jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: V. Baltz
Source: HAL (Le Centre pour la Communication Scientifique Directe) (preprint, 2023-05-23)
Field: Materials Science — Surfaces, Coatings and Films

The basics of electron transport in spintronics: textbook with lectures, exercises and solutions Here is the ideal book to grasp the basic concepts of spin-dependent electron transport and to develop a deep physical understanding of the subject. A careful selection of key notions provides a concise and effective framework. Learning how to use these notions is successfully supported by ten extended exercises with complete solutions. Common terms and specialist jargon are clearly explained, and the way in which subtleties complicate phenomena, without altering their physical basis, is pedagogically addressed. The rigorous and harmonised system of notation and units adopted throughout the book allows the reader to navigate easily between concepts and to gain a broad view of the subject. Based on a series of lectures given to MSc and PhD students, this book will appeal to a wide range of readers, from students at the graduate level to researchers and engineers Spintronics ; Electron transport chain ; Mathematics education ; Engineering physics ; Engineering ; Physics ; Psychology ; Chemistry ; Condensed matter physics Electron and X-Ray Spectroscopy Techniques ; Electric Power Systems and Control ; Surface and Thin Film Phenomena
Authors: Ramona Woitek | Mary A. McLean | Stephan Ursprung | Oscar M. Rueda | Raquel Manzano García | M. Locke | Lucian Beer | Gabrielle Baxter | Leonardo Rundo | Elena Provenzano | Joshua Kaggie | Andrew D. Patterson | Amy Frary | Johanna Field-Rayner | Vasiliki Papalouka | Justine M. Kane | Arnold Julian Vinoj Benjamin | Andrew B. Gill | Andrew N. Priest | David Y. Lewis | Roslin Russell | Ashley Grimmer | Brian White | Beth Latimer-Bowman | Ilse Patterson | Amy Schiller | Bruno Carmo | Rhys Slough | Titus Lanz | James Wason | Rolf F. Schulte | Suet‐Feung Chin | Martin J. Graves | Fiona J. Gilbert | Jean Abraham | Carlos Caldas | Kevin M. Brindle | Evis Sala | Ferdia A. Gallagher
Source:  (preprint, 2023-04-05)
Field: Chemistry — Spectroscopy

Supplementary Materials from Hyperpolarized Carbon-13 MRI for Early Response Assessment of Neoadjuvant Chemotherapy in Breast Cancer Patients &lt;p&gt;Supplementary Materials (clean)&lt;/p&gt; Breast cancer ; Medicine ; Chemotherapy ; Oncology ; Cancer ; Neoadjuvant therapy ; Internal medicine Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Medical Imaging Techniques and Applications
Authors: Jun Ke | Wen-Can Dong | Shenghua Huang | Yu-Jie Tan | Wen-Hai Tan | Shan-Qing Yang | Cheng-Gang Shao | Jie Luo
Source: arXiv (Cornell University) (preprint, 2023-02-23)
Field: Chemistry — Physical and Theoretical Chemistry

Electrostatic effect due to patch potentials between closely spaced surfaces The spatial variation and temporal variation in surface potential are important error sources in various precision experiments and deserved to be considered carefully. In the former case, the theoretical analysis shows that this effect depends on the surface potentials through their spatial autocorrelation functions. By making some modification to the quasi-local correlation model, we obtain a rigorous formula for the patch force, where the magnitude is proportional to ${\frac{1}{{{a}^{2}}}{{(\frac{a}{w})}^{β(a/w)+2}}}$ with ${a}$ the distance between two parallel plates, ${w}$ the mean patch size, and $β$ the scaling coefficient from ${-2}$ to ${-4}$. A torsion balance experiment is then conducted, and obtain a 0.4 mm effective patch size and 20 mV potential variance. In the latter case, we apply an adatom diffusion model to describe this mechanism and predicts a ${f^{-3/4}}$ frequency dependence above 0.01 ${\rm mHz}$. This prediction meets well with a typical experimental results. Finally, we apply these models to analyze the patch effect for two typical experiments. Our analysis will help to investigate the properties of surface potentials. Acoustics ; Physics ; Materials science Electrostatics and Colloid Interactions ; Electrohydrodynamics and Fluid Dynamics ; Aerosol Filtration and Electrostatic Precipitation
Authors: Zahra Ghasemi | Tiago dos Santos | J.A. Rodríguez-Martínez | Ankit Srivastava
Source:  (preprint, 2023-08-15)
Field: Materials Science — Materials Chemistry

