (article, 2023-08-05)
Field: Materials Science — Materials Chemistry

Ab initio-based metric for predicting the protectiveness of surface films in aqueous media Abstract Materials can passivate by forming surface films when placed in aqueous media. However, these films may or may not be stable, and their stability can be predicted by a metric called the Pilling-Bedworth Ratio (PBR). In this article, we extend PBR to predict passivation protectiveness of multi-component materials. We then evaluate this PBR (ePBR)’s effectiveness by comparing its predictions against experimental studies of 21 multi-element materials of diverse chemistries, with agreement for 17 of the materials. Finally, we encode the methodology to compute ePBR in a web-application to predict the protectiveness of 140,000+ materials in the Materials Project database. Passivation ; Metric (unit) ; Ab initio ; Aqueous solution ; Stability (learning theory) ; Materials science ; Aqueous medium ; Surface (topology) ; Computer science ; Chemistry ; Nanotechnology ; Mathematics ; Physical chemistry ; Engineering ; Geometry ; Machine learning ; Organic chemistry Machine Learning in Materials Science ; Thermal and Kinetic Analysis ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Abu Bakar | Muhammad Salman Kiani | Rab Nawaz | Abdul Wahab
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Pressure-dependent physical properties of cesium–niobium oxide: a comprehensive study Perovskites, an important class of materials, are mostly utilized in memory and spintronic devices. The thermoelectric response calculations for some perovskite oxides have been reported, but their attributes under pressure have rarely been explored. In this current study, the effects of high pressure on various properties of CsNbO<sub>3</sub> perovskite oxides in the cubic phase were investigated using the pseudopotential approach and Boltzmann transport theory. Specifically, the structural electronic dispersion relations, density of states, phonon properties, elasto-mechanical properties, optical constants, and thermoelectric performance of the material were analyzed. CsNbO<sub>3</sub> was reported to be dynamically stable through the optimization of energy against volume under ambient pressure conditions. The phonon dispersion curves of CsNbO<sub>3</sub> were computed at pressures ranging from 60 to 100 GPa to demonstrate its stability under these pressures. At ambient pressure, CsNbO<sub>3</sub> is a semiconductor with a wide direct band gap of 1.95 eV. With the increase in pressure, the band gap starts decreasing. An analysis of the imaginary part of the dielectric constant suggests that this material may be useful for sensors and optoelectronic devices. Various thermoelectric response parameters were tested for CsNbO<sub>3</sub> at temperatures from 50 K to 800 K, with a step size of 50 K, and pressures of 60-100 GPa. Based on the calculated power factor values and optical parameters, CsNbO<sub>3</sub> proved to be a potential candidate for energy harvesting applications. Pseudopotential ; Caesium ; Niobium ; Perovskite (structure) ; Oxide ; Phase (matter) ; Materials science ; Thermodynamics ; Physical chemistry ; Chemical physics ; Inorganic chemistry ; Chemistry ; Condensed matter physics ; Physics ; Metallurgy ; Crystallography ; Organic chemistry Thermal Expansion and Ionic Conductivity ; Perovskite Materials and Applications ; Ferroelectric and Piezoelectric Materials
Authors: Elizaveta Kozyr | Peter N. Njoroge | Sergei V. Chapek | В. В. Шаповалов | Alina Skorynina | Anna Yu. Pnevskaya | Aleksei N. Bulgakov | А. В. Солдатов | Francesco Pellegrino | Elena Groppo | Silvia Bordiga | Lorenzo Mino | Aram L. Bugaev
Source: Catalysts (article, 2023-02-15)
Field: Materials Science — Materials Chemistry

Operando Laboratory X-ray Absorption Spectroscopy and UV–Vis Study of Pt/TiO2 Photocatalysts during Photodeposition and Hydrogen Evolution Reactions Photocatalytic hydrogen (H2) production is a promising route for alternative energetics. Understanding structure–activity relationships is a crucial step towards the rational design of photocatalysts, which requires the application of operando spectroscopy under relevant working conditions. We performed an operando investigation on a catalytic system during the photodeposition of Pt on TiO2 and photostimulated H2 production, using simultaneous laboratory X-ray absorption spectroscopy (XAS), UV–Vis spectroscopy, and mass spectrometry. XAS showed a progressive increase in Pt fluorescence for Pt deposited on TiO2 for over an hour, which is correlated with the signal of the produced H2. The final Pt/TiO2 catalyst contained Pt(0) particles. The electronic features corresponding to the Pt4+ species in the UV–Vis spectrum of the solution disappear as soon as UV radiation is applied in the presence of formic acid, which acts as a hole scavenger, resulting in the presence of Pt(0) particles in solution. X-ray absorption spectroscopy ; Photochemistry ; Photocatalysis ; Catalysis ; Absorption spectroscopy ; Formic acid ; Spectroscopy ; Chemistry ; Fluorescence spectroscopy ; Hydrogen production ; Absorption (acoustics) ; Materials science ; Fluorescence ; Organic chemistry ; Physics ; Optics Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells