Chemistry Science Research Articles

Soft-oxometalates (SOMs): crafting the pillars of a sustainable future

Soft-oxometalates as a tool of chemical science for designing sustainable solutions.

Lateral nanoarchitectonics from nano to life: ongoing challenges in interfacial chemical science

The construction of functional structures within a single plane still has a lot of challenges. This review article will help us find new groundbreaking directions in lateral nanoarchitectonics toward advanced functional material organization.

Beyond theory-driven discovery: introducing hot random search and datum-derived structures.

Data-driven methods have transformed the prospects of the computational chemical sciences, with machine-learned interatomic potentials (MLIPs) speeding up calculations by several orders of magnitude. I reflect on theory-driven, as opposed to data-driven, discovery based on ab initio random structure searching (AIRSS), and then introduce two new methods that exploit machine-learning acceleration. I show how long high-throughput anneals, between direct structural relaxation, enabled by ephemeral data-derived potentials (EDDPs), can be incorporated into AIRSS to bias the sampling of challenging systems towards low-energy configurations. Hot AIRSS (hot-AIRSS) preserves the parallel advantage of random search, while allowing much more complex systems to be tackled. This is demonstrated through searches for complex boron structures in large unit cells. I then show how low-energy carbon structures can be directly generated from a single, experimentally determined, diamond structure. An extension to the generation of random sensible structures, candidates are stochastically generated and then optimised to minimise the difference between the EDDP environment vector and that of the reference diamond structure. The distance-based cost function is captured in an actively learned EDDP. Graphite, small nanotubes and caged, fullerene-like, structures emerge from searches using this potential, along with a rich variety of tetrahedral framework structures. Using the same approach, the pyrope, Mg3Al2(SiO4)3, garnet structure is recovered from a low-energy AIRSS structure generated in a smaller unit cell with a different chemical composition. The relationship of this approach to modern diffusion-model-based generative methods is discussed.

Prediction rigidities for data-driven chemistry.

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the training efficiency whilst guaranteeing interpretability and transferability. In this work, we demonstrate the wide utility of prediction rigidities, a family of metrics derived from the loss function, in understanding the robustness of ML model predictions. We show that the prediction rigidities allow the assessment of the model not only at the global level, but also on the local or the component-wise level at which the intermediate (e.g. atomic, body-ordered, or range-separated) predictions are made. We leverage these metrics to understand the learning behavior of different ML models, and to guide efficient dataset construction for model training. We finally implement the formalism for a ML model targeting a coarse-grained system to demonstrate the applicability of the prediction rigidities to an even broader class of atomistic modeling problems.

Recent advances in selective mono-/dichalcogenation and exclusive dichalcogenation of C(sp2)-H and C(sp3)-H bonds.

Organochalcogen compounds are prevalent in numerous natural products, pharmaceuticals, agrochemicals, polymers, biological molecules and synthetic intermediates. Direct chalcogenation of C-H bonds has evolved as a step- and atom-economical method for the synthesis of chalcogen-bearing compounds. Nevertheless, direct C-H chalcogenation severely lags behind C-C, C-N and C-O bond formations. Moreover, compared with the C-H monochalcogenation, reports of selective mono-/dichalcogenation and exclusive dichalcogenation of C-H bonds are relatively scarce. The past decade has witnessed significant advancements in selective mono-/dichalcogenation and exclusive dichalcogenation of various C(sp2)-H and C(sp3)-H bonds via transition-metal-catalyzed/mediated, photocatalytic, electrochemical or metal-free approaches. In light of the significance of both mono- and dichalcogen-containing compounds in various fields of chemical science and the critical issue of chemoselectivity in organic synthesis, the present review systematically summarizes the advances in these research fields, with a special focus on elucidating scopes and mechanistic aspects. Moreover, the synthetic limitations, applications of some of these processes, the current challenges and our own perspectives on these highly active research fields are also discussed. Based on the substrate types and C-H bonds being chalcogenated, the present review is organized into four sections: (1) transition-metal-catalyzed/mediated chelation-assisted selective C-H mono-/dichalcogenation or exclusive dichalcogenation of (hetero)arenes; (2) directing group-free selective C-H mono-/dichalcogenation or exclusive dichalcogenation of electron-rich (hetero)arenes; (3) C(sp3)-H dichalcogenation; (4) dichalcogenation of both C(sp2)-H and C(sp3)-H bonds. We believe the present review will serve as an invaluable resource for future innovations and drug discovery.

Digital chemistry: navigating the confluence of computation and experimentation – definition, status quo, and future perspective

Digital chemistry represents a transformative approach integrating computational methods, digital data, and automation for chemical sciences. Digital toolkits were used to simulate, predict, accelerate, and analyze chemical processes and properties.

The role of the chemical sciences in ‘decarbonizing’ the conversion of energy and industrial and agricultural emissions

The role of the chemical sciences in ‘decarbonizing’ the conversion of energy and industrial and agricultural emissions

Design of Chemistry Popular Science Courses for Primary and Secondary School Students across Various Ages under the “Double Reduction” Policy: A Case Study of Nankai University’s Chemistry Science Popularization Base

Design of Chemistry Popular Science Courses for Primary and Secondary School Students across Various Ages under the “Double Reduction” Policy: A Case Study of Nankai University’s Chemistry Science Popularization Base

A Detailed Review on Sustainable Engineering Methods Integrated with Waste Management Practices

Environmental engineering is a broad field that considers the complex interactions between natural issues and human action to make long-term arrangements and provide solutions. Natural designing uses many principles from the field of chemistry science, material technology, and other research to analyse and carry out strategies for resource conservation, protecting the environment, and the minimization of contaminated particles and polluting substances. The focus of the paper is on the sustainable and waste management practices that can reduce the undesirable effects such as carbon prints on the environment. the framework has been designed to attract more and more industries and management to achieve the sustainable growth of the sector. The key objectives of remediation activities are to safeguard public health, repair harmed ecosystems, and encourage the long-term, sustainable use of contaminated land or that area. Environmental engineering will continue to be essential in helping to shape a more sustainable relationship between humans and the natural world as society faces constantly shifting ecological issues and all the challenges related to the environment.

Collective protection measures against contamination according to NATO requirements

The review article deals with the current issue of collective protection, including collectiveprotection against contamination. A breakdown by purpose and basic equipment for use incontamination conditions is presented. Based on NATO documents, functional and operationalrecommendations are made.Keywords: chemical sciences, security sciences, weapons of mass destruction, collective protection

Preface: 3rd International Conference on Green Environmental Materials and Food Engineering (GEMFE 2023)

We gratefully acknowledge the presence of all participants on the 2023 3rd International Conference on Green Environmental Materials and Food Engineering (GEMFE 2023), which was successfully held during November 25-26, 2023 in Rome, Italy. GEMFE 2023 aimed to provide a platform for experts, scholars, engineers, technicians, and R&D personnel to share scientific research results and cutting-edge technologies, understand academic development trends, broaden research ideas, strengthen academic research, and promote cooperation in the industrialization of academic results.
 GEMFE 2023 will bring together innovative academics and industrial experts in the fields of environmental engineering, energy technology, green materials, chemical science, agricultural technology, and food engineering to a common forum. About 80 participants from academic, high-education institutes, and other organizations took part in the conference. The conference model was divided into two sessions, including oral presentations and keynote speeches. In the first part, some scholars, whose submissions were selected as the excellent papers, were given 10 minutes to perform their oral presentations one by one. Then in the second part, keynote speakers were each allocated 30-40 minutes to hold their speeches.
 I would like to express special gratitude to members of the conference committee and organizers of the conference. I would also like to thank the reviewers for their valuable time and advice which helped in improving the quality of the papers selected for presentation at the conference and for publication in the proceedings.
 GEMFE 2023 Conference Organizing Chair
 Rome, Italy

Extension of Beta Function and its Agricultural Applications

The first kind of Euler integral, known as the β-function, holds significant importance in various fields such as mathematics, engineering, statistics, and the chemical and physical sciences. Numerous extensions of the classical β-function can be found in the literature. In the realm of mathematics, the β-function plays a crucial role in addressing problems related to probability distribution, quantum mechanics, and fluid mechanics. This study aims to introduce new extensions of the β-function with a specific focus on their applications in agriculture. Additionally, the research delves into the applications of the β-function and explores various types of β-functions in conjunction with other special functions. The study further investigates additional extensions, properties, and mutual relationships, shedding light on recurrence relations and generating functions associated with the extended β-function.

Machine Learning Uncovers Natural Product Modulators of the 5-Lipoxygenase Pathway and Facilitates the Elucidation of Their Biological Mechanisms.

Machine learning (ML) models have made inroads into chemical sciences, with optimization of chemical reactions and prediction of biologically active molecules being prime examples thereof. These models excel where physical experiments are expensive or time-consuming, for example, due to large scales or the need for materials that are difficult to obtain. Studies of natural products suffer from these issues─this class of small molecules is known for its wealth of structural diversity and wide-ranging biological activities, but their investigation is hindered by poor synthetic accessibility and lack of scalability. To facilitate the evaluation of these molecules, we designed ML models that predict which natural products can interact with a particular target or a relevant pathway. Here, we focused on discovering natural products that are capable of modulating the 5-lipoxygenase (5-LO) pathway that plays key roles in lipid signaling and inflammation. These computational approaches led to the identification of nine natural products that either directly inhibit the activity of the 5-LO enzyme or affect the cellular 5-LO pathway. Further investigation of one of these molecules, deltonin, led us to discover a new cell-type-selective mechanism of action. Our ML approach helped deorphanize natural products as well as shed light on their mechanisms and can be broadly applied to other use cases in chemical biology.

Biomimetic Materials in Pediatric Dentistry: From Past to Future.

“Biomimetics” is the field of science that uses the natural system of synthesizing materials through biomimicry. This method can be widely used in dentistry for regeneration of dental structures and replacement of lost dental tissues. This is a review paper that states its scope, history, different fields of biomimetic dentistry, and its future conditions in India. With Biomimetic dentistry, only the damage and decay are removed from the teeth, and the final restoration is bonded to the remaining healthy natural tooth structure. The scope of biomimetic dentistry in India is enormous in the near future. It is the designing of biomaterials that simulates physical and mechanical properties of the lost tissue, thus providing an opportunity to introduce and change treatment modalities for the disease. Biomimetic dentistry is an interdisciplinary approach and has potential for transforming everyday dental practice. It brings the power of modern biological, chemical, and physical science to solve real clinical problems. Biomimetics provides a new strategy that translates our knowledge of biological structures and functions and creates new synthetic pathways to mimic biological processes.

The Fe-C diagram – History of its evolution

The evolution of concepts and methods of physical and chemical science that contributed to the formation of the Fe-C diagram during the previous centuries is considered. Despite the classical knowledge, there are still differences in the representation of the Fe-C diagram by scientists from different countries, in particular, the data of scientists from Germany, Poland, Ukraine, the USA, and Australia are somewhat mismatched. The authors tried to understand the reasons for this discrepancy. To conduct the research, general scientific methods of cognition were used: comparative analysis and synthesis, as well as a chronological one. It is claimed that the first studies of carbon content in steel were carried out in 1802. Further research development began in 1827–1829 when it was established that graphite is pure carbon. It is emphasized that further studies of carbon content in steel and cast iron are connected with attempts to create the first graphs of dependence on content and temperature. This, in turn, contributed to the development of the industrial revolution. It is believed that the first complete diagram was presented in 1897 by Roberts-Austen. Later, with the use of X-ray methods and microscopy, the Fe-C diagram gradually took on a new form. At the beginning of the 20th century, scientists actively proposed their phase diagrams. Studies conducted by scientists of different countries during 1909–1911 gained a consolidation, which was produced at the 6th Congress of the International Association for testing materials meeting into the unification of the names of phase transformations. Further research until the beginning of the Second World War was aimed at the creation of “pure” steel, that is, without harmful impurities, and clarifying the transformation temperatures. The period of the Great Depression in the USA and the war in Europe did not contribute to scientific research. At the same time, for the mass production of steel and cast iron, errors in critical points of a few degrees did not have a significant impact, that is, refining the temperatures of phase transformations were not considered appropriate. Today’s trend in scientific research is aimed at solving environmental problems caused by the industrial revolution.

MOF-Derived Trifunctional High Entropy Sulfides as an Electrocatalyst for Alkaline Unitized Regenerative Fuel Cell Application

Electrochemical devices such as electrolyzers (EL), fuel cells (FC), metal-air batteries (MAB), and unitized regenerative fuel cells (URFC) are key components in our drive toward a renewable energy-based power infrastructure. The potential scale of these devices requires the usage of catalytic materials that exhibit not only excellent catalytic activity but also commendable durability. Conventional precious metal catalysts such as Pt, Ir, Rh, Ru, and Pd are utilized for variable deployments during electrocatalysis. 1 Recent trends in alloying, tuning the band structure, nanosizing of particles, and application of earth-abundant transition metals, have immensely increased the economic feasibility and practical applications of a new genre of electrochemical devices. 2 Here, strategically designed materials, such as metal-organic frameworks (MOF), offers a new route for synthesizing the alloys and their derivatives with high porosities and excellent catalytic activity. 3 High entropy alloys (HEA) containing multiple (four or more) components of metallic oxides, sulfides, and phosphides have emerged as a new class of materials. Effects such as lattice distortion, entropy stabilization, cocktail effect, and formation of multiple oxidation states in such HEA enable access to multiple catalytic centers for catalyzing more than one small molecule activation reaction. 4 The current work focuses on the synthesis of FeCuCoMnNi-based high entropy sulfide (HES) via a unique MOF route. This HES material successfully demonstrates three distinct catalytic reactions: oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER). The surface morphology and phase of the HES can be critically curated via sulfurizing the multi-metal MOF precursor, which was monitored with a battery of surface characterization techniques. This HES displayed an impressive bifunctionality index of 0.80 V and 1.87 V for application in alkaline URFC (ORR/OER) and EL (HER/OER), where moderate to low overpotentials were observed for OER (η OER = 380 mV), ORR (η ORR = 420 mV), and HER (η HER = 260 mV). The superior electrochemical performance of this HES is attributed to the surface reconstruction mechanism upon the inclusion of transition metals such as Fe, Co, and Mn to Ni leading to the formation of the key Ni-OOH layer. Along with excellent performance, the HES exhibited good durability at +1.5 V vs. RHE up to 12 hours while retaining ~75% of the initial current density, indicating the presence of a high configurational entropy in the material. References Huynh, M., Ozel, T., Liu, C., Lau, E. C., & Nocera, D. G. 2017 Chemical science, 8(7), 4779-4794.Xu, J., Li, J., Xiong, D., Zhang, B., Liu, Y., Wu, K. H., ... & Liu, L. 2018 Chemical science, 9(14), 3470-3476.Karmakar, A., Kumar, N., Samanta, P., Desai, A. V., & Ghosh, S. K. 2016 Chemistry–A European Journal, 22(3), 864-868.Miracle, D. B., Miller, J. D., Senkov, O. N., Woodward, C., Uchic, M. D., & Tiley, J. 2014 Entropy, 16(1), 494-525 Figure 1

Nitric Oxide As a Signaling Molecule for Biofilm Formation and Dispersal in Mediated Electron Transfer Microbial Electrochemical Systems

With applications in bioremediation, biosensing, and bioenergy, microbial electrochemical systems are a rapidly growing, multidisciplinary field within biological, chemical, and materials science. Since these systems use living microorganisms as biocatalysts, it is important to understand how microbial physiology, namely biofilm formation, affects these electrochemical systems. Specifically, the literature lacks research that assesses the effects of biofilm on metabolic current output in mediated electron transfer systems. In this study, Rhodobacter capsulatus and Pseudomonas putida GPo1 were used as model, nonpathogenic strains that facilitate electron transfer via diffusible redox mediators. Nitric oxide has gained attention in biomedicine as a gaseous signaling molecule, which at sublethal concentrations may either augment or inhibit biofilm formation depending on the bacterial species. In R. capsulatus, nitric oxide treatment was associated with increased current yield and improved biofilm formation. However, in P. putida GPo1, nitric oxide treatment corresponded to significantly reduced current output, as well as biofilm dispersal. In addition to highlighting the use of electrochemical tools to assess the effects of nitric oxide in biofilm formation, these findings demonstrate that biofilm-based mediated electron transfer systems benefit from the increased electrochemical output and enhanced cell adhesion, which is promising for more robust applications compared to their planktonic counterparts. Figure 1

Research progress on chemical modifications of tyrosine residues in peptides and proteins.

The chemical modifications (CMs) of protein is an important technique in chemical biology, protein-based therapy, and material science. In recent years, there has been rapid advances in the development of CMs of peptides and proteins, providing new approaches for peptide and protein functionalization, as well as drug discovery. In this review, we highlight the methods for chemically modifying tyrosine (Tyr) residues in different regions, offering a comprehensive exposition of the research content related to Tyr modification. This review summarizes and provides an outlook on Tyr residue modification, aiming to offer readers assistance in the site-selective modification of macromolecules and to facilitate application research in this field.

Recent Advances in C–H Functionalization of Pyrenes

In recent years, transition metal-catalyzed C–H activation and site-selective functionalization have been considered to be valuable synthetic tactics to functionalize organic compounds containing multiple C–H bonds. Pyrene is one of the privileged and notorious polycyclic aromatic hydrocarbons. Pyrene and its derivatives have found applications in various branches of chemical sciences, including organic chemistry, chemical biology, supramolecular sciences, and material sciences. Given the importance of pyrene derivatives, several classical methods, including the C–H functionalization method, have been developed for synthesizing modified pyrene scaffolds. This review attempts to cover the recent developments in the area pertaining to the modification of the pyrene motif through the C–H activation process and the functionalization of C–H bonds present in the pyrene motif, leading to functionalized pyrenes.

The science of miracles - chemistry

The chemical experiment (laboratory or demonstration) motivates the study of chemistry as a field of science. Our earlier report has revealed the relationship between the scientific side of the chemical experiment and its attractiveness. The purpose of the current communication is to demonstrate the relation between the science of chemistry and its miracles, especially studying the second main group of the periodic system. The names of the selected experiments are wonderful, which excites the interest of learners: „Magical light”, „The Gin”, „Poppin candy”, „Snake of fire”, „Falling clouds”, „Jellyfishes”, „Cotton candy”, „Devil’s milkshake”. The selected experiments are not just miracles, but they also reveal the basic properties of the metals from the second main group of the periodic system and their compounds. These experiments are appropriate for a great variety of learners of different ages: pupils and students