Inertial effect on dynamic hardness and apparent strain-rate sensitivity of ductile materials Indentation is a simple and one of the oldest small-scale test methods for characterizing the mechanical response of materials.Recently, there has been a growing interest in dynamic indentation due to its potential to characterize the mechanical response of small volume of materials at high strain-rates.Herein, we focus on understanding the synergistic effects of materials' inherent strain-rate sensitivity and inertia on the scaling of dynamic hardness with indentation strain-rate.Specifically, we analyze the dynamic indentation response of ductile materials over a wide range of indentation velocities, utilizing both finite element calculations and an analytical cavity expansion model.The materials are assumed to follow isotropic elastic-viscoplastic constitutive relations, with the viscoplastic part described by either an overstress or a simple power-law model.Our results show that below a critical indentation strain-rate, the scaling of dynamic hardness with indentation strain-rate is the same as the viscoplastic constitutive description.Therefore, at these strain-rates, dynamic hardness can effectively characterize a material's strain-rate sensitivity, provided its viscoplastic constitutive description is known beforehand.However, above the critical indentation strain-rate, the dynamic hardness increases rapidly with indentation strain-rate.This phenomenon indicates an apparent strain-rate sensitivity that exceeds the expected response of the viscoplastic constitutive description.Moreover, above the critical indentation strain-rate, the indentation depth acts as a natural length-scale, with higher hardness observed at greater depths due to increased inertial effects.In other words, above the critical indentation strain-rate, dynamic hardness cannot be taken as an intrinsic material property. Strain rate ; Sensitivity (control systems) ; Materials science ; Strain (injury) ; Inertial frame of reference ; Indentation hardness ; Composite material ; Metallurgy ; Structural engineering ; Microstructure ; Physics ; Engineering ; Classical mechanics ; Electronic engineering ; Medicine High-Velocity Impact and Material Behavior ; Force Microscopy Techniques and Applications ; Powder Metallurgy Techniques and Materials
Authors: S. Swathilakshmi | Reshma Devi | Gopalakrishnan Sai Gautam
Source: arXiv (Cornell University) (preprint, 2023-01-02)
Field: Materials Science — Materials Chemistry

Performance of the r$^{2}$SCAN functional in transition metal oxides We assess the accuracy and computational efficiency of the recently developed meta-generalized gradient approximation (metaGGA) functional, the restored regularized strongly constrained and appropriately normed (r$^2$SCAN), in transition metal oxide (TMO) systems and compare its performance against SCAN. Specifically, we benchmark the r$^2$SCAN-calculated oxidation enthalpies, lattice parameters, on-site magnetic moments, and band gaps of binary 3\textit{d} TMOs against the SCAN-calculated and experimental values. Additionally, we evaluate the optimal Hubbard \emph{U} correction required for each transition metal (TM) to improve the accuracy of the r$^2$SCAN functional, based on experimental oxidation enthalpies, and verify the transferability of the \emph{U} values by comparing against experimental properties on other TM-containing oxides. Notably, including the \textit{U}-correction to r$^2$SCAN increases the lattice parameters, on-site magnetic moments and band gaps of TMOs, apart from an improved description of the ground state electronic state in narrow band gap TMOs. The r$^2$SCAN and r$^2$SCAN+\textit{U} calculated oxidation enthalpies follow the qualitative trends of SCAN and SCAN+\emph{U}, with r$^2$SCAN and r$^2$SCAN+\textit{U} predicting marginally larger lattice parameters, smaller magnetic moments, and lower band gaps compared to SCAN and SCAN+\textit{U}, respectively. We observe that the overall computational time (i.e., for all ionic+electronic steps) required for r$^2$SCAN(+\textit{U}) to be lower than SCAN(+\textit{U}). Thus, the r$^2$SCAN(+\textit{U}) framework can offer a reasonably accurate description of the ground state properties of TMOs with better computational efficiency than SCAN(+\textit{U}). Physics ; Transferability ; Lattice (music) ; Transition metal ; Band gap ; Ground state ; Condensed matter physics ; Materials science ; Nuclear magnetic resonance ; Atomic physics ; Chemistry ; Mathematics Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Zhicheng Wu | Xiaoyan Huang | Nanfang Yu | Zongfu Yu
Source: arXiv (Cornell University) (preprint, 2023-04-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse design of dielectric metasurface by spatial coupled mode theory Modeling metasurfaces with high accuracy and efficiency is challenging because they have features smaller than the wavelength but sizes much larger than the wavelength. Full wave simulation is accurate but very slow. Popular design paradigms like locally periodic approximation (LPA) reduce the computational cost by neglecting, partially or fully, near-field interactions between meta-units and treating them in an isolated manner. The coupling between meta units has been fully considered by applying temporal coupled mode theory to model the metasurface. However, this method only works for resonance-based metasurfaces. To model the broadly studied dielectric metasurfaces based on the propagation of guided modes, we propose to model the whole system using spatial coupled mode theory (SCMT) where the dielectric metasurface can be viewed as an array of truncated waveguides. An inverse design routine based on this model is then devised and applied to gain improvements over LPA in several scenarios, such as high numerical aperture lens, multi-wavelength focusing, and suppression of coma aberrations. With its accuracy and efficiency, the proposed framework can be a powerful tool to improve the performance of dielectric metasurface on various tasks. Dielectric ; Coupling (piping) ; Aperture (computer memory) ; Inverse ; Wavelength ; Optics ; Computer science ; Coupled mode theory ; Mode (computer interface) ; Field (mathematics) ; Physics ; Optoelectronics ; Acoustics ; Refractive index ; Materials science ; Mathematics Metamaterials and Metasurfaces Applications ; Millimeter-Wave Propagation and Modeling ; Advanced Antenna and Metasurface Technologies
Authors: Yavuz Ekíncíoğlu | Abdullah Kepçeoğlu
Source: ChemRxiv (preprint, 2023-05-10)
Field: Chemistry — Organic Chemistry

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study This study aimed to investigate the electronic and structural characteristics of m-fluoroaniline (MFA) and m-iodoaniline (MIA). Density functional theory (DFT) and CAM-B3LYP/LanL2DZ methods were employed to determine various properties such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties, and UV-Vis spectral analysis. In addition, the research explored the vertical and adiabatic ionization energy parameters of these molecules by constructing singly charged cation radicals using the same level theory. The obtained results were compared with experimental data from the literature. Mulliken population analysis ; HOMO/LUMO ; Ionization energy ; Density functional theory ; Molecular orbital ; Molecule ; Adiabatic process ; Chemistry ; Computational chemistry ; Electron affinity (data page) ; Ionization ; Physical chemistry ; Atomic physics ; Physics ; Thermodynamics ; Ion ; Organic chemistry Free Radicals and Antioxidants ; Photochemistry and Electron Transfer Studies ; Nonlinear Optical Materials Research
Authors: Praveen Sekar | Shridharshini Kumar | Senthil Kumar Raju
Source: International Journal of Medical Sciences and Pharma Research (article, 2023-03-15)
Field: Chemistry — Organic Chemistry

An Updated Review on Recent Advancements in the Diverse Biological Applications of Medicinally Privileged Scaffold: Chalcone and its derivatives Fused heterocyclic compounds rank among the most significant systems in medicinal chemistry because of their wide-ranging biological effects. Among the various class of compounds, chalcones and their derivatives are found to be one of the important classes in the field of synthetic and pharmaceutical chemistry. These derivatives are mainly synthesized by means of Claisen-Schmidt condensation, Crossed Aldol condensation and Knoevenagel condensation reactions, which provides wider applications in the field of medicine. Due to the broader biological applications like antimicrobial, anticancer, antimalarial, antioxidant, anti-inflammatory, antitubercular, antidiabetic, antileishmanial, anti-vitiligo and neuroprotective properties, these derivatives extended their role in coordination chemistry and also act as intermediates for the synthesis of various organic derivatives containing isoxazole, pyrazole, pyrimidine, naphthalene, indole, polyamine and other moieties as hybrid molecules. The present review discusses the biological applications of various chalcone derivatives. Due to their easiest way of synthesis, nowadays, these types of derivatives were tried for various ailments and by means of implementing various greener chemistry approaches, novel and potent derivatives can be synthesized and applied for various applications. Thus, this review will be helpful for the design of potent chalcone derivatives for numerous applications in the future. Keywords: Chalcones, 1,3-diphenyl-2-propene-1-one, microbial properties, anticancer, antioxidant, neuroprotective and biological applications Chalcone ; Knoevenagel condensation ; Chemistry ; Combinatorial chemistry ; Antifungal ; Pyrazole ; Isoxazole ; Pyrimidine ; Organic chemistry ; Stereochemistry ; Biology Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation
Authors: Mohd Asif | Farrukh Aqil | Amani Salem Almalki | Fatmah Ali Alasmary | Abdul Rahman Khan | Malik Nasibullah
Source: Research Square (preprint, 2023-02-21)
Field: Chemistry — Organic Chemistry

Eco-friendly one-step synthesis of highly functionalized-spirooxindole-pyranopyrazoles and their in-vitro anticancer studies Abstract Herein, the one-step, multi-component reaction (MCR) of a series of spirooxindole-pyranopyrazole derivatives ( 5a-g ), via a Knoevenagel condensation and Michael addition cascade, under mild and green reaction conditions, is reported. The newly synthesized derivatives were screened for in vitro anti-cancer activity against 60 human cancer cell lines at the National Cancer Institute (NCI), USA. We found that compounds 5c , 5d , and 5g showed good activity against the HOP-92 (lung cancer), UO-31 (renal cancer), KM-12, SW-620 (colon cancer), and HS578T (breast cancer) cell lines. Compound 5c showed 43.19% and 21.18% growth inhibition at 10 µM for HOP-92 and UO-31 cell lines, respectively, while compound 5g showed 82.02% growth inhibition for the KM12 cell line at the same concentration. Therefore, the compound 5g could be further derivatized as a futuristic lead molecule for colorectal cancer. Combinatorial chemistry ; In vitro ; Chemistry ; Environmentally friendly ; Biology ; Biochemistry ; Ecology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Rajpal Verma | Gaurav Dhingra | Manpreet Kaur | Deepika Garg | Irshad Mohiuddin | Ashok Kumar Malik
Source: Research Square (preprint, 2023-01-18)
Field: Chemistry — Inorganic Chemistry

Amine-decorated zirconium-based metal-organic framework for ultrafast detection of 2, 4, 6-trinitrophenol in aqueous medium Abstract An amine-decorated zirconium-based metal–organic framework (MOF, coded as UiO-66-NH 2 ) with rod shaped morphology has been solvothermally synthesized using low-cost and easily available 2-aminoterephthalic acid as an organic linker. The crystallinity of the synthesized MOF material has been confirmed by sharp PXRD diffraction pattern. Photoluminescent studies showed that the UiO-66-NH 2 features a strong fluorescent behaviour when dispersed in water, which could be used as a highly selective and sensitive sensor for detection of trace amount of 2,4,6-trinitrophenol (TNP), even in coexistence with other potentially competitive nitroaromatic analytes. High value of Stern-Volmer quenching constant K sv (1.106 x 10 5 M -1 ), photoluminescent quenching efficiency (97.8%) and lower detection limit (0.95 μM/217ng mL -1 ) ascertained extraordinary sensitivity of developed UiO-66-NH 2 for TNP. Density functional theory (DFT) calculations and electrostatic interactions ( i.e. ionic interaction, H-bonding and π-π interaction) indicated that electron and energy transfer processes play a key role in the turn-off quenching response of UiO-66-NH 2 sensor towards TNP. Metal-organic framework ; Crystallinity ; Zirconium ; Quenching (fluorescence) ; Detection limit ; Photoluminescence ; Aqueous solution ; Materials science ; Ionic bonding ; Density functional theory ; Fluorescence ; Supramolecular chemistry ; Physical chemistry ; Inorganic chemistry ; Chemistry ; Crystallography ; Ion ; Organic chemistry ; Computational chemistry ; Crystal structure ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: HUMEERA BASHIR -
Source: International Journal For Multidisciplinary Research (article, 2023-06-08)
Field: Chemistry — Organic Chemistry

An Evulative Study on Different Methods of Multi-component Synthesis on Heterocyclic Compounds Heterocyclic compounds have a significant role in our daily lives. These compounds make up the biggest and most diverse organic compound family. Heterocyclic compounds have one or more hetero atoms in their molecular structure. The number of heterocyclic compounds is growing fast as a result of extensive synthetic research and their usefulness in synthetic chemistry. They might be cyclic or acyclic. Primarily, they are utilized as medications, agrochemicals, and veterinary goods. In addition, they are used as sanitizers, developers, antioxidants, corrosion inhibitors, copolymers, coloring agents, and anticancer medicines. They are utilized as vehicles in the synthesis of other organic molecules. In this article, we discuss the majority of newly synthesized or extracted biologically active heterocyclic compounds, such as antibiotics like penicillin and cephalosporin and alkaloids like vinblastine, morphine, and reserpine. Chemistry ; Combinatorial chemistry ; Heterocyclic compound ; Organic chemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Mok Shue Yee | Magaret Sivapragasam | Maisara Shahrom Raja Shahrom
Source: Pertanika journal of science & technology (article, 2023-10-04)
Field: Materials Science — Biomaterials

