jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Buyue Zhang | Jintao Wang | Shuhui Jiang | Meng Yuan | Xinyu Chen
Source: Micromachines (article, 2024-12-05)
Field: Materials Science — Polymers and Plastics

Full Spectrum Electrochromic WO3 Mechanism and Optical Modulation via Ex Situ Spectroscopic Ellipsometry: Effect of Li+ Surface Permeation Tungsten oxide (WO<sub>3</sub>) electrochromic devices are obtaining increasing interest due to their color change and thermal regulation. However, most previous work focuses on the absorption or transmission spectra of materials, rather than the optical parameters evolution in full spectrum in the electrochromic processes. Herein, we developed a systematic protocol of ex situ methods to clarify the evolutions of subtle structure changes, Raman vibration modes, and optical parameters of WO<sub>3</sub> thin films in electrochromic processes as stimulated by dosage-dependent Li<sup>+</sup> insertion. We obtained the below information by ex situ spectroscopic ellipsometry. (1) Layer-by-layer Li<sup>+</sup> embedding mechanism demonstrated by individual film thickness analysis. (2) The details of its optical leap in the Brillouin zone in the full spectral. (3) The optical constants varied with the Li<sup>+</sup> insertion in the ultraviolet, visible, and near-infrared bands, demonstrating the potential for applications in chip fabrication, deep-sea exploration, and optical measurements. (4) Simulated angular modulation laws of WO<sub>3</sub> films for full spectra in different Li<sup>+</sup> insertion states. This ex situ method to study the optical properties of electrochromic devices are important for monitoring phase transition kinetics, the analysis of optical leaps, and the study of ion diffusion mechanisms and the stoichiometry-dependent changes in optical constants over the full spectral. This work shows that electrochromic films in Li<sup>+</sup> surface permeation can be applied in the field of zoom lenses, optical phase modulators, and other precision optical components. Our work provides a new solution for the development of zoom lenses and a new application scenario for the application of electrochromic devices. Electrochromism ; Materials science ; Optoelectronics ; Tantalum pentoxide ; Raman spectroscopy ; Electrochromic devices ; Optics ; Thin film ; Chemistry ; Nanotechnology ; Electrode Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Advanced Memory and Neural Computing
Authors: Shashi Prakash Dwivedi | Shilpa Pahwa | Amit Dutt | K. Saritha | B Rajalakshmi | Raghad Ahmed
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

RETRACTED: Revolutionizing Surface Enhancement: Microwave-Assisted Cladding of Ni-Boron Nitride Mixture onto SS-304 Following the publication of the Retraction notice , this article was formally retracted on 3 April 2026. Boron nitride ; Cladding (metalworking) ; Materials science ; Microwave ; Boron ; Nitride ; Metallurgy ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Chemistry ; Engineering ; Layer (electronics) ; Telecommunications Microwave-Assisted Synthesis and Applications ; Advanced ceramic materials synthesis ; Intermetallics and Advanced Alloy Properties
Authors: Rana Said | Asma Ghazzy | Ashok K. Shakya | Afnan Al‐Hunaiti
Source: Bioanalysis (review, 2024-11-26)
Field: Materials Science — Materials Chemistry

Iron oxide nanozymes as versatile analytical tools: an overview of their application as detection technique Iron oxide nanozymes (IONzymes) have become fundamental components in various analyte detection methodologies such as colorimetric, electrochemistry, fluorescence and luminescence. Their tunability, stability and the possibility of modification, alongside their ability to mimic the catalytic properties of natural enzymes like peroxidase, render them invaluable in analytical chemistry. This review explores the diverse applications of IONzymes across analytical chemistry, with a particular highlighting on their roles in different detection techniques and their potential in biomedical and diagnostic applications. This information would be valuable for researchers and practitioners in the fields of analytical chemistry, biochemistry, biotechnology and materials science who are interested in applying IONzymes in their work. In essence, this review article on iron oxide nanozymes in analytical chemistry would serve as a valuable resource for researchers, educators and industry professionals, offering insights, guidance and inspiration for further study and application of this promising class of nanomaterials. Nanotechnology ; Chemistry ; Nanomaterials ; Biochemical engineering ; Computer science ; Materials science ; Engineering Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Ahmed S. Abou-Elyazed | Xiaolin Li | Jing Meng
Source: Molecules (article, 2024-11-09)
Field: Chemistry — Inorganic Chemistry

Engineering Ion Affinity of Zr-MOF Hybrid PDMS Membranes for the Selective Separation of Na+/Ca2+ Ion-selective separation, especially Na<sup>+</sup>/Ca<sup>2+</sup> separation, is of significant importance in the realms of biomimetic research and the fabrication of biomimetic devices, underscoring the pivotal role that sodium and calcium ions play in cellular metabolism. However, the analogous ionic radii and charge densities shared by sodium and calcium ions significantly impede their effective discrimination, presenting formidable challenges for the precise engineering of ion separation materials, such as separation membranes. In this study, a polydimethylsiloxane (PDMS) separation membrane hybridized with zirconium-based metal-organic frameworks (UiO-66, UiO-66-NO<sub>2</sub> and UiO-66-NH<sub>2</sub>) was constructed. Through the meticulous design of the MOF functional groups, the material's affinity for specific ions was modulated, thereby achieving efficient Na<sup>+</sup>/Ca<sup>2+</sup> separation. Notably, the PDMS integrated with amino-modified Zr-MOF exhibited an efficacious selective separation of Na<sup>+</sup> and Ca<sup>2+</sup> ions. The interaction between the amino group of UiO-66-NH<sub>2</sub> and Ca<sup>2+</sup> gave rise to the observed superior selectivity toward Ca<sup>2+</sup> cations and enhanced separation efficiencies of up to 64% compared to pristine PDMS for UiO-66-NH<sub>2</sub>-embedded membranes. Membrane ; Gas separation ; Materials science ; Chemical engineering ; Ion ; Chemistry ; Organic chemistry ; Engineering ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Membrane-based Ion Separation Techniques ; Chemical Synthesis and Characterization
Authors: Heloise Ribeiro de Barros | Maíra Theisen | Maria Clara da Silva Durigon | Daiani C. Leite | Leandro Piovan | Izabel C. Riegel‐Vidotti
Source: ChemCatChem (article, 2024-08-12)
Field: Materials Science — Biomaterials

Smart Materials for Biocatalysis Regulation through Thermoresponsive Polymers Abstract Temperature‐responsive biocatalytic hybrid materials offer several advantages, such as improved stability, enhanced catalytic efficiency, and biocatalysts longer lifespan. Combining enzymes with thermoresponsive polymers in a strategically manner allows a smarter modulation of enzyme activity in response to temperature changes. Thermoresponsive materials can act as protective barriers for enzymes or enable controlled exposure and release depending on temperature variations, expanding enzyme applications in diverse environments. This review aims to comprehensively present the design strategies for enzyme‐polymer hybrid materials with thermoresponsive properties, and to address the advantages, applications, and challenges involved for a rational control of biocatalytic systems. The study emphasizes the importance of creating stimuli‐responsive biocatalytic hybrid materials for diverse applications, ranging from controlled drug delivery to industrial catalysis. Furthermore, we outline key research opportunities and future perspectives for studies within this scope. Rational design ; Nanotechnology ; Biocatalysis ; Scope (computer science) ; Smart polymer ; Biochemical engineering ; Materials science ; Polymer ; Catalysis ; Computer science ; Chemistry ; Organic chemistry ; Engineering biodegradable polymer synthesis and properties ; Enzyme Catalysis and Immobilization ; Electrospun Nanofibers in Biomedical Applications
Authors: Yin Shi | Xinyang Pan | Xudong Zhu | Tianyu Gao | Haochong Zhang | Feng Wu | Lixin He
Source: Machine Learning Science and Technology (article, 2024-10-30)
Field: Materials Science — Materials Chemistry

Towards harmonization of SO(3)-equivariance and expressiveness: a hybrid deep learning framework for electronic-structure Hamiltonian prediction Abstract Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the non-linear expressive capability of networks remains unsolved. To navigate the harmonization between SO(3)-equivariance and expressiveness, we propose HarmoSE, a deep learning method synergizing two distinct categories of neural mechanisms as a two-stage encoding and regression framework. The first stage corresponds to group theory-based neural mechanisms with inherent SO(3)-equivariant properties prior to the parameter learning process, while the second stage is characterized by a non-linear 3D graph Transformer network we propose, featuring high capability on non-linear expressiveness. Their combination lies in the point that, the first stage predicts baseline Hamiltonians with abundant SO(3)-equivariant features extracted, assisting the second stage in empirical learning of equivariance; and in turn, the second stage refines the first stage’s output as a fine-grained prediction of Hamiltonians using powerful non-linear neural mappings, compensating for the intrinsic weakness on non-linear expressiveness capability of mechanisms in the first stage. Our method enables precise, generalizable predictions while capturing SO(3)-equivariance under rotational transformations, and achieves state-of-the-art performance in Hamiltonian prediction tasks under multiple mean absolute error (MAE) metrics, such as the average MAE across all samples and matrix elements, the MAE for challenging samples, the MAE for different Hamiltonian blocks, and the MAE for the challenging blocks. It also demonstrates significant improvements in accuracy for downstream quantities, such as occupied orbital energy and the electronic wavefunction, as measured by MAE and cosine similarity, respectively. Harmonization ; Hamiltonian (control theory) ; Artificial intelligence ; Computer science ; Theoretical computer science ; Mathematics ; Mathematical optimization ; Physics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Protein Structure and Dynamics
Authors: Celia Adjal | Nabila Guechtouli | Vicente Timón | Francisco Colmenero | Dalila Hammoutène
Source: Molecules (article, 2024-07-02)
Field: Chemistry — Inorganic Chemistry

Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants Copper squarate is a metal-organic framework with an oxo-carbonic anion organic linker and a doubly charged metal mode. Its structure features large channels that facilitate the adsorption of relatively small molecules. This study focuses on exploring the potential of adsorbing small pollutants, primarily greenhouse gases, with additional investigations conducted on larger pollutants. The objective is to comprehend the efficacy of this new material in single and multiple molecular adsorption processes using theoretical methods based on density functional theory. Furthermore, we find that the molecular adsorption energies range from 3.4 KJ∙mol<sup>-1</sup> to 63.32 KJ∙mol<sup>-1</sup> depending on the size and number of adsorbed molecules. An exception is noted with an unfavorable adsorption energy value of 47.94 KJ∙mol<sup>-1</sup> for 4-nitrophenol. More importantly, we demonstrate that water exerts an inhibitory effect on the adsorption of these pollutants, distinguishing copper squarate as a rare MOF with hydrophilic properties. The Connolly surface was estimated to give a more accurate idea of the volume and surface accessibility of copper squarate. Finally, using Monte Carlo simulations, we present a study of adsorption isotherms for individual molecules and molecules mixed with water. Our results point out that copper squarate is an efficient adsorbent for small molecular pollutants and greenhouse gases. Adsorption ; Copper ; Chemistry ; Pollutant ; Molecule ; Density functional theory ; Inorganic chemistry ; Physical chemistry ; Organic chemistry ; Computational chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Boron and Carbon Nanomaterials Research
Authors: Anup Basnet Chetry
Source: European Journal of Chemistry (article, 2024-12-31)
Field: Chemistry — Organic Chemistry

Cutting-edge bioorthogonal chemistry: Innovations, practical applications, and emerging trends Bioorthogonal chemistry has emerged as a pivotal field in molecular science, offering transformative tools for applications in drug discovery, imaging, and molecular biology. This review provides a comprehensive analysis of recent advancements in bioorthogonal chemistry, emphasizing key innovations, practical applications, and future research directions. We explore state-of-the-art bioorthogonal reactions, including Staudinger ligation, strain-promoted azide-alkyne cycloaddition (SPAAC), and tetrazine ligation, detailing their mechanisms, advantages, and limitations. The review highlights significant innovations such as novel fluorogenic probes, improved catalysts, and enhanced reaction conditions that have expanded the utility and efficiency of these reactions. Practical applications are examined, showing how these advances have revolutionized fields like live-cell imaging, targeted drug delivery, and molecular labeling. Looking to the future, we discuss emerging trends and potential research avenues, including the integration of bioorthogonal chemistry with other advanced technologies and the development of new reaction methodologies. This review provides a detailed overview of the current state of bioorthogonal chemistry and outlines its future potential, serving as a valuable resource for researchers and practitioners in the field. Bioorthogonal chemistry ; Chemistry ; Nanotechnology ; Tetrazine ; Click chemistry ; Transformative learning ; Computer science ; Combinatorial chemistry ; Organic chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Michael Tynes | Michael G. Taylor | Jan Janßen | Daniel J. Burrill | Danny Pérez | Ping Yang | Nicholas Lubbers
Source: Digital Discovery (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Linear graphlet models for accurate and interpretable cheminformatics The surprising effectiveness of topology in the chemical sciences: graphlets in our open-source library, , provide accurate white-box 2D chemical property prediction. Cheminformatics ; Property (philosophy) ; Computer science ; Machine learning ; Open source ; Artificial intelligence ; Data mining ; Data science ; Chemistry ; Software ; Computational chemistry ; Programming language ; Epistemology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Bioinformatics and Genomic Networks
Authors: Chinmay A. Shukla | Roja P. Moghadam | Siddharth V. Patwardhan | Vivek V. Ranade
Source: ACS Sustainable Chemistry & Engineering (article, 2024-06-21)
Field: Materials Science — Materials Chemistry

Feasibility and Advantages of Continuous Synthesis of Bioinspired Silica Using CO<sub>2</sub> as an Acidifying Agent In this work, we present a method for the continuous synthesis of bioinspired porous silica (BIS) particles using carbon dioxide (CO<sub>2</sub>) as an acidifying agent. Typical BIS synthesis uses strong mineral acids (e.g., HCl) to initiate the hydrolysis and subsequent condensation reactions. The use of strong acids leads to challenges in controlling the reaction pH. The synthesis approach proposed in this work offers for the first time CO<sub>2</sub> as an attractive alternative for the synthesis of BIS and demonstrates the continuous process. The developed method leverages the mild acidic and the self-buffering nature of the CO<sub>2</sub> combined with additional options for controlling mass transfer rates to facilitate enhanced control of pH, which is crucial for controlling the properties of synthesized BIS. Proof of concept experiments conducted in continuous mode demonstrated a yield of over 70% and a surface area exceeding 500 m<sup>2</sup>/g. These results indicate the successful synthesis of BIS using CO<sub>2</sub> with properties in the desired range. The enhanced pH control offered by this CO<sub>2</sub>-based process will facilitate the implementation of a sustainable and robust continuous process for BIS synthesis. Nanotechnology ; Biomimetic synthesis ; Chemistry ; Materials science ; Chemical engineering ; Combinatorial chemistry ; Organic chemistry ; Engineering Mesoporous Materials and Catalysis ; Diatoms and Algae Research ; Calcium Carbonate Crystallization and Inhibition
Authors: Andrew G. Ewing
Source: Faraday Discussions (article, 2024-12-13)
Field: Chemistry — Electrochemistry

New horizons in nanoelectrochemistry: concluding remarks The aim of this paper is to overview the meeting on New horizons in nanoelectrochemistry held at Nanjing University in China in October 2024 and to give some perspective to the work presented. This paper is based on my summary talk and breaks down the subjects in the following areas of nanoelectrochemistry presented at the meeting: nanowires, nanonets, and nanoarrays; nanopores; nanopipettes; spectroelectrochemistry, scanning ion-conductance microscopy and light-active processes at nanointerfaces; scanning electrochemical microscopy and scanning electrochemical cell microscopy; and nanosensors. I end with some discussion of online meetings and where the field might go including artificial intelligence and by asking AI to define the challenges and future of nanoelectrochemistry. New horizons ; Geology ; Astrobiology ; Earth science ; Physics ; Astronomy Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Electrocatalysts for Energy Conversion
Authors: Greg Brewer | C. Brewer | Ray J. Butcher | Peter Y. Zavalij
Source: Molecules (article, 2024-03-16)
Field: Chemistry — Organic Chemistry

Selective Generation of Aldimine and Ketimine Tautomers of the Schiff Base Condensates of Amino Acids with Imidazole Aldehydes or of Imidazole Methanamines with Pyruvates—Isomeric Control with 2- vs. 4-Substituted Imidazoles The Schiff base condensation of 5-methyl-4-imidazole carboxaldehyde, 5Me4ImCHO, and the anion of an amino acid, H<sub>2</sub>N-CH(R)CO<sub>2</sub><sup>-</sup> (R = -CH<sub>3</sub>, -CH(CH<sub>3</sub>)<sub>2</sub> and -CH<sub>2</sub>CH(CH<sub>3</sub>)<sub>2</sub>), gives the aldimine tautomer, Im-CH=N-CH(R)CO<sub>2</sub><sup>-</sup>, while that of 5-methylimidazole-4-methanamine, 5MeIm-4-CH<sub>2</sub>NH<sub>2</sub>, with a 2-oxocarboxylate anion, R-C(O)-CO<sub>2</sub><sup>-</sup>, gives the isomeric ketimine tautomer, Im-CH<sub>2</sub>-N=C(R)CO<sub>2</sub><sup>-</sup>. All are isolated as the neutral nickel(II) complexes, NiL<sub>2</sub>, and are characterized by single crystal structure determination, IR, and positive ion ESI MS. In the cases of the 4 substituted imidazoles, either 5MeIm-4-CHO or 5MeIm-4-CH<sub>2</sub>NH<sub>2</sub>, both the aldimine and ketimine complexes are isolated cleanly with no evidence of an equilibrium between the two tautomers under the experimental conditions. The aldimines are blue while the tautomeric ketimines are green. In contrast, for the 2-substituted imidazoles, with either Im-2-CHO or Im-2-CH<sub>2</sub>NH<sub>2</sub>, the isolated product from the Schiff base condensation is the ketimine, which in the solid is green, as observed for the 4-isomer. These results suggest that for the 2-substituted imidazoles, there is a facile equilibrium between the aldimine and ketimine tautomers, and that the ketimine form is the thermodynamically favored tautomer. The aldimine tautomers of the 4-substituted imidazoles have three stereogenic centers, the nickel (Δ or Ʌ) and the two alpha carbon atoms (R or S). The observed pair of enantiomers is the ɅRR/ΔSS enantiomeric pair, suggesting that this pair is lower in energy than the others and that this is in general the preferred chiral correlation in these complexes. Tautomer ; Aldimine ; Chemistry ; Imidazole ; Schiff base ; Medicinal chemistry ; Enantiomer ; Condensation reaction ; Stereochemistry ; Organic chemistry ; Catalysis Supramolecular Chemistry and Complexes ; Carbon dioxide utilization in catalysis ; Chemical Synthesis and Analysis
Authors: Mustapha Driouech | Caterina Cocchi | Muhammad Sufyan Ramzan
Source: Scientific Reports (article, 2024-10-06)
Field: Materials Science — Materials Chemistry

Air stability of monolayer WSi2N4 in dark and bright conditions Two-dimensional materials with chemical formula MA<sub>2</sub>Z<sub>4</sub> are a promising class of materials for optoelectronic applications. To exploit their potential, their stability with respect to air pollution has to be analyzed under different conditions. In a first-principle study based on density functional theory, we investigate the adsorption of three common environmental gas molecules (O<sub>2</sub>, H<sub>2</sub>O, and CO<sub>2</sub>) on monolayer WSi<sub>2</sub>N<sub>4</sub>, an established representative of the MA<sub>2</sub>Z<sub>4</sub> family. The computed adsorption energies, charge transfer, and projected density of states of the polluted monolayer indicate a relatively weak interaction between substrate and molecules resulting in an ultrashort recovery time of the order of nanoseconds. O<sub>2</sub> and water introduce localized states in the upper valence region but do not alter the semiconducting nature of WSi<sub>2</sub>N<sub>4</sub> nor its band-gap size apart from a minor variation of a few tens of meV. Exploring the same scenario in the presence of photogenerated electrons and holes, we do not notice any substantial difference except for O<sub>2</sub> chemisorption when negative charge carriers are in the system. In this case, monolayer WSi<sub>2</sub>N<sub>4</sub> exhibits signs of irreversible oxidation, testified by an adsorption energy of -5.5 eV leading to an infinitely long recovery time, a rearrangement of the outermost atomic layer bonding with the pollutant, and n-doping of the system. Our results indicate stability of WSi<sub>2</sub>N<sub>4</sub> against H<sub>2</sub>O and CO<sub>2</sub> in both dark and bright conditions, suggesting the potential of this material in nanodevice applications. Monolayer ; Chemisorption ; Adsorption ; Molecule ; Doping ; Charge density ; Chemistry ; Chemical physics ; Electron ; Materials science ; Physics ; Nanotechnology ; Physical chemistry ; Optoelectronics ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques