jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wildan Mubaraq | Indah Raya | Herlina Rasyid | Nunuk Hariani Soekamto | Hasnah Natsir | Djabal Nur Basir | Rizal Irfandi | Bulkis Musa | Erna Mayasari | Wanda Wardyanti | Andi Adillah Nur Syafirah | Desy Kartina | Santi Santi
Source: Trends in Sciences (article, 2024-08-05)
Field: Chemistry — Organic Chemistry

Exploration of Antituberculosis Potential of Ni(II) and Zn(II) Serine-Tyrosine Dithiocarbamate Complexes: Synthesis, Characterization, In Silico Profile, and In Vitro Evaluation Tuberculosis (TB) remains a global health challenge, with millions of new cases and deaths reported each year. The emergence of drug resistance and treatment side effects has driven the development of new therapeutic agents, including the use of dithiocarbamate metal complex compounds. This study aims to synthesize and characterize Ni(II) and Zn(II) complexes with serine-tyrosine dithiocarbamate ligands and evaluate their antituberculosis bioactivity. The method in this study involves the synthesis and characterization of Ni(II) and Zn(II) complexes with serine-tyrosine dithiocarbamate, including melting point determination, conductivity measurement, and spectroscopic analyses (UV-Vis, FT-IR, XRD, and SEM-EDS). Furthermore, the bioactivity of the synthesized metal complexes was evaluated using both in silico approaches (Lipinski's rule of 5, ADMET profiling, and molecular docking) and in vitro testing using the Lowenstein-Jensen method. The synthesis and characterization results show that the successfully synthesized metal complexes are solid, non-electrolyte, stable, and have typical characteristics of dithiocarbamate complexes. In silico analysis shows compliance with Lipinski’s rule and most ADMET parameters, indicating potential as oral drug candidates. Molecular docking revealed strong interactions, particularly for the Ni(II)Ser-Tyr Dtc complex with the highest binding score ( 95.0923 kJ/mol), exceeding INH ( 65.8232 kJ/mol). In vitro results confirmed antibacterial activity by the absence of M. tuberculosis H37Rv colony growth. These findings suggest the metal complexes have potential as antituberculosis agents. HIGHLIGHTS Ni(II) and Zn(II) metal complexes with serine-tyrosine dithiocarbamate ligands were successfully synthesized and characterized (UV-Vis, FT-IR, XRD, SEM-EDS). The metal complexes met Lipinski’s rule and most ADMET criteria, with Ni(II)Ser-Tyr Dtc showing the strongest binding to Enoyl-ACP reductase, outperforming isoniazid. In vitro assays confirmed antituberculosis activity, indicated by the absence of tuberculosis H37Rv colony growth. The results highlight the potential of these metal complexes as promising antituberculosis drug candidates. GRAPHICAL ABSTRACT Dithiocarbamate ; In silico ; In vitro ; Metal ; Docking (animal) ; Drug ; Binding site Organometallic Compounds Synthesis and Characterization ; Synthesis and Characterization of Heterocyclic Compounds ; Crystal structures of chemical compounds
Authors: K. Panda | Daniel Potashnikov | Asaf Pesach | Maxime Barbier | Anna Eyal | T. Ouisse | Amit Keren | N. Bachar
Source: arXiv (Cornell University) (preprint, 2024-08-05)
Field: Materials Science — Materials Chemistry

Magnetic Order and Magneto-Elasticity in the Electronic Excitations of Gd-$i$-MAX We report the investigation of electronic collective modes in rare-earth-based magnets (Mo$_{2/3}$RE$_{1/3}$)$_2$AlC (also known as RE-$i$-MAX phases), where RE=Gd, Yb, and Dy, using single crystal samples. A detailed investigation of the Raman spectra of Gd-$i$-MAX samples at low temperatures, with a focus on the phonon behavior in relation to the antiferromagnetic (AFM) phase transition at 26 K is presented. Significant shifts in the central frequencies of several low-frequency phonon modes were observed below 25 K, correlating with the Néel transition. Integrated Raman intensity measurements indicated a reduction in the electronic background below the AFM transition temperature, suggesting the opening of a magnetic gap. Our analysis showed no new phonon modes. Therefore, we do not see any indication of a Brillouin zone folding of phonon mode to the $Γ$-point in our measurement. However, the hardening of all phonon modes at low temperatures points to a strong spin-phonon coupling effect. Using a temperature-dependent model of phonon frequency, we determined the spin-phonon coupling constant $λ$ to be less than 0.1 cm$^{-1}$ for all frequencies, which is of the same order of magnitude as found in other antiferromagnetic materials such as MnF$_{2}$ and FeF$_{2}$ with $T_N=68~K$ and $T_N=78~K$, respectively, but significantly lower than that of $CuO$ with $T_N=213~K$. Condensed matter physics ; Elasticity (physics) ; Magneto ; Order (exchange) ; Physics ; Materials science ; Thermodynamics ; Economics ; Quantum mechanics ; Magnet Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; Nanoplatforms for cancer theranostics
Authors: Umakanta Patra | Faiha Mujeeb | K Abhiram | Jai Israni | Subhabrata Dhar
Source: arXiv (Cornell University) (preprint, 2024-09-12)
Field: Materials Science — Materials Chemistry

Controlled Growth of large area bilayer MoS$_2$ films on SiO$_2$ substrates by chemical vapour deposition technique Bilayer (2L) transition metal dichalcogenides (TMD) have the ability to host interlayer excitons, where electron and hole parts are spatially separated that leads to much longer lifetime as compared to direct excitons. This property can be utilized for the development of exciton-based logic devices, which are supposed to be superior in terms of energy efficiency and optical communication compatibility as compared to their electronic counterparts. However, obtaining uniformly thick bilayer epitaxial films with large area coverage is challenging. Here, we have engineered the flow pattern of the precursors over the substrate surface to obtain large area (mm2) covered strictly bilayer MoS$_2$ films on SiO$_2$ by chemical vapour deposition (CVD) technique without any plasma treatment of the substrate prior to the growth. Bilayer nature of these films is confirmed by Raman, low-frequency Raman, atomic force microscopy (AFM) and photoluminescence (PL) studies. The uniformity of the film has been checked by Raman peak separation and PL intensity map. High resolution transmission electron microscopy (HRTEM) reveals that crystalline and twisted bilayer islands coexist within the layer. Back gated field-effect transistor (FET) structures fabricated on the bilayers show on/off ratio of 10^6 and subthreshold swings (SS) of 2.5 V/Decade. Chemical vapor deposition ; Bilayer ; Materials science ; Deposition (geology) ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Engineering physics ; Chemistry ; Membrane ; Engineering ; Geology 2D Materials and Applications
Authors: Lehan Gao | Jingjing Ma | Bowen Lei | Shenglin Xue | He Sui | Yang Zhang | Yang Ding | Xiaoyu Dai | Yating Xu
Source: Preprints.org (preprint, 2024-06-11)
Field: Materials Science — Materials Chemistry

Study on the High Stability and Catalytic Properties of MOF Materials Represented by UiO-66 / G-C3N4 This study examines the potential of UiO-66 and g-C3N4-based composite catalysts for environmental purification and pesticide degradation. By integrating zirconium-based metal-organic framework UiO-66 with graphitic carbon nitride (g-C3N4), a composite with a Z-type heterojunction structure is created, enhancing photocatalytic pesticide degradation and phosphorus recovery. The optimal composite, UiO-66/g-C3N4(UG6:4), shows high efficiency in degrading organophosphorus pesticides like DDVP under visible light. This catalyst's high surface area and porous nature efficiently adsorb and break down persistent soil pollutants, including DDT and DDVP. Featuring robust stability and effective photocatalytic activity, the UiO-66/g-C3N4 composite holds promise for soil remediation and dealing with organic pollutants. Future research will aim to further refine this material&amp;rsquo;s structure and properties, ensuring its practical application in environmental cleanup. Zirconium ; Composite number ; Graphitic carbon nitride ; Catalysis ; Adsorption ; Environmental remediation ; Photocatalysis ; Pollutant ; Degradation (telecommunications) ; Metal-organic framework ; Materials science ; Chemical engineering ; Porosity ; Heterojunction ; Pesticide degradation ; Environmental chemistry ; Pesticide ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry ; Computer science ; Contamination ; Metallurgy Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: K. G. Guliyev | A. E. Rzayeva | Ainura Aliyeva
Source:  (article, 2024-12-12)
Field: Chemistry — Organic Chemistry

COPOLYMERIZATION OF P-METHYL AND P-OXYMETHYL PHENYLCYCLOPROPYLMETACRYLATES WITH GLYCIDYL METHACRYLATE AND THEIR PROPERTIES Glycidyl methacrylate ; Copolymer ; Methacrylate ; Methyl methacrylate ; Polymer chemistry ; Materials science ; Chemistry ; Polymer ; Composite material Phosphorus compounds and reactions ; Advanced Polymer Synthesis and Characterization ; Organometallic Complex Synthesis and Catalysis
Authors: Tobias Schäfer
Source: arXiv (Cornell University) (preprint, 2024-08-26)
Field: Materials Science — Materials Chemistry

Ground-States for Metals from Converged Coupled Cluster Calculations Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this work, we propose a novel scheme to reach the thermodynamic limit of the total ground-state energy of metals using coupled cluster theory. We demonstrate that the coupling between long-range and short-range contributions to the correlation energy is sufficiently weak, enabling us to restrict long-range contributions to low-energy excitations in a controllable way. Leveraging this insight, we calculate the surface energy of aluminum and platinum (111), providing numerical evidence that coupled cluster theory is well-suited for modeling metallic materials, particularly in surface science. Notably, our results exhibit convergence with respect to finite-size effects, basis-set size, and coupled cluster expansion, yielding excellent agreement with experimental data. This paves the way for more efficient coupled cluster calculations for large systems and a broader utilization of the theory in realistic metallic models of materials. Cluster (spacecraft) ; Coupled cluster ; Ground state ; Chemistry ; Physics ; Atomic physics ; Computer science ; Quantum mechanics ; Computer network ; Molecule X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Geochemistry and Geologic Mapping
Authors: Lulu Chen | Ying-Ying Ye | Rozemarijn D.E. Krösschell | Emiel J. M. Hensen | Ivo A. W. Filot
Source: Catalysis Science & Technology (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Multiscale modelling of CO<sub>2</sub> hydrogenation of TiO<sub>2</sub>-supported Ni<sub>8</sub> clusters: on the influence of anatase and rutile polymorphs The selection of TiO 2 phase, whether anatase or rutile, for supporting small Ni clusters significantly influences the activity and selectivity in CO 2 hydrogenation to methane. Rutile ; Anatase ; Materials science ; Catalysis ; Chemical engineering ; Chemical physics ; Nanotechnology ; Crystallography ; Chemistry ; Photocatalysis ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: X. H. Wu | Z. X. Ren | P. W. Zhao
Source: arXiv (Cornell University) (preprint, 2024-12-30)
Field: Materials Science — Materials Chemistry

Machine learning orbital-free density functional theory: taming quantum shell effects in deformed nuclei Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such systems. Orbital-free density functional theory is, in principle, capable of describing all effects of nuclear systems, as guaranteed by the Hohenberg-Kohn theorem. However, from a microscopic perspective, shell and deformation effects are believed to be intrinsically connected to single-orbital structures, posing a significant challenge for orbital-free approaches. Here, we develop a machine learning approach to the orbital-free density functional theory, which is capable of achieving a high level of accuracy in describing the ground-state properties and potential energy curves for both spherical $^{16}$O and deformed $^{20}$Ne nuclei. This is the inaugural instance where a fully orbital-free energy density functional has succeeded in taming the complex shell effects in deformed nuclei. It demonstrates that the orbital-free energy density functional, which is directly based on the Hohenberg-Kohn theorem, is not only a theoretical concept but also a practical one for nuclear systems. Density functional theory ; Shell (structure) ; Physics ; Quantum ; Quantum mechanics ; Engineering ; Mechanical engineering Machine Learning in Materials Science ; Inorganic Fluorides and Related Compounds
Authors: Jiayun Pang | Ivan Vulić
Source: arXiv (Cornell University) (preprint, 2024-05-17)
Field: Materials Science — Materials Chemistry

Specialising and Analysing Instruction-Tuned and Byte-Level Language Models for Organic Reaction Prediction Transformer-based encoder-decoder models have demonstrated impressive results in chemical reaction prediction tasks. However, these models typically rely on pretraining using tens of millions of unlabelled molecules, which can be time-consuming and GPU-intensive. One of the central questions we aim to answer in this work is: Can FlanT5 and ByT5, the encode-decoder models pretrained solely on language data, be effectively specialised for organic reaction prediction through task-specific fine-tuning? We conduct a systematic empirical study on several key issues of the process, including tokenisation, the impact of (SMILES-oriented) pretraining, fine-tuning sample efficiency, and decoding algorithms at inference. Our key findings indicate that although being pretrained only on language tasks, FlanT5 and ByT5 provide a solid foundation to fine-tune for reaction prediction, and thus become `chemistry domain compatible' in the process. This suggests that GPU-intensive and expensive pretraining on a large dataset of unlabelled molecules may be useful yet not essential to leverage the power of language models for chemistry. All our models achieve comparable Top-1 and Top-5 accuracy although some variation across different models does exist. Notably, tokenisation and vocabulary trimming slightly affect final performance but can speed up training and inference; The most efficient greedy decoding strategy is very competitive while only marginal gains can be achieved from more sophisticated decoding algorithms. In summary, we evaluate FlanT5 and ByT5 across several dimensions and benchmark their impact on organic reaction prediction, which may guide more effective use of these state-of-the-art language models for chemistry-related tasks in the future. Byte ; Computer science ; Programming language Machine Learning in Materials Science ; Topic Modeling
Authors: Yavuz Sürme | Gizem Kahve Yıldırım | Mustafa Uçan | İbrahim Narin
Source: Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi (article, 2024-04-16)
Field: Chemistry — Analytical Chemistry

Rapid preconcentration and determination of Co (II) ions in aqueous medium using ultrasound assisted cloud point extraction method A flame atomic absorption spectrophotometric technique was studied for the preconcentration and determination of of Co2+ ions in trace amounts after ultrasound enhanced enrichment of its 1-(2-pyridylazo)-2-naphthol (PAN) complexes by cloud point extraction. The Co2+ ions were firstly complexed with PAN molecules at pH 4 and the complex transferred to a surfactant (Tergitol NP-7) rich phase with a very small volume under ultrasound waves. The surfactant rich phase was separated and dissolved by 1 mL, 1.0 M HNO3 in ethanol prior to determination of Co2+ concentration by flame atomic absorption spectrophotometry. The optimization steps of ultrasound interaction time, solution pH and surfactant volumes were achieved by response surface methodology (RSM) which is a combination of statistical approaches. Sample volume, PAN concentration and and possible interfering ions were optimized conventionally. The Co2+ ions were extracted only in 150 s at pH 4 quantitatively under optimum conditions (˃95%). The accuracy and validity of developed UA-CPE was granted by employing a certified reference material wastewater UME CRM 1204. The technique was applied to wastewater and natural water with satisfactory results. Cloud point ; Extraction (chemistry) ; Chemistry ; Pulmonary surfactant ; Wastewater ; Aqueous solution ; Certified reference materials ; Chromatography ; Analytical Chemistry (journal) ; Spectrophotometry ; Volume (thermodynamics) ; Aqueous two-phase system ; Atomic absorption spectroscopy ; Absorption (acoustics) ; Detection limit ; Materials science ; Environmental engineering ; Environmental science ; Organic chemistry Analytical chemistry methods development ; Analytical Chemistry and Sensors ; Electrochemical Analysis and Applications
Authors: Ali S. Beden | Hossein Mahdavy-Moghaddam | Samaneh Rasouli Jamnani
Source: Ibn AL- Haitham Journal For Pure and Applied Science (article, 2024-07-20)
Field: Materials Science — Materials Chemistry

Effect of Hydrothermal Temperature on the Structural, Morphological and Optical Properties of Tin Oxide Micro-Flowers In the present study, we intend to evaluate the effect of temperature on the structural, morphological, and optical properties of tin oxide. For this purpose, tin oxide micro-flowers were prepared by the hydrothermal method at two different hydrothermal temperatures of 130 and 150°C. The synthesized samples were investigated and characterized using X-Ray Diffraction (XRD), Field Emission Scanning Electron Microscopy (FESEM), Ultraviolet–Visible Spectroscopy (UV-Vis). The XRD results showed that the synthesized samples have single-phase crystallinity with a rutile structure. The mean crystallite size for synthesized Micro- flowers was calculated by the Debby-Scherrer equation and the values were 21 and 28 nm for 130 and 150°C respectively. The results of FESEM showed the morphology of tin oxide is Micro-flower for both temperatures and increasing the temperature from 130 to 150°C caused the morphology of tin oxide samples to change from Micro-flowers consisting of nanoparticles to Micro-flowers consisting of nanoplates. The optical bandgap was increased, whereas the refractive index decreased by increasing temperature from 130 to 150°C. Hydrothermal circulation ; Tin oxide ; Materials science ; Tin ; Oxide ; Nanotechnology ; Hydrothermal synthesis ; Chemical engineering ; Metallurgy ; Engineering ZnO doping and properties
Authors: Woohyeon Baek | Sambit Das | Shibo Tan | Vikram Gavini | Wenhao Sun
Source: arXiv (Cornell University) (preprint, 2024-04-08)
Field: Materials Science — Materials Chemistry

Quasicrystal bulk and surface energies from density functional theory Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio methods. Here, we perform first-principles calculations on quasicrystal nanoparticles of increasing sizes, from which we can directly extrapolate their bulk and surface energies. Using this technique, we determine with high confidence that the icosahedral quasicrystals ScZn7.33 and YbCd5.7 are ground-state phases--revealing that translational symmetry is not a necessary condition for the T = 0 K stability of inorganic solids. Although we find the ScZn7.33 quasicrystal to be thermodynamically stable, we show on a mixed thermodynamic and kinetic phase diagram that its solidification from the melt is nucleation-limited, which illustrates why even stable materials may be kinetically challenging to grow. Our techniques here broadly open the door to first-principles investigations into the structure-bonding-stability relationships of aperiodic materials. Quasicrystal ; Density functional theory ; Surface (topology) ; Materials science ; Condensed matter physics ; Physics ; Geometry ; Mathematics ; Quantum mechanics Quasicrystal Structures and Properties ; Nanocluster Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Camille Bishop | Thomas Ferron | Marie Fiori | Connor G. Bischak | Eliot Gann | Cherno Jaye | M. D. Ediger | Dean M. DeLongchamp
Source: arXiv (Cornell University) (preprint, 2024-02-11)
Field: Materials Science — Ceramics and Composites

Resonant soft X-ray scattering reveals hierarchical structure in a multi-component vapor-deposited glass Multi-phase vapor-deposited glasses are an important class of materials for organic electronics, particularly organic photovoltaics and thermoelectrics. These blends are frequently regarded as molecular alloys and there have been few studies of their structure at nanometer scales. Here we show that a co-deposited system of TPD and Disperse Orange 37, two small molecule glass-formers, separates into compositionally distinct phases with a domain size and spacing that depends on substrate temperature during deposition. Domains rich in one of the two components become larger and more pure at higher deposition temperatures. We use resonant soft X-ray scattering (RSoXS) complemented with Atomic Force Microscopy (AFM) and photo-induced force microscopy (PiFM) to measure the phase separation, topography, and purity of the deposited films. A forward-simulation approach to RSoXS analysis, the National Institute of Standards and Technology (NIST) RSoXS Simulation Suite (NRSS), is used with models developed from AFM images to evaluate the energy dependence of scattering across multiple length scales and interpret the RSoXS with respect to structure within the films. We find that the RSoXS is sensitive to a hidden length scale of phase separation that is not apparent from the AFM characterization alone. We demonstrate that vacuum scattering, which is often ignored in RSoXS analysis, contributes significantly to the features and energy dependence of the RSoXS pattern, and then illustrate how to properly account for vacuum scattering to analyze films with significant roughness. We then use this analysis framework to understand structure development mechanisms that occur during vapor deposition of a TPD-DO37 co-deposited glass with results that outline paths to tune morphology in multi-component materials. Component (thermodynamics) ; Scattering ; Materials science ; Soft X-rays ; Optics ; Physics ; Thermodynamics ; Laser Glass properties and applications ; Cultural Heritage Materials Analysis ; Pigment Synthesis and Properties