jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vincenzo Barone
Source: The Journal of Physical Chemistry Letters (article, 2023-06-21)
Field: Chemistry — Spectroscopy

Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods A fully unsupervised computational protocol is proposed with the aim of obtaining reliable structural properties for molecular bricks of life in the gas phase. The results of the new composite scheme approach spectroscopic accuracy at a moderate cost without any empirical parameter in addition to those of the underlying electronic structure method. The whole workflow is fully automated and provides optimized geometries and equilibrium rotational constants. Direct comparison with experimental ground state rotational constants can be performed thanks to the effective computation of vibrational corrections in the framework of second-order vibrational perturbation theory. The results for all the nucleic acid bases and several flexible molecules of biological or medicinal interest show that the accuracy of the new tool is close to that delivered by state-of-the-art composite wave function methods for small semirigid molecules. Computation ; Workflow ; Wave function ; Perturbation theory (quantum mechanics) ; Computer science ; Ground state ; Statistical physics ; Computational chemistry ; Chemistry ; Materials science ; Algorithm ; Physics ; Quantum mechanics Molecular Spectroscopy and Structure ; Advanced Chemical Physics Studies ; Atmospheric Ozone and Climate
Authors: Amy L. George | Frances R. Sidgwick | Jessica E. Watt | Mathew P. Martin | Matthias Trost | José Luis Marín‐Rubio | María Emilia Dueñas
Source: Journal of Proteome Research (article, 2023-07-13)
Field: Chemistry — Spectroscopy

Comparison of Quantitative Mass Spectrometric Methods for Drug Target Identification by Thermal Proteome Profiling Thermal proteome profiling (TPP) provides a powerful approach to studying proteome-wide interactions of small therapeutic molecules and their target and off-target proteins, complementing phenotypic-based drug screens. Detecting differences in thermal stability due to target engagement requires high quantitative accuracy and consistent detection. Isobaric tandem mass tags (TMTs) are used to multiplex samples and increase quantification precision in TPP analysis by data-dependent acquisition (DDA). However, advances in data-independent acquisition (DIA) can provide higher sensitivity and protein coverage with reduced costs and sample preparation steps. Herein, we explored the performance of different DIA-based label-free quantification approaches compared to TMT-DDA for thermal shift quantitation. Acute myeloid leukemia cells were treated with losmapimod, a known inhibitor of MAPK14 (p38α). Label-free DIA approaches, and particularly the library-free mode in DIA-NN, were comparable of TMT-DDA in their ability to detect target engagement of losmapimod with MAPK14 and one of its downstream targets, MAPKAPK3. Using DIA for thermal shift quantitation is a cost-effective alternative to labeled quantitation in the TPP pipeline. Proteome ; Tandem mass tag ; Chemistry ; Multiplex ; Chromatography ; Isobaric labeling ; Label-free quantification ; Computational biology ; Quantitative proteomics ; Tandem mass spectrometry ; Mass spectrometry ; Proteomics ; Bioinformatics ; Biology ; Biochemistry ; Protein mass spectrometry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Hao Zhang | Zihui Zhou | Yanan Yin | Hong Xu | Yimeng Wang | Kai Yang | Zhijun Zhang | Jianlong Wang | Xiangming He
Source: EcoEnergy (review, 2023-12-01)
Field: Chemistry — Inorganic Chemistry

Efficient capture and separation of CO<sub>2</sub>‐Boosted carbon neutralization enabled by tailorable metal‐organic frameworks: A review Abstract The long‐term development of fossil energy has led to the destruction of carbon balance. Carbon capture technology needs to be used to reduce carbon emissions before clean energy completely replaces fossil energy. Metal‐organic frameworks (MOFs), a porous crystalline material, show great potential in gas adsorption and has attracted great attention. The predictability of MOFs' structure and function also make it possible to use computational methods to advance and accelerate research. This review gives a brief overview of carbon dioxide capture and separation by MOFs, including adsorption and membrane separation. In the future, membrane separation technology is expected to be a crucial area of research for carbon capture applications due to its favorable characteristics such as high treatment efficiency and low carbon footprint, while mixed matrix membranes (MMMs) have been given more attention by scholars due to their lower cost and better separation performance. In summary, developing high‐performance MOFs or MOF derivatives and researching more efficient separation methods, such as the application of MOF‐based MMMs, should be the focus of future research by scholars in this field. Metal-organic framework ; Carbon footprint ; Gas separation ; Carbon fibers ; Fossil fuel ; Process engineering ; Nanotechnology ; Materials science ; Adsorption ; Carbon capture and storage (timeline) ; Membrane ; Environmental science ; Greenhouse gas ; Chemical engineering ; Waste management ; Engineering ; Chemistry ; Organic chemistry ; Climate change Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Puja Bhattacharyya | Prathu Raja Parmar | Sanchari Basak | Kashyap Kumar Dubey | Soumyaditya Sutradhar | Dipankar Bandyopadhyay | Sandip Chakrabarti
Source: Environmental Science and Pollution Research (article, 2023-02-16)
Field: Chemistry — Organic Chemistry

Metal organic framework–derived recyclable magnetic coral Co@Co3O4/C for adsorptive removal of antibiotics from wastewater Adsorption ; Wastewater ; Aqueous solution ; Chemical engineering ; Chemistry ; Desorption ; Materials science ; Organic chemistry ; Environmental engineering ; Environmental science Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Kay Saalwächter | Thomas Thurn‐Albrecht | Wolfgang Paul
Source: Macromolecular Chemistry and Physics (article, 2023-02-09)
Field: Materials Science — Polymers and Plastics

Recent Progress in Understanding Polymer Crystallization Abstract Recent developments concerned with elucidating the semicrystalline structure formation in bulk polymer melts, with a focus on possibly important factors that have received less systematic attention, are reviewed. This includes the presence or absence of chain motion through the crystallites, which has a strong impact on the final crystallite thickness, and the effects of entanglements, which limit crystal growth and lower the crystallinity. From the theoretical side, interest is shown in shedding light on the thermodynamic driving forces of polymer crystallization, thus providing a theoretical background against which the kinetic limitations determine the resulting structures in experiments. Crystallinity ; Crystallization ; Crystallite ; Crystallization of polymers ; Polymer ; Materials science ; Polymer science ; Polymer chemistry ; Chemical physics ; Chemical engineering ; Thermodynamics ; Chemistry ; Composite material ; Physics Polymer crystallization and properties ; Rheology and Fluid Dynamics Studies ; Polymer Nanocomposites and Properties
Authors: Marcos A. R. da Silva | Nadezda V. Tarakina | José Balena Gabriel Filho | Carla S. Cunha | Guilherme F. S. R. Rocha | Gabriel A. A. Diab | Rômulo A. Ando | Aleksandr Savateev | Iker Agirrezabal-Tellería | Ingrid F. Silva | Sara Stolfi | Paolo Ghigna | Maurizio Fagnoni | Davide Ravelli | Piero Torelli | Luca Braglia | Ivo F. Teixeira
Source: Advanced Materials (article, 2023-11-20)
Field: Chemistry — Inorganic Chemistry

Single‐Atoms on Crystalline Carbon Nitrides for Selective C─H Photooxidation: A Bridge to Achieve Homogeneous Pathways in Heterogeneous Materials Single-atom catalysis is a field of paramount importance in contemporary science due to its exceptional ability to combine the domains of homogeneous and heterogeneous catalysis. Iron and manganese metalloenzymes are known to be effective in C─H oxidation reactions in nature, inspiring scientists to mimic their active sites in artificial catalytic systems. Herein, a simple and versatile cation exchange method is successfully employed to stabilize low-cost iron and manganese single-atoms in poly(heptazine imides) (PHI). The resulting materials are employed as photocatalysts for toluene oxidation, demonstrating remarkable selectivity toward benzaldehyde. The protocol is then extended to the selective oxidation of different substrates, including (substituted) alkylaromatics, benzyl alcohols, and sulfides. Detailed mechanistic investigations revealed that iron- and manganese-containing photocatalysts work through a similar mechanism via the formation of high-valent M═O species. Operando X-ray absorption spectroscopy (XAS) is employed to confirm the formation of high-valent iron- and manganese-oxo species, typically found in metalloenzymes involved in highly selective C─H oxidations. Manganese ; Catalysis ; Benzaldehyde ; Materials science ; X-ray absorption spectroscopy ; Homogeneous catalysis ; Selectivity ; Toluene ; Combinatorial chemistry ; Absorption spectroscopy ; Photochemistry ; Inorganic chemistry ; Chemistry ; Organic chemistry Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions ; Porphyrin and Phthalocyanine Chemistry
Authors: Lin Liu | Xiaohua Ma | Yong Chang | Hang Guo | Wenqing Wang
Source: Biosensors (review, 2023-08-03)
Field: Chemistry — Spectroscopy

Biosensors with Boronic Acid-Based Materials as the Recognition Elements and Signal Labels It is of great importance to have sensitive and accurate detection of <i>cis</i>-diol-containing biologically related substances because of their important functions in the research fields of metabolomics, glycomics, and proteomics. Boronic acids can specifically and reversibly interact with 1,2- or 1,3-diols to form five or six cyclic esters. Based on this unique property, boronic acid-based materials have been used as synthetic receptors for the specific recognition and detection of <i>cis</i>-diol-containing species. This review critically summarizes the recent advances with boronic acid-based materials as recognition elements and signal labels for the detection of <i>cis</i>-diol-containing biological species, including ribonucleic acids, glycans, glycoproteins, bacteria, exosomes, and tumor cells. We also address the challenges and future perspectives for developing versatile boronic acid-based materials with various promising applications. Boronic acid ; Glycomics ; Molecular recognition ; Biosensor ; Aptamer ; Glycan ; Chemistry ; Biochemistry ; Nanotechnology ; Combinatorial chemistry ; Glycoprotein ; Biology ; Materials science ; Organic chemistry ; Molecule Molecular Sensors and Ion Detection ; Mass Spectrometry Techniques and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Hugo Veldhuizen | Saira Butt | Annemiek van Leuken | Bart van der Linden | Willy Rook | Sybrand van der Zwaag | Monique A. Van Der Veen
Source: ACS Applied Materials & Interfaces (article, 2023-06-09)
Field: Materials Science — Materials Chemistry

Competitive and Cooperative CO<sub>2</sub>–H<sub>2</sub>O Adsorption through Humidity Control in a Polyimide Covalent Organic Framework In order to capture and separate CO<sub>2</sub> from the air or flue gas streams through nanoporous adsorbents, the influence of the humidity in these streams has to be taken into account as it hampers the capture process in two main ways: (1) water preferentially binds to CO<sub>2</sub> adsorption sites and lowers the overall capacity, and (2) water causes hydrolytic degradation and pore collapse of the porous framework. Here, we have used a water-stable polyimide covalent organic framework (COF) in N<sub>2</sub>/CO<sub>2</sub>/H<sub>2</sub>O breakthrough studies and assessed its performance under varying levels of relative humidity (RH). We discovered that at limited relative humidity, the competitive binding of H<sub>2</sub>O over CO<sub>2</sub> is replaced by cooperative adsorption. For some conditions, the CO<sub>2</sub> capacity was significantly higher under humid versus dry conditions (<i>e.g.</i>, a 25% capacity increase at 343 K and 10% RH). These results in combination with FT-IR studies on equilibrated COFs at controlled RH values allowed us to assign the effect of cooperative adsorption to CO<sub>2</sub> being adsorbed on single-site adsorbed water. Additionally, once water cluster formation sets in, loss of CO<sub>2</sub> capacity is inevitable. Finally, the polyimide COF used in this research retained performance after a total exposure time of >75 h and temperatures up to 403 K. This research provides insight in how cooperative CO<sub>2</sub>-H<sub>2</sub>O can be achieved and as such provides directions for the development of CO<sub>2</sub> physisorbents that can function in humid streams. Adsorption ; Relative humidity ; Polyimide ; Nanoporous ; Humidity ; Covalent organic framework ; Materials science ; Chemical engineering ; Flue gas ; Water vapor ; Porosity ; Metal-organic framework ; Nanotechnology ; Organic chemistry ; Chemistry ; Composite material ; Thermodynamics ; Layer (electronics) Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Nhung H. A. Nguyen | Priscila Falagan-Lotsch
Source: International Journal of Molecular Sciences (review, 2023-02-18)
Field: Materials Science — Materials Chemistry

Mechanistic Insights into the Biological Effects of Engineered Nanomaterials: A Focus on Gold Nanoparticles Nanotechnology has great potential to significantly advance the biomedical field for the benefit of human health. However, the limited understanding of nano-bio interactions leading to unknowns about the potential adverse health effects of engineered nanomaterials and to the poor efficacy of nanomedicines has hindered their use and commercialization. This is well evidenced considering gold nanoparticles, one of the most promising nanomaterials for biomedical applications. Thus, a fundamental understanding of nano-bio interactions is of interest to nanotoxicology and nanomedicine, enabling the development of safe-by-design nanomaterials and improving the efficacy of nanomedicines. In this review, we introduce the advanced approaches currently applied in nano-bio interaction studies-omics and systems toxicology-to provide insights into the biological effects of nanomaterials at the molecular level. We highlight the use of omics and systems toxicology studies focusing on the assessment of the mechanisms underlying the in vitro biological responses to gold nanoparticles. First, the great potential of gold-based nanoplatforms to improve healthcare along with the main challenges for their clinical translation are presented. We then discuss the current limitations in the translation of omics data to support risk assessment of engineered nanomaterials. Nanotechnology ; Nanomaterials ; Colloidal gold ; Nanoparticle ; Nanotoxicology ; Chemistry ; Materials science Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery
Authors: D. Tandon | Huijun Li | Zengxi Pan | D. Yu | Willy Pang
Source: Metals (review, 2023-08-24)
Field: Materials Science — Materials Chemistry

A Review on Hardfacing, Process Variables, Challenges, and Future Works Hardfacing is an efficient and economical surfacing technique widely used by heavy industries to remediate worn components in service or to enhance the component’s wear characteristics components prior to use. Efficient hardfacing for any targeted application requires precise consideration and understanding of the deposition process, consumables, and substrates. It is also essential to understand the process variables and issues that can occur during the deposition processes, such as dilution and defects in the deposit, including residual stress-induced cracking. Significant research has been published over many years on several aspects of hardfacing, primarily focusing on abrasive wear, corrosion, and impact characterisation using different welding methods and alloy compositions. This paper primarily focuses on reviewing the prior hardfacing literature to systematically summarise the considerations and selection criteria for hardfacing processes and materials. It also presents a discussion on key process variables, such as welding parameters and number of surfacing layers, highlighting their influences during the hardfacing deposition procedure. This paper further discusses issues and challenges in hardfacing practices, such as dilution and cracking. One significant issue investigated is the thermal damage to high-strength steel substrates, with the measurement and characterisation of the damage being key elements. The focus of this investigation is to discuss the optimisation of hardfacing high-strength steel substrates and to communicate potential research areas and prospective applications in the hardfacing industry. Hardfacing ; Consumables ; Welding ; Abrasive ; Deposition (geology) ; Metallurgy ; Process (computing) ; Materials science ; Process engineering ; Computer science ; Engineering Metal Alloys Wear and Properties ; Advanced materials and composites ; High Entropy Alloys Studies
Authors: Daniel Geiszler | Daniel A. Polasky | Fengchao Yu | Alexey I. Nesvizhskii
Source: Nature Communications (article, 2023-07-12)
Field: Chemistry — Spectroscopy

Detecting diagnostic features in MS/MS spectra of post-translationally modified peptides Post-translational modifications are an area of great interest in mass spectrometry-based proteomics, with a surge in methods to detect them in recent years. However, post-translational modifications can introduce complexity into proteomics searches by fragmenting in unexpected ways, ultimately hindering the detection of modified peptides. To address these deficiencies, we present a fully automated method to find diagnostic spectral features for any modification. The features can be incorporated into proteomics search engines to improve modified peptide recovery and localization. We show the utility of this approach by interrogating fragmentation patterns for a cysteine-reactive chemoproteomic probe, RNA-crosslinked peptides, sialic acid-containing glycopeptides, and ADP-ribosylated peptides. We also analyze the interactions between a diagnostic ion's intensity and its statistical properties. This method has been incorporated into the open-search annotation tool PTM-Shepherd and the FragPipe computational platform. Proteomics ; Computational biology ; Posttranslational modification ; Computer science ; Fragmentation (computing) ; Mass spectrometry ; Shotgun proteomics ; Database search engine ; Cysteine ; Proteogenomics ; Peptide ; Chemistry ; Biochemistry ; Biology ; Search engine ; Genomics ; Chromatography ; Genome ; Information retrieval Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Bofeng Shi | Turab Lookman | Dezhen Xue
Source: Materials Genome Engineering Advances (article, 2023-11-13)
Field: Materials Science — Materials Chemistry

Multi‐objective optimization and its application in materials science Abstract Optimizing more than one property is inevitable in designing new materials; however, some properties are usually improved at the expense of others. Multi‐objective optimization methods in engineering and computer science have proven to be an effective means to optimize several different properties simultaneously. Here, we reviewed these approaches including scalarization, evolutionary algorithms, and especially Bayesian optimization. Their promising applications to a number of materials problems are also discussed in the paper. Bayesian optimization ; Computer science ; Property (philosophy) ; Engineering optimization ; Multi-objective optimization ; Optimization problem ; Mathematical optimization ; Artificial intelligence ; Machine learning ; Algorithm ; Mathematics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Durga Prasad Pabba | M. Satthiyaraju | Ananthakumar Ramasdoss | P. Sakthivel | N. Chidhambaram | Shanmuga Sundar Dhanabalan | Carolina Venegas Abarzúa | Mauricio J. Morel | R. Udayabhaskar | Ramalinga Viswanathan Mangalaraja | Radhamanohar Aepuru | Sathish‐Kumar Kamaraj | Praveen Kumar Murugesan | Arun Thirumurugan
Source: Micromachines (review, 2023-06-20)
Field: Materials Science — Materials Chemistry

MXene-Based Nanocomposites for Piezoelectric and Triboelectric Energy Harvesting Applications Due to its superior advantages in terms of electronegativity, metallic conductivity, mechanical flexibility, customizable surface chemistry, etc., 2D MXenes for nanogenerators have demonstrated significant progress. In order to push scientific design strategies for the practical application of nanogenerators from the viewpoints of the basic aspect and recent advancements, this systematic review covers the most recent developments of MXenes for nanogenerators in its first section. In the second section, the importance of renewable energy and an introduction to nanogenerators, major classifications, and their working principles are discussed. At the end of this section, various materials used for energy harvesting and frequent combos of MXene with other active materials are described in detail together with the essential framework of nanogenerators. In the third, fourth, and fifth sections, the materials used for nanogenerators, MXene synthesis along with its properties, and MXene nanocomposites with polymeric materials are discussed in detail with the recent progress and challenges for their use in nanogenerator applications. In the sixth section, a thorough discussion of the design strategies and internal improvement mechanisms of MXenes and the composite materials for nanogenerators with 3D printing technologies are presented. Finally, we summarize the key points discussed throughout this review and discuss some thoughts on potential approaches for nanocomposite materials based on MXenes that could be used in nanogenerators for better performance. MXenes ; Triboelectric effect ; Nanogenerator ; Nanotechnology ; Energy harvesting ; Materials science ; Flexibility (engineering) ; Nanocomposite ; Mechanical engineering ; Piezoelectricity ; Engineering ; Energy (signal processing) ; Physics MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication