jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Georgios Konstantopoulos | Elias P. Koumoulos | Costas A. Charitidis
Source: Nanomaterials (review, 2022-08-01)
Field: Materials Science — Materials Chemistry

Digital Innovation Enabled Nanomaterial Manufacturing; Machine Learning Strategies and Green Perspectives Machine learning has been an emerging scientific field serving the modern multidisciplinary needs in the Materials Science and Manufacturing sector. The taxonomy and mapping of nanomaterial properties based on data analytics is going to ensure safe and green manufacturing with consciousness raised on effective resource management. The utilization of predictive modelling tools empowered with artificial intelligence (AI) has proposed novel paths in materials discovery and optimization, while it can further stimulate the cutting-edge and data-driven design of a tailored behavioral profile of nanomaterials to serve the special needs of application environments. The previous knowledge of the physics and mathematical representation of material behaviors, as well as the utilization of already generated testing data, received specific attention by scientists. However, the exploration of available information is not always manageable, and machine intelligence can efficiently (computational resources, time) meet this challenge via high-throughput multidimensional search exploration capabilities. Moreover, the modelling of bio-chemical interactions with the environment and living organisms has been demonstrated to connect chemical structure with acute or tolerable effects upon exposure. Thus, in this review, a summary of recent computational developments is provided with the aim to cover excelling research and present challenges towards unbiased, decentralized, and data-driven decision-making, in relation to increased impact in the field of advanced nanomaterials manufacturing and nanoinformatics, and to indicate the steps required to realize rapid, safe, and circular-by-design nanomaterials. Multidisciplinary approach ; Computer science ; Field (mathematics) ; Data science ; Resource (disambiguation) ; Risk analysis (engineering) ; Management science ; Knowledge management ; Systems engineering ; Artificial intelligence ; Nanotechnology ; Engineering ; Business Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Miguel Steiner | Markus Reiher
Source: Topics in Catalysis (article, 2022-01-13)
Field: Materials Science — Materials Chemistry

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis The online version contains supplementary material available at 10.1007/s11244-021-01543-9. Context (archaeology) ; Computer science ; Field (mathematics) ; Automation ; Process (computing) ; Biochemical engineering ; Mathematics ; Engineering Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Varshika Singh | Santanu Patra | N. Arul Murugan | Dana‐Cristina Toncu | Ashutosh Tiwari
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Recent trends in computational tools and data-driven modeling for advanced materials The paradigm of advanced materials has grown exponentially over the last decade, with their new dimensions including digital design, dynamics, and functions. Computer science ; Data science Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Jasim Alshawi | Mohammed Qasim Mohammed | Hasan F. Alesary | Hani K. Ismail | Stephen Barton
Source: ACS Omega (article, 2022-06-01)
Field: Chemistry — Electrochemistry

Voltammetric Determination of Hg<sup>2+</sup>, Zn<sup>2+</sup>, and Pb<sup>2+</sup>Ions Using a PEDOT/NTA-Modified Electrode A novel electrochemical sensor for determining trace levels of Hg<sup>2+</sup>, Pb<sup>2+</sup>, and Zn<sup>2+</sup> ions in water using square wave voltammetry (SWV) is reported. The sensor is based on a platinum electrode (Pt) modified by poly(3,4-ethylenedioxythiophene) and <i>N</i> <sub>α</sub>,<i>N</i> <sub>α</sub>-bis-(carboxymethyl)-l-lysine hydrate (NTA lysine) PEDOT/NTA. The modified electrode surface (PEDOT/NTA) was prepared via the introduction of the lysine-NTA group to a PEDOT/N-hydroxyphthalimide NHP electrode. The (PEDOT/NTA) was characterized via cyclic voltammetry (CV), Fourier transform infrared (FTIR) spectroscopy, and scanning electron microscopy (SEM). The effects of scan rates on the electrochemical properties of the polymer electrode were also investigated. The electrochemical results were used to estimate the coverage of the electrode polymer surface and its electrostability in background electrolyte solutions. Several analytical parameters, such as polymer film thickness, metal deposition time, and pH of the electrolyte, were examined. Linear responses to Hg<sup>2+</sup>, Pb<sup>2+</sup>, and Zn<sup>2+</sup> ions in the concentration range of 5-100 μg L<sup>-1</sup> were obtained. The limits of detection (LODs) for the determination of Hg<sup>2+</sup>, Pb<sup>2+</sup>, and Zn<sup>2+</sup> ions were 1.73, 2.33, and 1.99 μg L<sup>-1</sup>, respectively. These promising results revealed that modified PEDOT/NTA films might well represent an important addition to existing electrochemical sensor technologies. PEDOT:PSS ; Cyclic voltammetry ; Electrochemistry ; Fourier transform infrared spectroscopy ; Electrode ; Conductive polymer ; Analytical Chemistry (journal) ; Inorganic chemistry ; Electrolyte ; Supporting electrolyte ; Chemistry ; Voltammetry ; Materials science ; Nuclear chemistry ; Chemical engineering ; Physical chemistry ; Chromatography Electrochemical Analysis and Applications ; Conducting polymers and applications ; Analytical Chemistry and Sensors
Authors: Tomasz K. Piskorz | Vicente Martí‐Centelles | Tom A. Young | Paul J. Lusby | Fernanda Duarte
Source: ACS Catalysis (review, 2022-05-02)
Field: Chemistry — Organic Chemistry

Computational Modeling of Supramolecular Metallo-organic Cages–Challenges and Opportunities [EN] Self-assembled metallo-organic cages have emerged as promising biomimetic platforms that can encapsulate whole substrates akin to an enzyme active site. Extensive experimental work has enabled access to a variety of structures, with a few notable examples showing catalytic behavior. However, computational investigations of metallo-organic cages are scarce, not least due to the challenges associated with their modeling and the lack of accurate and efficient protocols to evaluate these systems. In this review, we discuss key molecular principles governing the design of functional metallo-organic cages, from the assembly of building blocks through binding and catalysis. For each of these processes, computational protocols will be reviewed, considering their inherent strengths and weaknesses. We will demonstrate that while each approach may have its own specific pitfalls, they can be a powerful tool for rationalizing experimental observables and to guide synthetic efforts. To illustrate this point, we present several examples where modeling has helped to elucidate fundamental principles behind molecular recognition and reactivity. We highlight the importance of combining computational and experimental efforts to speed up supramolecular catalyst design while reducing time and resources. Supramolecular chemistry ; Nanotechnology ; Biochemical engineering ; Supramolecular catalysis ; Computer science ; Computational model ; Design elements and principles ; Chemistry ; Materials science ; Engineering ; Artificial intelligence ; Molecule ; Software engineering ; Organic chemistry Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Kevin Spiekermann | Lagnajit Pattanaik | William H. Green
Source: Scientific Data (article, 2022-07-18)
Field: Materials Science — Materials Chemistry

High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions Quantitative chemical reaction data, including activation energies and reaction rates, are crucial for developing detailed kinetic mechanisms and accurately predicting reaction outcomes. However, such data are often difficult to find, and high-quality datasets are especially rare. Here, we use CCSD(T)-F12a/cc-pVDZ-F12//ωB97X-D3/def2-TZVP to obtain high-quality single point calculations for nearly 22,000 unique stable species and transition states. We report the results from these quantum chemistry calculations and extract the barrier heights and reaction enthalpies to create a kinetics dataset of nearly 12,000 gas-phase reactions. These reactions involve H, C, N, and O, contain up to seven heavy atoms, and have cleaned atom-mapped SMILES. Our higher-accuracy coupled-cluster barrier heights differ significantly (RMSE of ∼5 kcal mol<sup>-1</sup>) relative to those calculated at ωB97X-D3/def2-TZVP. We also report accurate transition state theory rate coefficients [Formula: see text] between 300 K and 2000 K and the corresponding Arrhenius parameters for a subset of rigid reactions. We believe this data will accelerate development of automated and reliable methods for quantitative reaction prediction. Kinetics ; Kinetic energy ; Cluster (spacecraft) ; Chemistry ; Reaction rate ; Transition state ; Activation barrier ; Chemical kinetics ; Thermodynamics ; Quantum chemical ; Physical chemistry ; Computational chemistry ; Molecule ; Physics ; Density functional theory ; Computer science ; Catalysis ; Organic chemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Computational Drug Discovery Methods
Authors: Zian Jia | Zhifei Deng | Ling Li
Source: Advanced Materials (review, 2022-01-27)
Field: Materials Science — Biomaterials

Biomineralized Materials as Model Systems for Structural Composites: 3D Architecture Biomineralized materials are sophisticated material systems with hierarchical 3D material architectures, which are broadly used as model systems for fundamental mechanical, materials science, and biomimetic studies. The current knowledge of the structure of biological materials is mainly based on 2D imaging, which often impedes comprehensive and accurate understanding of the materials' intricate 3D microstructure and consequently their mechanics, functions, and bioinspired designs. The development of 3D techniques such as tomography, additive manufacturing, and 4D testing has opened pathways to study biological materials fully in 3D. This review discusses how applying 3D techniques can provide new insights into biomineralized materials that are either well known or possess complex microstructures that are challenging to understand in the 2D framework. The diverse structures of biomineralized materials are characterized based on four universal structural motifs. Nacre is selected as an example to demonstrate how the progression of knowledge from 2D to 3D can bring substantial improvements to understanding the growth mechanism, biomechanics, and bioinspired designs. State-of-the-art multiscale 3D tomographic techniques are discussed with a focus on their integration with 3D geometric quantification, 4D in situ experiments, and multiscale modeling. Outlook is given on the emerging approaches to investigate the synthesis-structure-function-biomimetics relationship. Biomimetics ; Materials science ; Nanotechnology ; Structural material ; Biological materials ; Function (biology) ; Computer science ; Systems engineering ; Mechanical engineering ; Biochemical engineering ; Engineering ; Composite material Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Paleontology and Stratigraphy of Fossils
Authors: Benjamin C. Orsburn | Yuting Yuan | Namandjé N. Bumpus
Source: Nature Communications (article, 2022-11-25)
Field: Chemistry — Spectroscopy

Insights into protein post-translational modification landscapes of individual human cells by trapped ion mobility time-of-flight mass spectrometry Single cell proteomics is a powerful tool with potential for markedly enhancing understanding of cellular processes. Here we report the development and application of multiplexed single cell proteomics using trapped ion mobility time-of-flight mass spectrometry. When employing a carrier channel to improve peptide signal, this method allows over 40,000 tandem mass spectra to be acquired in 30 min. Using a KRAS<sup>G12C</sup> model human-derived cell line, we demonstrate the quantification of over 1200 proteins per cell with high relative sequence coverage permitting the detection of multiple classes of post-translational modifications in single cells. When cells were treated with a KRAS<sup>G12C</sup> covalent inhibitor, this approach revealed cell-to-cell variability in the impact of the drug, providing insight missed by traditional proteomics. We provide multiple resources necessary for the application of single cell proteomics to drug treatment studies including tools to reduce cell cycle linked proteomic effects from masking pharmacological phenotypes. Posttranslational modification ; Ion-mobility spectrometry ; Mass spectrometry ; Chemistry ; Ion ; Biophysics ; Computational biology ; Cell biology ; Biology ; Chromatography ; Biochemistry ; Enzyme Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Hau Trung Nguyen | Fahanwi Asabuwa Ngwabebhoh | Nabanita Saha | Tomáš Sáha | Petr Sáha
Source: International Journal of Biological Macromolecules (article, 2022-09-09)
Field: Materials Science — Biomaterials

Gellan gum/bacterial cellulose hydrogel crosslinked with citric acid as an eco-friendly green adsorbent for safranin and crystal violet dye removal Safranin ; Crystal violet ; Adsorption ; Gellan gum ; Self-healing hydrogels ; Freundlich equation ; Chemical engineering ; Aqueous solution ; Fourier transform infrared spectroscopy ; Langmuir adsorption model ; Chemistry ; Langmuir ; Methyl violet ; Desorption ; Nuclear chemistry ; Bacterial cellulose ; Materials science ; Cellulose ; Polymer chemistry ; Organic chemistry Advanced Cellulose Research Studies ; Polysaccharides Composition and Applications ; Hydrogels: synthesis, properties, applications
Authors: Martin Hofrichter | Harald Kellner | Robert Herzog | Alexander Karich | Jan Kiebist | Katrin Scheibner | René Ullrich
Source: Antioxidants (review, 2022-01-14)
Field: Chemistry — Inorganic Chemistry

Peroxide-Mediated Oxygenation of Organic Compounds by Fungal Peroxygenases Unspecific peroxygenases (UPOs), whose sequences can be found in the genomes of thousands of filamentous fungi, many yeasts and certain fungus-like protists, are fascinating biocatalysts that transfer peroxide-borne oxygen (from H<sub>2</sub>O<sub>2</sub> or R-OOH) with high efficiency to a wide range of organic substrates, including less or unactivated carbons and heteroatoms. A twice-proline-flanked cysteine (PCP motif) typically ligates the heme that forms the heart of the active site of UPOs and enables various types of relevant oxygenation reactions (hydroxylation, epoxidation, subsequent dealkylations, deacylation, or aromatization) together with less specific one-electron oxidations (e.g., phenoxy radical formation). In consequence, the substrate portfolio of a UPO enzyme always combines prototypical monooxygenase and peroxidase activities. Here, we briefly review nearly 20 years of peroxygenase research, considering basic mechanistic, molecular, phylogenetic, and biotechnological aspects. Hydroxylation ; Monooxygenase ; Peroxide ; Chemistry ; Aromatization ; Stereochemistry ; Peroxidase ; Substrate (aquarium) ; Cytochrome P450 ; Enzyme ; Biochemistry ; Catalysis ; Organic chemistry ; Biology Metal-Catalyzed Oxygenation Mechanisms ; Enzyme-mediated dye degradation ; Oxidative Organic Chemistry Reactions
Authors: Prashant Gupta | Bhagwan Toksha | Mostafizur Rahaman
Source: The Chemical Record (review, 2022-03-07)
Field: Materials Science — Biomaterials

A Review on Biodegradable Packaging Films from Vegetative and Food Waste Plastics around the globe have been a matter of grave concern due to the unavoidable habits of human mankind. Taking waste statistics in India for the year 2019-20 into account, the data of 60 major cities show that the generation of plastic waste stands tall at around 26,000 tonnes/day, of which only about 60 % is recycled. A majority of the non-recycled plastic waste is petrochemical-based packaging materials that are non-biodegradable in nature. Vegetative/food waste is another global issue, evidenced by vastly populated countries such as China and India accounting for 91 and 69 tonnes of food wastage, respectively in 2019. The mitigation of plastic packaging issues has led to key scientific developments, one of which is biodegradable materials. However, there is a way that these two waste-related issues can be fronted as the analogy of "taking two shots with the same arrow". The presence of various bio-compounds such as proteins, cellulose, starch, lipids, and waxes, etc., in food and vegetative waste, creates an opportunity for the development of biodegradable packaging films. Although these flexible packaging films have limitations in terms of mechanical, permeation, and moisture absorption characteristics, they can be fine-tuned in order to convert the biobased raw material into a realizable packaging product. These strategies could work in replacing petrochemical-based non-biodegradable packaging plastics which are used in enormous quantities for various household and commercial packaging applications to combat the ever-increasing pollution in highly populated countries. This paper presents a systematic review based on modern scientific tools of the literature available with a major emphasis on the past decade and aims to serve as a standard resource for the development of biodegradable packaging films from food/vegetative waste. Food packaging ; Waste management ; Petrochemical ; Raw material ; Environmental science ; Bioplastic ; Engineering ; Chemistry Nanocomposite Films for Food Packaging ; Microplastics and Plastic Pollution ; biodegradable polymer synthesis and properties
Authors: Shuyang Zhang | Maren Pink | Tobias Junghoefer | Wenchao Zhao | Sheng‐Ning Hsu | Suchada Rajca | Arrigo Calzolari | Bryan W. Boudouris | Maria Benedetta Casu | Andrzej Rajca
Source: Journal of the American Chemical Society (article, 2022-03-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Spin ( <i>S</i> = 1) Blatter-Based Diradical with Robust Stability and Electrical Conductivity Triplet ground-state organic molecules are of interest with respect to several emerging technologies but usually show limited stability, especially as thin films. We report an organic diradical, consisting of two Blatter radicals, that possesses a triplet ground state with a singlet-triplet energy gap, Δ<i>E</i><sub>ST</sub> ≈ 0.4-0.5 kcal mol<sup>-1</sup> (2<i>J</i>/<i>k</i> ≈ 220-275 K). The diradical possesses robust thermal stability, with an onset of decomposition above 264 °C (TGA). In toluene/chloroform, glassy matrix, and fluid solution, an equilibrium between two conformations with Δ<i>E</i><sub>ST</sub> ≈ 0.4 kcal mol<sup>-1</sup> and Δ<i>E</i><sub>ST</sub> ≈ -0.7 kcal mol<sup>-1</sup> is observed, favoring the triplet ground state over the singlet ground-state conformation in the 110-330 K temperature range. The diradical with the triplet ground-state conformation is found exclusively in crystals and in a polystyrene matrix. The crystalline neutral diradical is a good electrical conductor with conductivity comparable to the thoroughly optimized bis(thiazolyl)-related monoradicals. This is surprising because the triplet ground state implies that the underlying π-system is cross-conjugated and thus is not compatible with either good conductance or electron delocalization. The diradical is evaporated under ultra-high vacuum to form thin films, which are stable in air for at least 18 h, as demonstrated by X-ray photoelectron and electron paramagnetic resonance (EPR) spectroscopies. Diradical ; Chemistry ; Singlet state ; Ground state ; Electron paramagnetic resonance ; Unpaired electron ; Triplet state ; Molecule ; Crystallography ; Nuclear magnetic resonance ; Atomic physics ; Organic chemistry ; Excited state Organic and Molecular Conductors Research ; Magnetism in coordination complexes ; Electron Spin Resonance Studies
Authors: I.N. Stepanenko | Michal Zalibera | Dominik Schaniel | Joshua Telser | Vladimir B. Arion
Source: Dalton Transactions (review, 2022-01-01)
Field: Chemistry — Spectroscopy

Ruthenium-nitrosyl complexes as NO-releasing molecules, potential anticancer drugs, and photoswitches based on linkage isomerism The synthesis of new types of mono- and polynuclear ruthenium nitrosyl complexes is driving progress in the field of NO generation for a variety of applications. Light-induced Ru-NO bond dissociation in solution may involve transient linkage isomers MS1 (Ru-ON) and MS2 (Ru-η<sup>2</sup>-NO), which can be detected spectroscopically and analyzed computationally. The investigation of photoisomerization processes in the solid state may be useful for potential application of such complexes for data storage, photochromic or photomagnetic materials or even non-linear optics. Herein we describe the major developments in the synthesis of ruthenium nitrosyl complexes, their photoinduced linkage isomerization (PLI) processes, their NO release both in the solid state and in solution, and their application as potential anticancer drugs. Illustrative examples of such innovations made mainly in the last decade are provided. Ruthenium ; Chemistry ; Linkage (software) ; Combinatorial chemistry ; Linkage isomerism ; Stereochemistry ; Molecule ; Small molecule ; Biochemistry ; Metal ; Organic chemistry Molecular Sensors and Ion Detection ; Nitric Oxide and Endothelin Effects ; Synthesis and Catalytic Reactions