Field Of Chemistry Research Articles

A Theoretical Study of Positively Curved Circulenes Embedded with Five-Membered Heterocycles: Structures and Inversions

Recently, polycyclic arenes with positive curvature have gained increasing significance in the field of material chemistry. This study specifically explores the inversion barriers of a series of positively curved circulenes by using five-membered heterocycles integrated into the backbone of primitive [5]circulenes and [6]circulenes. For hetero[5]circulenes, where one benzenoid ring is replaced by a heterocycle, the inversion barriers exhibit a strong correlation with the rotary angles of the heterocycles, and larger rotary angles result in lower inversion barriers. Additionally, the aromaticity of the circulene undergoes a significant reduction during the inversion process. As the number n of replaced rings increases, the inversion barriers can be adjusted, demonstrating an almost linear relationship with n. In the case of hetero[6]circulenes, molecules bearing heterocycles with small rotary angles also show positive curvatures. Furthermore, we examine the relationship between the radii of the fitted sphere for the circulenes and the inversion barriers, revealing an intriguing inverse proportionality between the fourth power of the radius and the inversion barrier. We anticipate that this research will offer a fresh perspective on studies related to positively curved polycyclic arenes.

Light-Triggered Droplet Gating Strategy Based on Janus Membrane Fabricated by Femtosecond Laser.

The characteristics of the directed transport of liquids based on Janus membranes play a crucial role in practical applications in energy, materials, physics, chemistry, medicine, biology, and other fields. Although extensive progress has been made, it is still difficult to realize the accurate controllability of liquid directional transmembrane transport. The current gating strategies for the directed transport of liquids based on Janus membranes still have some limitations: (a) using magnetic fluid may cause contamination due to the addition of new substances and (b) utilizing hydrophobicity/hydrophilicity conversion of titanium dioxide requires a long switching time (over 30 min). Herein, a strategy is proposed to precisely control liquid directional transport by altering the wettability of droplets on Janus films prepared by a femtosecond laser through photothermal effects. Infrared laser irradiation on Janus film coated with CNTs can effectively convert light energy into thermal energy, rapidly increase the surface temperature of Janus film, and change the wettability of the liquid on the film. Liquid transmembrane directional transport can be achieved within a few seconds without contaminating the transported liquid. The proposed gating strategy can enable the application of Janus membranes in various scenarios such as microchemical reactions, biological cell culture, and interface self-propulsion.

Uncertainty Based Machine Learning-DFT Hybrid Framework for Accelerating Geometry Optimization.

Geometry optimization is an important tool used for computational simulations in the fields of chemistry, physics, and material science. Developing more efficient and reliable algorithms to reduce the number of force evaluations would lead to accelerated computational modeling and materials discovery. Here, we present a delta method-based neural network-density functional theory (DFT) hybrid optimizer to improve the computational efficiency of geometry optimization. Compared to previous active learning approaches, our algorithm adds two key features: a modified delta method incorporating force information to enhance efficiency in uncertainty estimation, and a quasi-Newton approach based upon a Hessian matrix calculated from the neural network; the later improving stability of optimization near critical points. We benchmarked our optimizer against commonly used optimization algorithms using systems including bulk metal, metal surface, metal hydride, and an oxide cluster. The results demonstrate that our optimizer effectively reduces the number of DFT force calls by 2-3 times in all test systems.

Role of Pyrimidine Derivatives in the Treatment of Cancer

The study of the chemistry of pyrimidines is contributing to the expansion of research into the therapeutic applications of these compounds. In the field of medicinal chemistry, the sheer number of pyrimidine synthesis methods and reactions that are available opens up a world of possibilities. These investigations have been inspired by the fact that pyrimidines can be used as building blocks for a wide variety of compounds that have a physiological effect. The pyrimidine ring and its fused derivatives, which include pyrazolo[3,4-d]pyrimidine, pyrido[2,3-d]pyrimidine, quinazoline, and furo[2,3-d]pyrimidine, have garnered a great deal of attention due to the extensive variety of biological potential that they possess. In addition, fused pyrimidines are considered to be bioisosteres with purines. As a consequence of this, numerous substances, such as pyrimidine and derivatives of fused pyrimidine, have demonstrated promising anticancer potential. Pyrimidine compounds have been shown to possess a number of beneficial qualities, including antibacterial, anticancer, anti-inflammatory, antidiabetic, and analgesic effects. The purpose of this study is to shed light on the anticancer significance of certain fused pyrimidine derivatives and privileged pyrimidines through the use of various types of inhibition. Additionally, the study reveals structure-activity relationships and provides specifics regarding the synthetic compounds that were utilized in the construction of these scaffolds. The hope is that this research will assist medicinal chemists in the development of highly selective pyrimidine anticancer agents. The focus of this review article is on recent research on synthetic pyrimidine compounds that have anticancer effects. Additionally, the paper examines the chemistry and biological activities of pyrimidines.

A theoretical exploration of the influence of oxygen element on photo-induced behaviours for flavonoid derivatives with Me2N substitution

The exceptional properties of flavonoid derivatives are a great inspiration for our research. In the fields of medicine and chemistry, flavonoids present the superior ability to enhance non-specific immune function and humoral immune response. Herein, our primary focus lies in the theoretical exploration of the photo-induced characteristics exhibited by the novel Me2N-substituted flavonoid (MEF) fluorophore. Considering the potential photo-induced properties associated with chalcogen atomic electronegativity in photoexcitation, using density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we primarily pay attention to probing into photo-induced hydrogen bonding effects and concomitant charge reorganisation processes. Given changes in chemical geometries and the infrared (IR) vibrational shifts of three MEF derivatives (MEF-O, MEF-S and MEF-Se), we confirm that intramolecular hydrogen bonding should be strengthened by facilitating excited state intramolecular proton transfer (ESIPT) reactions. Particularly, the redistribution of charge further shows the ESIPT behaviour. By constructing potential energy curves (PECs) and identifying transitional reaction state (TS) structures, we ultimately validate the electronegativity-dependent ESIPT mechanisms of chalcogen elements in MEF derivatives. We sincerely hope that our work can accelerate future development and applications of flavonoid derivatives.

Combination of Ambient and High‐Temperature Beryllium Nitride Motifs in W2Be4N5 and W4Be8N9

Compounds of transition metals and beryllium have a wide range of applications, from everyday tools to high tech applications. Remarkably, no single ternary beryllium nitride with a transition metal is known. Here, we report on the synthesis and properties of the first transition metal nitridoberyllates, namely W2Be4N5 and W4Be8N9. Both compounds were synthesized in a high‐temperature high‐pressure approach from Be3N2 and W, using azide generated N2 as an oxidizing agent. The crystal structures, consisting of alternating layers of WN6 trigonal prisms and BeN4 tetrahedra, were elucidated by single‐crystal X‐ray diffraction (sc‐XRD). The separating nitridoberyllate layers show either ambient temperature (α‐Be3N2 type) or high temperature (β‐Be3N2 type) motifs. W2Be4N5 was further corroborated by infrared (IR), nuclear magnetic resonance (NMR) and UV‐VIS spectroscopy and vibrating sample magnetometry (VSM) measurements. The latter revealed a mixed valence with an intermediate oxidation state of 3.5 for the W atoms. Both, the synthesis of the first transition metal nitridoberyllates and the synthesis approach using elemental W pave the way to a new field of nitride chemistry.

Combination of Ambient and High-Temperature Beryllium Nitride Motifs in W2Be4N5 and W4Be8N9.

Compounds of transition metals and beryllium have a wide range of applications, from everyday tools to high tech applications. Remarkably, no single ternary beryllium nitride with a transition metal is known. Here, we report on the synthesis and properties of the first transition metal nitridoberyllates, namely W2Be4N5 and W4Be8N9. Both compounds were synthesized in a high-temperature high-pressure approach from Be3N2 and W, using azide generated N2 as an oxidizing agent. The crystal structures, consisting of alternating layers of WN6 trigonal prisms and BeN4 tetrahedra, were elucidated by single-crystal X-ray diffraction (sc-XRD). The separating nitridoberyllate layers show either ambient temperature (α-Be3N2 type) or high temperature (β-Be3N2 type) motifs. W2Be4N5 was further corroborated by infrared (IR), nuclear magnetic resonance (NMR) and UV-VIS spectroscopy and vibrating sample magnetometry (VSM) measurements. The latter revealed a mixed valence with an intermediate oxidation state of 3.5 for the W atoms. Both, the synthesis of the first transition metal nitridoberyllates and the synthesis approach using elemental W pave the way to a new field of nitride chemistry.

Feature attributions for water–solubility predictions obtained via artificial intelligence methods and chemists

Abstract The field of explainable artificial intelligence (AI) has garnered significant research interest. In particular, “feature attribution” in the field of chemistry has been focused upon. However, studies on comparisons of the relationship between AI- and human-based feature attributions when predicting the same outcome are scarce. Thus, this study aimed to investigate this relationship by comparing machine-learning-based feature attributions (graph neural networks and integrated gradients) with those of chemists (Hansch–Fujita method) considering the case of predicting water–solubility. The AI-based attributions were found to be similar to those of chemists despite their distinct origins.

Molecular quantum chemical data sets and databases for machine learning potentials

Abstract The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM) methods, which are often computationally intensive. Central to the success of ML models is the quality and comprehensiveness of the data sets on which they are trained. Quantum chemistry data sets and databases, comprising extensive information on molecular structures, energies, forces, and other properties derived from QM calculations, are crucial for developing robust and generalizable ML potentials.
In this review, we provide an overview of the current landscape of quantum chemical data sets and databases. We examine key characteristics and functionalities of prominent resources, including the types of information they store, the level of electronic structure theory employed, the diversity of chemical space covered, and the methodologies used for data creation. Additionally, an updatable resource is provided to track new data sets and databases at https://github.com/Arif-PhyChem/datasets_and_databases_4_MLPs. This resource also has the overview in a machine-readable database format with the Jupyter notebook example for analysis.
Looking forward, we discuss the challenges associated with the rapid growth of quantum chemical data sets and databases, emphasizing the need for updatable and accessible resources to ensure the long-term utility of them. We also address the importance of data format standardization and the ongoing efforts to align with the FAIR principles to enhance data interoperability and reusability. Drawing inspiration from established materials databases, we advocate for the development of user-friendly and sustainable platforms for these data sets and databases.

Electric Field-Induced Sequential Prototropic Tautomerism in Enzyme-like Nanopocket Created by Single Molecular Break Junction.

Mastering the control of external stimuli-induced chemical transformations with detailed insights into the mechanistic pathway is the key for developing efficient synthetic strategies and designing functional molecular systems. Enzymes, the most potent biological catalysts, efficiently utilize their built-in electric field to catalyze and control complex chemical reactions within the active site. Herein, we have demonstrated the interfacial electric field-induced prototropic tautomerization reaction in acylhydrazone entities by creating an enzymatic-like nanopocket within the atomically sharp gold electrodes using a mechanically controlled break junction (MCBJ) technique. In addition to that, the molecular system used here contains two coupled acylhydrazone reaction centers, hence demonstrating a cooperative stepwise electric field-induced reaction realized at the single molecular level. Furthermore, the mechanistic studies revealed a proton relay-assisted tautomerization showing the importance of external factors such as solvent in such electric field-driven reactions. Finally, single-molecule charge transport and energetics calculations of different molecular species at various applied electric fields using a polarizable continuum solvent model confirm and support our experimental findings. Thus, this study demonstrates that mimicking an enzymatic pocket using a single molecular junction's interfacial electric field as a trigger for chemical reactions can open new avenues to the field of synthetic chemistry.

Green synthesis of benzimidazole derivatives using copper(II)-supported on alginate hydrogel beads

The study addresses the challenge of developing sustainable and efficient catalytic systems for the synthesis of benzimidazole derivatives, which are of significant importance in the field of medicinal chemistry due to their diverse biological activities. The objective is to develop a recyclable and environmentally friendly catalyst utilizing copper(II)-loaded alginate hydrogel beads, which can facilitate the synthesis of these compounds while minimizing environmental impact. The preparation process entails crosslinking sodium alginate with copper(II) ions to form hydrogel beads, which are then washed and characterized through techniques such as scanning electron microscopy (SEM), Energy dispersive X-ray spectroscopy (EDX), Fourier Transform Infrared Spectroscopy (FTIR), X-ray diffraction (XRD), Inductively coupled plasma (ICP), and Zeta potential to analyses the morphology, composition and porosity of the beads. The catalytic performance is evaluated through recycling tests, which demonstrate the catalyst's ability to maintain selectivity and activity over multiple reaction cycles. The Cu(II)-Alg hydrogel beads were used for synthesizing substituted benzimidazole derivatives in a water-ethanol solvent at room temperature. This method offers significant advantages, including extremely mild reaction conditions, short reaction times (<1 h), high yields (70–94 %), and ease of processing. The most significant results indicate that the Cu(II)-alginate catalyst exhibits a high loading capacity and retains its catalytic efficiency for at least 3 cycles, thereby highlighting its potential for sustainable applications in organic synthesis.

Recent Progress for the Synthesis of Pyrrole Derivatives – An Update

Abstract: Pyrrole is a versatile heterocyclic moiety exhibiting a wide range of pharmacological actions with high therapeutic value. The importance of pyrrole in the pharmaceutical field lies in its versatility, selectivity, and biocompatibility, and these properties make it a valuable tool for drug design and development. The pyrrole moiety is a fundamental building block for many biologically active molecules and has gathered significant attention in the fields of medicinal and organic chemistry; hence, its synthesis has been a crucial area for research. There are various conventional as well as modern approaches to acquiring a series of pyrrole scaffolds, with a wide range of attractive features and drawbacks pertaining to each approach. An extensive amount of literature must be studied to compare the best synthetic routes. This article highlights the applications of pyrrole derivatives in various fields, such as drug discovery, material science, and catalysis, and provides an overview of modern synthetic pathways that include metals, nanomaterials, and complex heterogeneous catalysed methods for pyrrole derivatives. Special emphasis is given to the use of green chemistry principles like green solvent-based methods, microwave-aided methods, and solvent-free methods in the synthesis of pyrroles, with the recent developments and prospects in the synthetic and organic chemistry fields. Overall, this review article provides a comprehensive overview of the synthesis of pyrroles and complies with all the possible developments in the synthetic routes for pyrroles within 2015– 2022. Among all, the reactions catalysed by proline, copper oxides, and oxones have been shown to be the most effective synthetic route for pyrrole derivatives at mild reaction conditions and with excellent yields. This information will be helpful for researchers interested in the development of new pyrrole-based compounds. The categorization in this review provides an easy means for the reader to rationally select the best possible synthetic method for pyrrole derivatives.

Constructing Organic-Inorganic Woven Hybrid Membrane for Highly-Selective Catalytic Conversion of Lignin-based Phenolic Molecule to Value-added Products

Addressing the global need for sustainable chemical processes, this study introduces an innovative Woven Hybrid Membrane (WHM) specifically designed for the efficient oxidation of vanillyl alcohol (VAA) to vanillin (VLN). This transformation is crucial for converting lignocellulosic biomass into valuable chemical products, aligning with sustainable development goals. Utilizing a novel catalytic system that combines 2,2,6,6-tetramethylpiperidine 1-oxyl (TMP) and copper on a unique mesh-like structure, the WHM enhances both the economic and environmental viability of the process. This design not only overcomes the limitations of powdered catalysts, which are challenging to recover and reuse, but also promotes high catalytic efficiency and selectivity. By employing oxygen as the oxidant, our system maintains near 100% selectivity for VLN, demonstrating high conversion rates across multiple cycles without significant degradation in performance. Advanced analytical techniques, including electrochemical analysis and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS), were used to explore the catalyst’s functionality and the reaction mechanism. The results confirm the stability and effectiveness of the WHM, showcasing its potential as a reusable, highly efficient, and environmentally friendly catalyst. This research represents a significant step forward in the field of sustainable industrial chemistry, offering a robust solution for the bio-refinery industry's push towards greener processes.

Proposition of In silico Pharmacophore Models for Malaria: A Review.

In the field of medicinal chemistry, the concept of pharmacophore refers to the specific region of a molecule that possesses essential structural and chemical characteristics for binding to a receptor and eliciting biological activity. Understanding the pharmacophore is crucial for drug research and development, as it allows the design of new drugs. Malaria, a widespread disease, is commonly treated with chloroquine and artemisinin, but the emergence of parasite resistance limits their effectiveness. This study aims to explore computer simulations to discover a specific pharmacophore for Malaria, providing new alternatives for its treatment. A literature review was conducted, encompassing articles proposing a pharmacophore for Malaria, gathered from the "Web of Science" database, with a focus on recent publications to ensure up-to-date analysis. The selected articles employed diverse methods, including ligand-based and structurebased approaches, integrating molecular structure and biological activity data to yield comprehensive analyses. Affinity evaluation between the proposed pharmacophore and the target receptor involved calculating free energy to quantify their interaction. Multiple linear regression was commonly utilized, though it is sensitive to multicollinearity issues. Another recurrent methodology was the use of the Schrödinger package, employing tools such as the Phase module and the OPLS force field for interaction analysis. Pharmacophore model proposition allows threedimensional representations guiding the synthesis and design of new biologically active compounds, offering a promising avenue for discovering therapeutic agents to combat Malaria.

Diverse Pharmacological Potential of different Substituted Pyrazole Derivatives.

The chemistry of heterocyclic compounds has been a topic of research interest. Some five-membered heterocyclic compounds have been the subject of extensive research due to their different types of pharmacological effects. The five-membered nitrogen-containing heterocyclic compounds pyrazole, pyrazoline, and pyrazolone derivatives have a lot of interest in the fields of medical and agricultural chemistry due to their diverse spectrum of therapeutic activities. Various substituted pyrazole, pyrazoline, and pyrazolone compounds exhibited diverse pharmacological effects like Anti-microbial, anti-inflammatory, anti-tubercular, anti-fungal, anti-malarial, anti-diabetic, diuretic, anti-depressant, anticonvulsant, antioxidant, anti-leishmanial, antidiabetic, and antiviral, etc. In recent decades, the synthesis of numerous pyrazole, pyrazoline, and pyrazolone derivatives by different synthetic methods as well as research into their chemical and biological behavior have become more important. This review focuses on synthetic methods of the pyrazole, pyrazoline, and pyrazolone derivatives, which have significant biological properties and a variety of applications.

Employing a Generalization of Open Sets Defined by Ideals to Initiate Novel Rough Approximation Spaces with a Chemical Application

A close similarity and analogy between rough set theory and topology is attributed to the corresponding behavior of lower and upper rough approximations with interior and closure topological operators, respectively. This relation motivates joint studies between topology and this theory. We endeavor by rough set theory to enlarge the knowledge we obtain from the information systems, for this reason, we apply the abstract concept of ideal structures to build new generalized approximation spaces with less vagueness. In the present work, we employ a novel type of nearly open sets in topology so-called ``${\mathcal{L}}$-${\theta\beta}_{\lambda}$-open" with an ideal structure to introduce novel approximation spaces satisfying the desired properties concerning shrinking the boundary region of uncertainty and expanding the domain of confirmed information. We set up the fundamentals of the proposed rough paradigms and demonstrate their superiority over the preceding paradigms induced by some nearly open sets. Two algorithms are furnished to illustrate the way of specifying the family of ${\mathcal{L}}$-${\theta\beta}_{\lambda}$-open sets and exploring whether a subset is ${\mathcal{L}}$-${\theta\beta}_{\lambda}$-definable or ${\mathcal{L}}$-${\theta\beta}_{\lambda}$-rough. Then, we put forward the concepts of rough membership relations and functions and uncover their core characterizations. Finally, we examine the proposed models to model a real situation in the Chemistry field and clarify how our models improve the outcomes of generalized approximation spaces over the previous models.

Selective Photocatalytic C-H Oxidation of 5-Methylcytosine in DNA.

Selective C-H activation on complex biological macromolecules is a key goal in the field of organic chemistry. It requires thermodynamically challenging chemical transformations to be delivered under mild, aqueous conditions. 5-Methylcytosine (5mC) is a fundamentally important epigenetic modification in DNA that has major implications for biology and has emerged as a vital biomarker. Selective functionalisation of 5mC would enable new chemical approaches to tag, detect and map DNA methylation to enhance the study and exploitation of this epigenetic feature. We demonstrate the first example of direct and selective chemical oxidation of 5mC to 5-formylcytosine (5fC) in DNA, employing a photocatalytic system. This transformation was used to selectively tag 5mC. We also provide proof-of-concept for deploying this chemistry for single-base resolution sequencing of 5mC and genetic bases adenine (A), cytosine (C), guanine (G), thymine (T) in DNA on a next-generation sequencing system. This work exemplifies how photocatalysis has the potential to transform the analysis of DNA.

Polyoxometalate‐Based Single‐Atom Catalyst with Precise Structure and Extremely Exposed Active Site for Efficient H2 Evolution

AbstractSingle‐atom catalysts with precise structure and extremely high catalytic efficiency remain a fervent focus in the fields of materials chemistry and catalytic science. Herein, a nickel‐substituted polyoxometalate (POM) {NiSb6O4(H2O)3[β‐Ni(hmta)SbW8O31]3}15− (NiPOM) with one extremely exposed nickel site [NiO3(H2O)3] was synthesized using the conventional aqueous method. The uniform dispersion of single nickel center with well‐defined structure was facilely achieved by anchoring nanosized NiPOM on graphene oxide (GO). The resulting NiPOM/GO can couple with CdS photoabsorber for the construction of low‐cost and ultra‐efficient hydrogen evolution system. The H2 yield can reach to 2753.27 mmol gPOM−1 h−1, which represents a record value among all the POM‐based photocatalytic systems. Remarkablely, an extremely high hydrogen yield of 3647.28 mmol gPOM−1 h−1 was achieved with simultaneous photooxidation of commercial waste plastic, representing the first POM‐based photocatalytic system for H2 evolution and waste plastic conversion. This work highlights a straightforward strategy for constructing extremely exposed single‐metal site with precise microenvironment by facilely manipulating nanosized molecular cluster to control individual atom.

Polyoxometalate-Based Single-Atom Catalyst with Precise Structure and Extremely Exposed Active Site for Efficient H2 Evolution.

Single-atom catalysts with precise structure and extremely high catalytic efficiency remain a fervent focus in the fields of materials chemistry and catalytic science. Herein, a nickel-substituted polyoxometalate (POM) {NiSb6O4(H2O)3[β-Ni(hmta)SbW8O31]3}15- (NiPOM) with one extremely exposed nickel site [NiO3(H2O)3] was synthesized using the conventional aqueous method. The uniform dispersion of single nickel center with well-defined structure was facilely achieved by anchoring nanosized NiPOM on graphene oxide (GO). The resulting NiPOM/GO can couple with CdS photoabsorber for the construction of low-cost and ultra-efficient hydrogen evolution system. The H2 yield can reach to 2753.27 mmol gPOM -1 h-1, which represents a record value among all the POM-based photocatalytic systems. Remarkablely, an extremely high hydrogen yield of 3647.28 mmol gPOM -1 h-1 was achieved with simultaneous photooxidation of commercial waste plastic, representing the first POM-based photocatalytic system for H2 evolution and waste plastic conversion. This work highlights a straightforward strategy for constructing extremely exposed single-metal site with precise microenvironment by facilely manipulating nanosized molecular cluster to control individual atom.

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem.

The OpenQP (Open Quantum Platform) is a new open-source quantum chemistry library developed to tackle sustainability and interoperability challenges in the field of computational chemistry. OpenQP provides various popular quantum chemical theories as autonomous modules such as energy and gradient calculations of HF, DFT, TDDFT, SF-TDDFT, and MRSF-TDDFT, thereby allowing easy interconnection with third-party software. A scientifically notable feature is the innovative mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) and its customized exchange-correlation functionals such as the DTCAM series of VAEE, XI, XIV, AEE, and VEE, which significantly expand the applicability scope of DFT and TDDFT. OpenQP also supports parallel execution and is optimized with BLAS and LAPACK for high performance. Future enhancements such as extended Koopman's theorem (EKT)-MRSF-TDDFT and spin-orbit coupling (SOC)-MRSF-TDDFT will further expand OpenQP's capabilities. Additionally, a Python wrapper PyOQP is provided that performs tasks such as geometry optimization, conical intersection searches, and nonadiabatic coupling calculations, among others, by prototyping the modules of the OpenQP library in combination with third-party libraries. Overall, OpenQP aligns with modern trends in high-performance scientific software development by offering flexible prototyping and operation while retaining the performance benefits of compiled languages like Fortran and C. They enhance the sustainability and interoperability of quantum chemical software, making OpenQP a crucial platform for accelerating the development of advanced quantum theories like MRSF-TDDFT.