jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Junya Adachi | Haruka Oda | Toshiaki Fukushima | Beni Lestari | Hiroshi Kimurâ | Hiroka Sugai | Kentaro Shiraki | Kohei Sato | Kazushi Kinbara
Source: ChemRxiv (preprint, 2022-09-08)
Field: Materials Science — Materials Chemistry

Dense and Acidic Organelle-Targeted Visualization in Living Cells using a Viscosity-Responsive Fluorescent Probe Independent of the Twisted Intramolecular Charge Transfer Process Cell-imaging methods with functional fluorescent probes are an indispensable technique to evaluate physical parameters in cellular microenvironments. In particular, molecular rotors, which take advantage of the twisted intramolecular charge transfer (TICT) process, have helped evaluate microviscosity. However, the involvement of charge-separated species in the fluorescence process potentially limits the quantitative evaluation of viscosity. Herein we developed viscosity-responsive fluorescent probes for cell imaging that are not dependent on the TICT process. We synthesized AnP2-H and AnP2-OEG, both of which contain 9,10-di(piperazinyl)anthracene, based on 9,10-bis(N,N-dialkylamino)anthracene that is an aggregation-induced emission luminogen (AIEgen). AnP2-H and AnP2-OEG exhibited enhanced fluorescence as the viscosity increased, with sensitivities comparable to those of conventional molecular rotors. In living cell systems, AnP2-OEG showed low cytotoxicity and, reflecting its viscosity-responsive property, allowed specific visualization of dense and acidic organelles such as lysosomes, secretory granules and melanosomes under washout-free conditions. These results provide a new direction for developing functional fluorescent probes targeting dense organelles. Intramolecular force ; Fluorescence ; Microviscosity ; Organelle ; Biophysics ; Chemistry ; Viscosity ; Anthracene ; Living cell ; Photochemistry ; Materials science ; Biochemistry ; Cell biology ; Stereochemistry ; Membrane ; Biology Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Photochromic and Fluorescence Chemistry
Authors: Shaozhen Ding | Xiaoqin Jiang | Chao Meng | Lixia Sun | Zhengquan Wang | Hongbin Yang | Guowen Shen | Ning Xia
Source: Scientia Sinica Chimica (article, 2022-07-19)
Field: Materials Science — Materials Chemistry

Application of artificial intelligence and big data technology in synthesis planning <p indent="0mm">With the development of cheminformatics and artifitial intelligence (AI) technologies, several computer aided synthesis planning (CASP) techniques have emerged. In early years, CASP were mainly expert systems that relied on human-defined rules. Recently, data-driven AI models have been employed in retrosynthese analysis, and a few CASP tools have already been applied in the routine work of sythesis experiments. This review has three components, the cheminfomatics technologies that can represent and store chemical information, single-step retrosynthesis models and the related algorithms, and multi-step strategies for synthesis planning. Finally, the more mature retrosynthesis design platform and model evaluation method are introduced. With this, we can systematically understand retrosynthesis models and the challenges to be solved. CASP ; Retrosynthetic analysis ; Computer science ; Expert system ; Cheminformatics ; Artificial intelligence ; Software engineering ; Data science ; Machine learning ; Protein structure prediction Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Process Optimization and Integration
Authors: Giacomo Mari | Lucia De Crescentini | Gianfranco Favi | Fabio Mantellini | Stefania Santeusanio
Source: European Journal of Organic Chemistry (article, 2022-09-26)
Field: Chemistry — Organic Chemistry

Tailored Aza‐Michael Addition as Key Step in the Synthesis of 1<i>H</i>‐imidazo[5,1‐<i>c</i>][1,4]oxazine Scaffolds Abstract A novel protocol for the efficient synthesis of 1 H ‐imidazo[5,1‐ c ][1,4]oxazines has been developed. Aza‐Michael addition of selected primary amines to 1,2‐diaza‐1,3‐dienes (DDs) combined with isothiocyanates or isocyanates in sequential 3‐CR process, affords 2‐thiohydantoins and hydantoins with suitably positioned functional groups to be used for chemoselective acid‐promoted ring‐fused formation. Chemistry ; Michael reaction ; Oxazines ; Combinatorial chemistry ; Ring (chemistry) ; Stereochemistry ; Organic chemistry ; Catalysis Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis of heterocyclic compounds
Authors: Qu Meijiao | Mengqi Li | Zhichao Wen | Weifeng He
Source: Metals (article, 2022-06-25)
Field: Materials Science — Materials Chemistry

Data-Driven Construction Method of Material Mechanical Behavior Model To obtain the mechanical behavior response of the material under loading, a data-driven construction method of material mechanical behavior model is proposed, which is universal for predicting the mechanical behavior of any material under different loads. Based on the framework of artificial intelligence and finite element simulation, the method uses Python script to drive an Abaqus loop calculation to obtain data sets and performs artificial intelligence training on data sets to realize model construction. In this paper, taking the quasi-static tension of 9310 steel as an example, a material mechanical behavior model is constructed, and the accuracy of the prediction model is verified based on the experimental data. The results show that the simulation results are in good agreement with the experimental data. The error between the simulation results and the experimental results is within 2%, indicating that the model constructed by this method can effectively predict the mechanical properties of materials. Python (programming language) ; Computer science ; Experimental data ; Finite element method ; Structural engineering ; Engineering ; Mathematics Material Properties and Failure Mechanisms ; Advanced machining processes and optimization ; Metallurgy and Material Forming
Authors: Michihiro Okuyama | Yukihito Nakazawa | Kimito Funatsu
Source: Science and Technology of Advanced Materials Methods (article, 2022-04-08)
Field: Materials Science — Materials Chemistry

A data-driven scheme to search for alternative composite materials Here, we propose an interaction analysis method, which quantitatively evaluates the interactions among constituent materials in composites that consist of matrix (e.g. resin), fillers, and additives (e.g. fiber-reinforced plastics). Using this method, we developed a data-driven scheme that is capable of identifying alternative constituent materials. The scheme enabled the search for new composites with the same performance as the original composite. The proposed scheme was also found useful for composites with complex interactions, where the features of constituent materials (e.g. the addition ratio) exhibited linear and exponential relationships with the performance. To demonstrate the utility of the proposed scheme, we searched for alternative constituent materials, which are involved in the interaction with the largest contribution to the performance (i.e. bending modulus). The bending moduli of the resulting composites were comparable to the original composite, thereby verifying the utility of the proposed scheme. Scheme (mathematics) ; Composite number ; Composite material ; Bending ; Materials science ; Moduli ; Matrix (chemical analysis) ; Computer science ; Classification scheme ; Algorithm ; Mathematics ; Mathematical analysis ; Physics ; Information retrieval Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Design Education and Practice
Authors: Seong‐Hoon Jang | Yoshitaka Tateyama | Randy Jalem
Source: Advanced Functional Materials (article, 2022-12-01)
Field: Materials Science — Materials Chemistry

High‐Throughput Data‐Driven Prediction of Stable High‐Performance Na‐Ion Sulfide Solid Electrolytes Materials science ; Throughput ; Sulfide ; Electrolyte ; Ion ; Fast ion conductor ; Chemical engineering ; Nanotechnology ; Metallurgy ; Electrode ; Physical chemistry ; Computer science ; Organic chemistry Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Advanced Battery Technologies Research
Authors: Alexander S. Novikov
Source: Crystals (article, 2022-01-24)
Field: Chemistry — Physical and Theoretical Chemistry

Theoretical Investigation on Non-Covalent Interactions This editorial is dedicated to announcing the Special Issue “Theoretical investigation on non-covalent interactions” of Crystals. The Special Issue covers the most recent progress in the rapidly growing fields of data science, artificial intelligence, and quantum and computational chemistry in topics relevant to the problem of theoretical investigation on non-covalent interactions (including, but not limited to, hydrogen, halogen, chalcogen, pnictogen, tetrel, and semi-coordination bonds; agosic and anagosic interactions; stacking, anion-/cation–π interactions; metallophilic interactions, etc.). The main successes of my colleagues and I in the field of fundamental theoretical studies of non-covalent interactions in various chemical compounds over the past year are briefly highlighted. Covalent bond ; Pnictogen ; Non-covalent interactions ; Stacking ; Chalcogen ; Halogen bond ; Field (mathematics) ; Hydrogen bond ; Chemistry ; Computational chemistry ; Chemical physics ; Nanotechnology ; Materials science ; Physics ; Crystallography ; Quantum mechanics ; Molecule ; Organic chemistry ; Mathematics Crystallography and molecular interactions ; Chemical Thermodynamics and Molecular Structure ; Various Chemistry Research Topics
Authors: Pravin Shende | Bernice Rodrigues | Sharayu Govardhane
Source: Current Pharmaceutical Design (review, 2022-03-02)
Field: Materials Science — Materials Chemistry

Diversified Applications of Self-assembled Nanocluster Delivery Systems- A State-ofthe-art Review Green synthesis of nanoclusters, nanocluster-based biosensors, and artificial intelligence are future concepts in the manufacturing and prevention of toxicity in humans. Nanoclusters ; Nanotechnology ; Drug delivery ; Nanocapsules ; Targeted drug delivery ; Materials science ; Self-assembly ; Nanostructure ; Chemistry ; Nanoparticle Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques
Authors: Ronald Soong | Katelyn Downey | Arvin Moser | Pablo Monje | Amy Jenne | Rajshree Ghosh Biswas | Monica Bastawrous | Rudraksha Majumdar | Daniel H. Lysak | Antonio Adamo | Benjamin Goerling | Venita Decker | Falko Busse | Santiago Dominguez | Effiette L. O. Sauer | Svetlana Mikhaylichenko | Vivienne N. Luk | André J. Simpson
Source: Journal of Chemical Education (article, 2022-10-04)
Field: Chemistry — Physical and Theoretical Chemistry

A CASE (Computer-Assisted Structure Elucidation) for Bench-Top NMR Systems in the Undergraduate Laboratory for De Novo Structure Determination: How Well Can We Do? The recent popularity of benchtop (BT) NMR systems has prompted its applications in undergraduate laboratories around the world. Owing to their low maintenance cost, due to the lack of a superconducting magnetic core, and simple operation, these BT NMR systems can fulfill many of the learning objectives outlined in the undergraduate organic chemistry curricula. With a variety of BT NMR systems currently available (e.g., 43, 60, 80, and 100 MHz), it can be overwhelming for instructors to determine which system is appropriate for their needs. When used as a structure elucidation tool, the focus is often placed solely on solving chemical structures, prompting the eventual question of the magnetic field strength requirements for de novo structure elucidation. To answer this question, two artificial intelligence (AI) software packages, namely Structural Elucidator (v.2020.1.2) from ACD/Laboratories and Mnova Structure Elucidation (v 14.2.3) from Mestrelab Research, were used. These software provide an unbiased, yet separate, metric to gauge the effect of magnetic field strength on the accuracy of the determined structures. For comparison purposes, results from these two BT magnetic field strengths will be compared to those obtained from a high field NMR (500 MHz) spectrometer, providing a complete overview of the advances, as well as limitations in current BT systems for undergraduate education. In addition, the spectral data presented in this work can be used as a practical example in class to illustrate the effect of spectral resolution on the accuracy of determined structures, which is fundamental to understanding structure elucidation within organic chemistry. Field (mathematics) ; Software ; Variety (cybernetics) ; Computer science ; Curriculum ; Class (philosophy) ; Spectrometer ; Nanotechnology ; Materials science ; Physics ; Artificial intelligence ; Mathematics Various Chemistry Research Topics ; Analytical Chemistry and Chromatography ; Molecular spectroscopy and chirality
Authors: Xingrong Liu | Wei Wu | Chao Liu | Yi Wang | Yichen Wang | Qiming Chen | Sufei Cui
Source: ACS Applied Nano Materials (article, 2022-06-08)
Field: Materials Science — Materials Chemistry

Multiwalled Expanded Graphite Coated with Nanometer-Thick Silica Layers for Thermal Management Thermal management materials utilized in electronic devices are vital components of both future electronics such as flexible electronics and technologies including artificial intelligence. In this work, nanosilica-coated multiwalled expanded graphite (EG-SiO2) is synthesized via a solgel method and subsequently incorporated into the VMQ matrix. The less stiff nanosilica intermediate shell on the EG alleviates the modulus mismatch between the EG and VMQ and improves their interaction. Consequently, the thermal conductivity of the EG-SiO2-VMQ composites is increased by 394% (0.89 Wm–1 K–1) and 705% (1.45 Wm–1 K–1) compared to pure VMQ (0.18 Wm–1 K–1) at low filler loadings of 5 and 10 wt%, respectively. In addition, the composites have intermediate insulation properties (1012 Ω·cm). This is because the SiO2 nanolayer on the EG surface can inhibit electron transfer in the composites and act as an interception point for the conductive path. This work demonstrates that EG-SiO2-VMQ has enormous potential for use in fabricating polymer composites with high thermal conductivity and outstanding insolation capability, which can be utilized in aerospace, telecommunications, and mobile electronic devices. Materials science ; Thermal conductivity ; Composite material ; Graphite ; Electronics ; Electrical conductor ; Electrical engineering Thermal properties of materials ; Graphene research and applications ; Advanced Battery Materials and Technologies
Authors: Xiaoxiao Dong | Xu Yan | Haibin Qu
Source: Process Biochemistry (article, 2022-04-04)
Field: Chemistry — Analytical Chemistry