Chitosan Dissolution in [BMIM]Cl Ionic Liquid: An Optimisation and Bacterial Ecotoxicity Study Chitosan is formed from chitin deacetylation, but its insolubility remains challenging for industrial applications. An alternative would be employing Ionic Liquids (ILs) as a potential green solvent to dissolve chitosan. Hence, this research aims to study the optimum conditions of chitosan-[BMIM]Cl dissolution using Response Surface Methodology (RSM) and evaluate the ecotoxicity of chitosan-[BMIM]Cl mixture against Gram-positive and Gram-negative bacteria. Chitosan was obtained from heterogenous N-deacetylation of chitin using 50% sodium hydroxide solution at 100°C for 2.5 h. Chitosan dissolution in [BMIM]Cl was optimised using Central Composite Design (CCD) via RSM based on three independent factors: temperature, initial chitosan loading and dissolution time. Ecotoxicity of chitosan-[BMIM]Cl was evaluated using broth microdilution test against Escherichia coli and Staphylococcus aureus. Chitosan with a degree of deacetylation (DD) of 83.42% was obtained after three successive alkali treatments. Fourier Transform Infrared Spectroscopy (FTIR) revealed the presence of free hydroxyl groups, additional amino groups, and reduced C=O and C-H stretch intensity, indicating successful chitin deacetylation. The regression model for chitosan dissolution in [BMIM]Cl was significant (p &lt; 0.05) with a non-significant lack of fit (p &gt; 0.05). The optimised conditions to dissolve chitosan in [BMIM]Cl was 130°C, 1 wt. % and 72 h with a mean relative error of 1.78% and RMSE of 5.0496 wt. %. The toxicity of 10 wt. % chitosan-[BMIM]Cl mixture was “relatively harmless” (EC50 &gt; 1000 mg/L) with an EC50 value of 3.1 wt. % for Escherichia coli and 3.2 wt. % for Staphylococcus aureus. Chitosan ; Chitin ; Ionic liquid ; Dissolution ; Nuclear chemistry ; Response surface methodology ; Sodium hydroxide ; Chemistry ; Fourier transform infrared spectroscopy ; Solvent ; Lysozyme ; Ecotoxicity ; Chromatography ; Organic chemistry ; Chemical engineering ; Biochemistry Nanocomposite Films for Food Packaging ; Ionic liquids properties and applications
Authors: Kunal Raut | Sachin N. Kothawade | Vishal Pande | Vaibhav Wagh | Sandesh S. Bole | Rajashri B. Sumbe
Source: International Journal of Pharmaceutical Sciences and Drug Research (article, 2023-11-30)
Field: Chemistry — Organic Chemistry

In-silico Design of Potent Anti-Tubercular Agents Containing Isatinylthiosemicarbazone Pharmacophore A recent study reveals that Isatinylthiosemicarbazone analogues inhibit mycobacterial growth by inhibiting the Isocitrate Lyase (ICL). Hence Two-dimensional (2D), Three-dimensional (3D), and Group QSAR (GQSAR) studies were performed to reduce the amount of pharmacophore needed to make effective ICL inhibitors. New Chemical Entities (NCEs) were created based on the findings of all QSAR studies. It was discovered that QSAR models produced noticeably positive statistical findings. i.e. (r2 &gt; 0.7), cross-validation (q2 &gt; 0.6), and external validation (pred_r2 &gt; 0.6), indicating high predictability of all models. Utilizing molecular docking studies, the binding affinities of designed NCEs were investigated for the ICL enzyme (PDB code: 1F8M). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of designed NCEs were expected to have a pharmacokinetic profile similar to their drug. Overall, it is important to state that the methodology used for pharmacophore optimization using 2D, 3D, G-QSAR, and Molecular Docking ADMET research works was discovered to be extremely accurate. Pharmacophore ; Quantitative structure–activity relationship ; In silico ; Protein Data Bank (RCSB PDB) ; Chemistry ; Docking (animal) ; Stereochemistry ; ADME ; Computational biology ; Binding affinities ; Biochemistry ; Biology ; In vitro Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Computational Drug Discovery Methods