jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Matthias Gehringer | Felix Pape | Marı́a Méndez | Philipp Barbie | Andrea Unzue Lopez | Julien Lefranc | Franca‐Maria Klingler | Gerhard Heßler | Thierry Langer | Eleonora Diamanti | Matthias Schiedel
Source: ChemMedChem (article, 2023-07-24)
Field: Chemistry — Organic Chemistry

Back in Person: Frontiers in Medicinal Chemistry 2023 Abstract The Frontiers in Medicinal Chemistry (FiMC) is the largest international Medicinal Chemistry conference in the German speaking area and took place from April 3 rd to 5 th 2023 in Vienna (Austria). Fortunately, after being cancelled in 2020 and two years (2021–2022) of entirely virtual meetings, due to the COVID‐19 pandemic, the FiMC could be held in a face‐to‐face format again. Organized by the Division of Medicinal Chemistry of the German Chemical Society (GDCh), the Division of Pharmaceutical and Medicinal Chemistry of the German Pharmaceutical Society (DPhG), together with the Division of Medicinal Chemistry of the Austrian Chemical Society (GÖCH), the Austrian Pharmaceutical Society (ÖPhG), and a local organization committee from the University of Vienna headed by Thierry Langer, the meeting brought together 260 participants from 21 countries. The program included 38 lectures by leading scientists from industry and academia as well as early career investigators. Moreover, 102 posters were presented in two highly interactive poster sessions. German ; Library science ; Coronavirus disease 2019 (COVID-19) ; Chemistry ; Chemist ; Political science ; Medicine ; Computer science ; Geography ; Archaeology ; Organic chemistry ; Internal medicine Click Chemistry and Applications ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Daniel J. Hutton | Florian Göltl
Source: ChemRxiv (preprint, 2023-05-28)
Field: Chemistry — Inorganic Chemistry

Free and Internal Energies for the Adsorption of Short Alkanes into the Zeolite SSZ-13 from Ab Initio Molecular Dynamics Simulations Electronic structure calculations have become a valuable tool in understanding chemical reactions of hydrocarbons in zeolite pores. However, commonly applied approaches to calculate free energies based on static electronic structure calculations significantly overestimate the entropic penalty for molecular adsorption into zeolite pores. Here, we use ab initio molecular dynamics (AIMD) simulations to model the adsorption of methane, ethane, and propane to purely siliceous and protonated SSZ-13. In our analyses we focus on the internal and Helmholtz free energies of adsorption of each molecule and compare our results to various approaches for the calculation of free energies based on static calculations. We find that only an approach that retains two thirds of the translational entropy of the adsorbate upon adsorption compares favorably with AIMD simulations. However, comparison to experimental measurements of Gibbs free energies of adsorption reported in the literature implies that we might not have captured the full complexity of alkane adsorption in our model. We expect that results in this work will help to develop a better understanding of alkane adsorption in zeolites, and that the provided data will serve as a benchmark for free energy calculations of alkane adsorption in zeolites in the future. Adsorption ; Alkane ; Chemistry ; Ab initio ; Zeolite ; Thermodynamics ; Helmholtz free energy ; Molecular dynamics ; Molecule ; Computational chemistry ; Gibbs free energy ; Physical chemistry ; Chemical physics ; Hydrocarbon ; Physics ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Phase Equilibria and Thermodynamics ; Spectroscopy and Quantum Chemical Studies
Authors: M. A. Merkulova | Nadezhda Osipova | Antonida V. Kalistratova | Yu. V. Ermolenko | Svetlana Gelperina
Source: Коллоидный журнал (article, 2023-09-01)
Field: Materials Science — Biomaterials

Etoposide-Loaded Colloidal Delivery Systems Based on Biodegradable Polymeric Carriers The review is focused on the etoposide delivery systems based on colloidal carriers, i.e., nanoparticles and micelles made of synthetic and natural polymers. Etoposide, a topoisomerase II inhibitor, occupies an important place in the chemotherapy of a number of tumors; however, its use is often limited due to severe side effects. The application of colloidal delivery systems makes it possible to change the pharmacokinetic parameters of etoposide and increase its accumulation in tumors leading to an increase in the antitumor effect. Of particular interest are stimuli-sensitive systems that respond to specific conditions in the tumor microenvironment, which can significantly increase the selectivity of the drug. Delivery system ; Etoposide ; Colloid ; Materials science ; Nanotechnology ; Chemical engineering ; Biomedical engineering ; Medicine ; Engineering ; Surgery ; Chemotherapy Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; biodegradable polymer synthesis and properties
Authors: Ansar Mahmood | Samreen Zahra | Rashid Mahmood | Asma Sheikh
Source: European Journal of Chemistry (article, 2023-12-31)
Field: Materials Science — Materials Chemistry

Synthesis of calcium propionate from indigenous limestone from Swat area in Pakistan In this study, native limestone from the Swat area of Pakistan was used for the synthesis of calcium propionate. The powdered limestone was allowed to react with propionic acid and the effect of the synthesis parameters, that is, the particle size (50, 100, 150, and 200 mesh), propionic acid (10, 15, and 30 %), solid-liquid ratio (0.1:10, 0.12:1, 0.14:1, and 0.16:1), reaction time (1, 1.5, 2, and 2.5 hours) and the temperature (60, 80, 90, and 100 °C) on the percentage yield and purity of calcium propionate was studied. The results showed that the optimum synthesis parameters were 200 mesh particle size, 15% propionic acid concentration, 0.14:1 solid-liquid ratio, 2.5 hours reaction time, and 80 °C temperature. The product obtained under optimal conditions was characterized by infrared spectroscopy, thermogravimetry, and scanning electron microscopy. The results revealed that a product having ≥ 99.8% purity with 85% yield can be obtained by this process. Chemistry ; Propionate ; Thermogravimetry ; Yield (engineering) ; Particle size ; Nuclear chemistry ; Calcium ; Scanning electron microscope ; Organic chemistry ; Inorganic chemistry ; Metallurgy ; Materials science Crystallization and Solubility Studies ; Chemical and Physical Properties in Aqueous Solutions ; Metal Extraction and Bioleaching
Authors: Deniz Uzunoğlu
Source: Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2023-12-25)
Field: Materials Science — Materials Chemistry

Green Synthesis and Characterization of Silver Nanoparticles (AgNPs) and L-cysteine-capped AgNPs with Foeniculum vulgare seed extract for Colorimetric Hg2+ Detection In this study, silver nanoparticles (AgNPs) and L-cysteine-capped AgNPs were synthesized separately using Foeniculum vulgare seed extract as the reducing agent and L-cysteine as the capping agent, which were characterized by ultraviolet–visible spectrophotometer (UV–vis), Fourier Transform Infrared spectrophotometer (FT-IR), X-ray diffractometer (XRD), and transmission electron microscopy (TEM). The utilization of the synthesized nanomaterials as colorimetric sensors for the detection of Hg2+ ions was also investigated. In this context, it was determined that L-cysteine-capped AgNPs exhibited better performance in the colorimetric Hg2+ detection in regards to sensitivity, selectivity, and applicability in real samples. It was observed that the colorimetric detection method was based on the disappearance of the brown color of the nanomaterial-contained colloidal solution and thus the decrease in the LSPR peak intensity. The method of the colorimetric Hg2+ detection with L-cysteine-capped AgNPs showed the good regression coefficient with the minimum detection limit of 0.36 μM in the linear Hg2+ concentration range of 1.0-10 μM, which indicated the competitive results compared to the latest reported colorimetric sensors in the literature. According to the obtained results, it has been concluded that the studied method enables to detection of Hg2+ ions colorimetrically via L-cysteine-capped AgNPs in a sensitive, selective, applicable in real samples, cheap, and easy way. Detection limit ; Silver nanoparticle ; Chemistry ; Nuclear chemistry ; Diffractometer ; Nanomaterials ; Context (archaeology) ; Fourier transform infrared spectroscopy ; Nanoparticle ; Materials science ; Chromatography ; Nanotechnology ; Chemical engineering ; Organic chemistry Advanced Nanomaterials in Catalysis ; Electrochemical Analysis and Applications ; Molecular Sensors and Ion Detection
Authors: Hsuan Ming Yu | Shivam Sharma | Shivang Agarwal | Olivia Liebman | Amartya Banerjee
Source: arXiv (Cornell University) (preprint, 2023-01-24)
Field: Materials Science — Materials Chemistry

Carbon Kagome Nanotubes -- quasi-one-dimensional nanostructures with flat bands We introduce carbon Kagome nanotubes (CKNTs) -- a new allotrope of carbon formed by rolling up sheets of Kagome graphene, and investigate the properties of this material using first principles calculations. Based on the direction of rolling, we identify two principal varieties of CKNTs -- armchair and zigzag, and find that the bending stiffness associated with rolling Kagome graphene into either type of CKNT is about a third of that associated with rolling conventional graphene into carbon nanotubes (CNTs). Ab initio molecular dynamics simulations indicate that both types of CKNTs are likely to exist as stable structures at room temperature. Each CKNT explored here is metallic and features dispersionless states (i.e., flat bands) throughout its Brillouin zone, along with an associated singular peak in the electronic density of states, close to the Fermi level. We calculate the mechanical and electronic response of CKNTs to torsional and axial strains and compare against conventional CNTs. We show in particular, that upon twisting, degenerate dispersionless electronic states in CKNTs split, Dirac points and partially flat bands emerge from the quadratic band crossing point at the Fermi level, and that these features can be explained using a relatively simple tight-binding model. Overall, CKNTs appear to be unique and striking examples of realistic elemental quasi-one-dimensional (1D) materials that can potentially display fascinating collective material properties arising from the presence of strongly correlated electrons. Additionally, distorted CKNTs may provide an interesting material platform where flat band physics and chirality induced anomalous transport effects may be studied together. Brillouin zone ; Graphene ; Carbon nanotube ; Zigzag ; Condensed matter physics ; Fermi level ; Tight binding ; Materials science ; Electronic band structure ; Electron ; Bending ; Electronic structure ; Physics ; Nanotechnology ; Geometry ; Quantum mechanics Graphene research and applications ; Topological Materials and Phenomena ; Carbon Nanotubes in Composites
Authors: Cordula Stefanović | Fiona F. Hager‐Mair | Erik Breslmayr | Arturo Lòpez-Guzmán | Charlie Lim | Markus Blaukopf | Paul Kosma | Chris Oostenbrink | Roland Ludwig | Christina Schäffer
Source: Scientific Reports (article, 2023-08-17)
Field: Materials Science — Materials Chemistry

Molecular modelling and site-directed mutagenesis provide insight into saccharide pyruvylation by the Paenibacillus alvei CsaB enzyme Pyruvylation is a biologically versatile but mechanistically unexplored saccharide modification. 4,6-Ketal pyruvylated N-acetylmannosamine within bacterial secondary cell wall polymers serves as a cell wall anchoring epitope for proteins possessing a terminal S-layer homology domain trimer. The pyruvyltransferase CsaB from Paenibacillus alvei served as a model to investigate the structural basis of the pyruvyltransfer reaction by a combination of molecular modelling and site-directed mutagenesis together with an enzyme assay using phosphoenolpyruvate (PEP; donor) and synthetic β-D-ManNAc-(1 → 4)-α-D-GlcNAc-diphosphoryl-11-phenoxyundecyl (acceptor). CsaB protein structure modelling was done using Phyre2 and I-Tasser based on the partial crystal structure of the Schizosaccharomyces pombe pyruvyltransferase Pvg1p and by AlphaFold. The models informed the construction of twelve CsaB mutants targeted at plausible PEP and acceptor binding sites and K<sub>M</sub> and k<sub>cat</sub> values were determined to evaluate the mutants, indicating the importance of a loop region for catalysis. R148, H308 and K328 were found to be critical to PEP binding and insight into acceptor binding was obtained from an analysis of Y14 and F16 mutants, confirming the modelled binding sites and interactions predicted using Molecular Operating Environment. These data lay the basis for future mechanistic studies of saccharide pyruvylation as a novel target for interference with bacterial cell wall assembly. Mutagenesis ; Site-directed mutagenesis ; Homology modeling ; Chemistry ; Paenibacillus polymyxa ; Mutant ; Biochemistry ; Binding site ; Trimer ; Enzyme ; Stereochemistry ; Active site ; Computational biology ; Biology ; Gene ; Genetics ; Bacteria Enzyme Structure and Function ; Glycosylation and Glycoproteins Research ; Bacterial Genetics and Biotechnology
Authors: S. Emad Rezaei | Peter Schindler
Source: ChemRxiv (preprint, 2023-11-27)
Field: Materials Science — Materials Chemistry

Revealing Large Room-Temperature Nernst Coefficients in 2D Materials by First-Principles Modeling Two-dimensional (2D) materials have attracted significant attention owing to their distinctive electronic, thermal, and mechanical characteristics. Recent advancements in both theoretical understanding and experimental methods have greatly contributed to the understanding of thermoelectric properties in 2D materials. However, thermomagnetic properties of 2D materials have not yet received the same amount of attention. In this work, we select promising 2D materials guided by the physics of the Nernst effect and present a thorough first-principles study of their electronic structures, carrier mobilities, and Nernst coefficients as a function of carrier concentration. Specifically, we reveal that trilayer graphene with an ABA stacking exhibits an exceptionally large Nernst coefficient of 112 μV/(KT) at room temperature. We further demonstrate that monolayer graphene, ABC-stacked trilayer graphene, and trilayer phosphorene (AAA stacking) have large Nernst coefficients at room temperature. This study establishes an ab inito framework for the quantitative study of the thermomagnetic effects in 2D materials and demonstrates high fidelity with previous experimental data. Nernst equation ; Nernst effect ; Thermomagnetic convection ; Phosphorene ; Materials science ; Stacking ; Graphene ; Thermoelectric effect ; Condensed matter physics ; Monolayer ; Nanotechnology ; Thermodynamics ; Physics ; Chemistry ; Physical chemistry ; Electrode ; Nuclear magnetic resonance ; Quantum mechanics 2D Materials and Applications ; Graphene research and applications ; Advanced Thermoelectric Materials and Devices
Authors: Elly Sufriadi | Hesti Meilina | Agus Arip Munawar | Abdelrahman O. Ezzat | Rinaldi Idroes
Source: Heca Journal of Applied Sciences (article, 2023-09-18)
Field: Chemistry — Analytical Chemistry

Chemometric Classification Model for Assessing Chemical Composition Alterations in Patchouli Oil Post Zeolite Adsorption Various studies and applied processing by businesses have been done to improve the quality of Patchouli oil (PO), such as improving appearance, reducing heavy metal content, reducing acid numbers, and increasing the ratio of Patchouli alcohol (one of the active components of PO). However, this disregards the possibility of chemical composition change which will alter the original character of the PO. This study aims to identify the slightest shift in chemical composition from adding zeolite adsorbent into the PO. The classification model was built using Fourier transform infrared (FT-IR) spectra combined with chemometrics. The used FT-IR spectra for observation are 4000-500 cm-1 using Principal Component Analysis (PCA) and Partial Least Square-Discriminant Analysis (PLS-DA). The PO samples were from five points in Gayo Lues Regency, Province of Aceh, Indonesia, with PO added with zeolite at a ratio of 0.5%, 1.0%, 1.5%, 2.0%, and 2.5% (w/v) respectively. The classification model used in this study was able to classify between PO and PO added with zeolite at each level of the ratio. Prediction with deviation and Inlier vs. Hotelling’s T2 tests provide definitive information, with the results shown by the confusion matrix. Patchouli ; Chemometrics ; Zeolite ; Principal component analysis ; Chemical composition ; Chemistry ; Adsorption ; Mathematics ; Analytical Chemistry (journal) ; Chromatography ; Essential oil ; Statistics ; Organic chemistry ; Catalysis Spectroscopy and Chemometric Analyses
Authors: Daniel J. Hutton | Florian Göltl
Source: ChemRxiv (preprint, 2023-08-22)
Field: Chemistry — Inorganic Chemistry

Free and Internal Energies for the Adsorption of Short Alkanes into the Zeolite SSZ-13 from Ab Initio Molecular Dynamics Simulations Electronic structure calculations have become a valuable tool in understanding chemical reactions of hydrocarbons in zeolite pores. However, commonly applied approaches to calculate free energies based on static electronic structure calculations significantly overestimate the entropic penalty for molecular adsorption into zeolite pores. Here, we use ab initio molecular dynamics (AIMD) simulations to model the adsorption of methane, ethane, and propane to purely siliceous and protonated SSZ-13. In our analyses we focus on the internal and Helmholtz free energies of adsorption of each molecule and compare our results to various approaches for the calculation of free energies based on static calculations. We find that only an approach that retains two thirds of the translational entropy of the adsorbate upon adsorption compares favorably with AIMD simulations. However, comparison to experimental measurements of Gibbs free energies of adsorption reported in the literature implies that we might not have captured the full complexity of alkane adsorption in our model. We expect that results in this work will help to develop a better understanding of alkane adsorption in zeolites, and that the provided data will serve as a benchmark for free energy calculations of alkane adsorption in zeolites in the future. Adsorption ; Alkane ; Helmholtz free energy ; Thermodynamics ; Chemistry ; Ab initio ; Zeolite ; Molecular dynamics ; Molecule ; Gibbs free energy ; Computational chemistry ; Physical chemistry ; Chemical physics ; Hydrocarbon ; Organic chemistry ; Physics ; Catalysis Zeolite Catalysis and Synthesis ; Phase Equilibria and Thermodynamics ; Spectroscopy and Quantum Chemical Studies
Authors: Pavol Harár | Lukas Herrmann | Philipp Grohs | David Haselbach
Source: arXiv (Cornell University) (preprint, 2023-04-04)
Field: Materials Science — Surfaces, Coatings and Films

FakET: Simulating Cryo-Electron Tomograms with Neural Style Transfer In cryo-electron microscopy, accurate particle localization and classification are imperative. Recent deep learning solutions, though successful, require extensive training data sets. The protracted generation time of physics-based models, often employed to produce these data sets, limits their broad applicability. We introduce FakET, a method based on Neural Style Transfer, capable of simulating the forward operator of any cryo transmission electron microscope. It can be used to adapt a synthetic training data set according to reference data producing high-quality simulated micrographs or tilt-series. To assess the quality of our generated data, we used it to train a state-of-the-art localization and classification architecture and compared its performance with a counterpart trained on benchmark data. Remarkably, our technique matches the performance, boosts data generation speed 750 times, uses 33 times less memory, and scales well to typical transmission electron microscope detector sizes. It leverages GPU acceleration and parallel processing. The source code is available at https://github.com/paloha/faket. Computer science ; Benchmark (surveying) ; Electron tomography ; Artificial intelligence ; Artificial neural network ; Transmission (telecommunications) ; Set (abstract data type) ; Software portability ; Microscope ; Detector ; Algorithm ; Scanning transmission electron microscopy ; Optics ; Transmission electron microscopy ; Physics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Computational Physics and Python Applications
Authors: Thomas L. Goût | Joseph N.P. Lillington | James Walden | Christina Boukouvala | Emilie Ringe | Mike T. Harrison | Ian Farnan
Source: Journal of Non-Crystalline Solids (article, 2023-09-15)
Field: Materials Science — Ceramics and Composites

Aqueous dissolution of Li-Na borosilicates: Insights from machine learning and experiments Previously acquired data could be utilised in predicting glass dissolution kinetics at long times, but the application of machine learning methods needs to be assessed. Here, the dissolution processes of two Li-Na borosilicate ‘base glasses’ at 40 and 90 °C were investigated by SEM-EDS, NMR and Raman spectroscopy. Boron and sodium machine learning predictions were excellent when considering other normalised releases as features. However, extrapolating the training feature space yielded poorer performance and the absence of incorporated waste elements resulted in underestimated predicted long-term lithium and silicon releases. Faster dissolution kinetics were observed for MW than MW-½Li but the MW-½Li gel layer at 40 °C trapped more water. Whilst BO3 rings leached preferentially at 90 °C, surface enrichment of BO3 at 40 °C suggested [BO4]− transformed prior to dissolution. Results were consistent with interdiffusion being significant at 40 °C and interface-coupled dissolution precipitation beyond 7 days at 90 °C. Dissolution ; Borosilicate glass ; Aqueous solution ; Boron ; Precipitation ; Raman spectroscopy ; Kinetics ; Lithium (medication) ; Materials science ; Analytical Chemistry (journal) ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Metallurgy ; Physical chemistry ; Chromatography Glass properties and applications ; Nuclear materials and radiation effects ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Samantha Durdy | Cameron J. Hargreaves | Mark Dennison | B.J. Wagg | Michael D. Moran | Jon A. Newnham | Michael W. Gaultois | Matthew J. Rosseinsky | Matthew S. Dyer
Source: Digital Discovery (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials The Liverpool materials discovery server (https://lmds.liverpool.ac.uk) provides easy access to six state of the art computational tools. Creation of such cloud platforms enables collaboration between experimental and computational researchers. Suite ; Computer science ; Cloud computing ; State (computer science) ; World Wide Web ; Data science ; Operating system ; Programming language ; Geography Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electronic and Structural Properties of Oxides