Advanced process control for salvianolic acid A conversion reaction based on data-driven and mechanism-driven model Process analytical technology ; Process (computing) ; Reaction mechanism ; Reaction rate ; Computer science ; Process engineering ; Biological system ; Process control ; Chemistry ; Work in process ; Catalysis ; Engineering Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Traditional Chinese Medicine Analysis
Authors: Olivier Brass | P. Claudy | Emmanuel Grenier
Source: International Journal of Pharmaceutics (article, 2022-02-24)
Field: Materials Science — Materials Chemistry

Reliable stability prediction to manage research or marketed vaccines and pharmaceutical products. “Avoid any doubt for the end-user of vaccine compliance at time of administration” Stability (learning theory) ; Cold chain ; Computer science ; Quality (philosophy) ; Risk analysis (engineering) ; Product (mathematics) ; Biochemical engineering ; Reliability engineering ; Operations research ; Engineering ; Machine learning ; Medicine ; Mathematics ; Mechanical engineering Crystallization and Solubility Studies ; Computational Drug Discovery Methods ; Thermal and Kinetic Analysis
Authors: Sabbir Hossain | Newton Neogi | Kristi Priya Choudhury
Source: Proceedings of International Exchange and Innovation Conference on Engineering & Sciences (IEICES) (article, 2022-10-20)
Field: Chemistry — Inorganic Chemistry

Advances with Metal Organic Framework based nanomaterials in 4th industrial revolution are expected to become a major player in different industrial sector as a result of biological performance, photocatalysis, adsorption and absorption behavior, capacitance, improved anodic performance in energy storage. In biomedical industries, MOFs utilize antimicrobial characteristics and biosensing, bioimaging, therapeutic, drug delivery capabilities. MOF can be used as a food safety and food packaging agent since they prevent microbes. By photocatalysis MOF can contribute to wastewater treatment. MOFs adsorption and absorption characteristics can remediate groundwater. Improved capacitance and anodic behavior of MOF will contribute to energy storage device improvement. MOFs are also capable of separating gases from mixtures. Thus, MOF will play vital role in biomedical, food, water-treatment industry, oil-gas industry, and energy storage industry. Energy, environment, biomedical applications make MOF important in 4 th industrial revolution. This study will focus on special properties along with different industrial application and show the effectiveness of MOF in 4 th industrial application. Industrial Revolution ; Nanomaterials ; Nanotechnology ; Materials science ; Political science Metal-Organic Frameworks: Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Covalent Organic Framework Applications
Authors: Claire M. Dopp | Riddhi R. Golwankar | Shaun Kelsey | Alexander Erickson | Justin T. Douglas | James D. Blakemore
Source: ChemRxiv (preprint, 2022-11-24)
Field: Chemistry — Inorganic Chemistry

Vanadyl as a Spectroscopic Probe of Tunable Ligand Donor Strength in Bimetallic Complexes Incorporation of secondary metal ions into heterobimetallic complexes has emerged as an attractive strategy for rational tuning of compounds’ properties and reactivity, but direct solution-phase spectroscopic interrogation of tuning effects has received less attention than it deserves. Here, we report assembly and study of a series of heterobimetallic complexes containing the vanadyl ion, [VO]2+, paired with mono-valent cations (Cs+, Rb+, K+, Na+, and Li+) or a di-valent cation (Ca2+). These complexes, which can be isolated in pure form or generated in situ from a common monometallic vanadyl-containing precursor, enable experimental spectroscopic quantification of the influence of the incorporated cations on the properties of the vanadyl moiety. The data reveal systematic shifts in the V–O stretching frequency and isotropic hyperfine coupling constant for the vanadium center in the complexes. These shifts can be interpreted as charge density effects parametrized through the Lewis acidities of the cations, suggesting broad potential for the vanadyl ion to serve as a spectroscopic probe in multimetallic species. Bimetallic strip ; Chemistry ; Vanadium ; Moiety ; Reactivity (psychology) ; Ion ; Hyperfine coupling ; Ligand (biochemistry) ; Metal ; Inorganic chemistry ; Crystallography ; Stereochemistry ; Radical ; Organic chemistry Vanadium and Halogenation Chemistry ; Metal complexes synthesis and properties ; Oxidative Organic Chemistry Reactions
Authors: P. D. Hatton | Danny Pérez | Blas P. Uberuaga
Source: Acta Materialia (article, 2022-06-03)
Field: Materials Science — Materials Chemistry

Be surface structures on W(110) and W(211): A DFT study Divertor ; Tungsten ; Materials science ; Beryllium ; Density functional theory ; Plasma ; Fusion ; Hexagonal crystal system ; Monolayer ; Nanotechnology ; Crystallography ; Metallurgy ; Tokamak ; Computational chemistry ; Nuclear physics ; Chemistry Fusion materials and technologies ; Nuclear Materials and Properties ; Nuclear reactor physics and engineering
Authors: Farikha Maharani | Indah Hartati | Vita Paramita
Source: Research In Chemical Engineering (RiCE) (article, 2022-12-29)
Field: Chemistry — Organic Chemistry

Review on Tannic Acid: Potensial Sources, Isolation Methods, Aplication and Bibliometric Analysis Tannic acid is the simplest form of astringent hydrolysable tannin in which naturally occurring in practically all aerial plant tissues and regarded as the most famous tanning material. Tannic acid having various types of pharmacological activities including anti-viral, anti-cancer, anti-oxidant, anti-microbial, anti-helminthic, anti- haemorrhoids, and anti-diarrhea. Tannic acid can be isolated from various parts of herbaceous and woody plants via different methods such as maceration, soxhletation, micro-channeling and solvent distillation. Tannic acid also found other prospective use in numerous fields such as in textile, leather, corrosion prevention and in rubber based epoxy resin. Bibliometric analysis shows research on tannic acid application trend is move towards the application of tannic in hydrogel formulations and incorporation. Tannic acid ; Tannin ; Astringent ; Chemistry ; Protocatechuic acid ; Traditional medicine ; Biochemistry ; Organic chemistry ; Food science ; Antioxidant ; Medicine Plant-Derived Bioactive Compounds ; Tannin, Tannase and Anticancer Activities ; Nuts composition and effects
Authors: Aayan Banerjee
Source: Chemie Ingenieur Technik (article, 2022-03-18)
Field: Materials Science — Materials Chemistry

Integrated Multiscale Modeling of Solid Oxide Electrodes, Cells, Stacks, and Systems Abstract An integrated multiscale multiphysics framework to model solid oxide electrochemical cell systems is discussed. The framework directly couples electrode, single cell, stack, and system models using a hierarchical approach with minimal loss of information across the scales. The success of the model framework in better understanding solid oxide cells at the microscale and the industrial scale showcases it as a powerful tool for the rational design and upscaling of novel lab‐scale materials and devices for next‐generation chemical and electrochemical technologies. Multiphysics ; Microscale chemistry ; Stack (abstract data type) ; Oxide ; Materials science ; Multiscale modeling ; Solid oxide fuel cell ; Nanotechnology ; Scale (ratio) ; Computer science ; Electrode ; Process engineering ; Systems engineering ; Engineering ; Chemistry ; Finite element method Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Chemical Looping and Thermochemical Processes
Authors: Erna K. Delczeg‐Czirjak | Olle Eriksson | A. V. Ruban
Source: Scripta Materialia (article, 2022-12-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The effect of longitudinal spin-fluctuations on high temperature properties of Co3Mn2Ge It is demonstrated that thermally induced longitudinal spin fluctuations (LSF) play an important role in itinerant Co3Mn2Ge at an elevated temperature. The effect of LSF is taken into account during ab initio calculations via a simple model for the corresponding entropy contribution. We show that the magnetic entropy leads to the appearance of a medium size local moment on Co atoms. As a consequence, this leads to a renormalization of the magnetic exchange interactions with a quite substantial impact upon the calculated Curie temperature. Taking LSF into account, the calculated Curie temperature can be brought to be in good agreement with the experimental value. Condensed matter physics ; Curie temperature ; Materials science ; Magnetic moment ; Ab initio ; Entropy (arrow of time) ; Thermodynamics ; Physics ; Ferromagnetism ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices