Functional Framework Research Articles

Higher education cooperation at the regional level

PurposeThis article focuses on regional-level cooperation in higher education by examining the functional, organizational and political approaches (FOPA) framework for higher education regionalization and using supra-national regional universities as established and successful examples of regional-level higher education cooperation among countries.Design/methodology/approachA conceptual framework is used to provide the structure for analyzing the key approaches to higher education regionalization, followed by an analysis of supra-national regional universities to demonstrate the application of the model.FindingsThe FOPA framework for higher education regionalization includes three approaches. The first is the functional approach, which includes both collaborative academic and research activities among higher education institutions as well strategies and policies to help align systems across a region. The second is the organizational approach, which focuses on networks, organizations, institutions and programs, which facilitate partnerships. The third is the political approach, which includes regional-level agreements, declarations and strategic plans to promote higher education collaboration. Key higher education activities for each approach are discussed in generic terms, with examples provided from major regions of the world.Research limitations/implicationsThe research was based on desk research only. No interviews were conducted.Practical implicationsA conceptual analysis and a model were provided for the concept of regionalization of higher education and for regional universities, which can help readers locate their interests and research in the regionalization of higher education. Examples of three different types of regional universities were provided to give concrete illustrations of a regional university.Social implicationsOne of the rationales driving regional universities is to address and increase a sense of regional identify and to meet the social, economic and educational needs of the specified region.Originality/valueRegional universities, such as the University of West Indies, Arab Open University and the Pan-Africa University, are an understudied phenomenon. Using them as innovative and sustainable examples of higher education regional cooperation and the FOPA model, this study illustrates how single-campus, multiple-campus and virtual regional universities are functioning to meet the diversified needs and priorities across a region through cooperation among countries.

Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first-principles study.

A first-principles approach based on density functional theory was used to explore the effect of bending deformation on the electrical structure of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, and O). The study included alternate doping of nonmetallic atoms, as well as a comparison of the effects of intrinsic bending deformation and nonmetallic doping deformation. The results demonstrate that boron atom doping raises the Fermi energy level. Examining the energy band structure indicates that the intrinsic molybdenum ditelluride is a direct band gap semiconductor, which is transformed from a direct band gap to an indirect band gap after doping. We selected boron-doped systems for bending deformation and compared them with the intrinsic systems. With increasing deformation, all systems start to shift from semiconductor to metal. When the deformation reaches 8°, the energy levels fill and the electron energy increases. The intrinsically bent systems transition from direct band gap to indirect band gap and eventually to metal. The indirect band gap semiconductor-to-metal transition process occurs after the bending deformation of the boron-doped atoms. The analytical results show that the absorption and reflection peaks of the molybdenum ditelluride system are blue-shifted after the bending deformation of the boron-doped atoms. Under fundamental principles, this research depends on the density functional theory framework (DFT) using the CASTEP module in the Materials-Studio software. The plane-wave pseudopotential approach with modified gradient approximation and the Perdew-Burke-Ernzerhof (PBE) generalized function is used for structure optimization and total energy calculations of the X-doped (X = B, C, N, O) MoTe2 system at different shape variables. Geometry optimization of the 27-atom superlattice MoTe2 was carried out, followed by alternative doping of tellurium atoms in the molybdenum ditelluride with B, C, N, and O. In this paper, the intrinsic bending deformation and B-doping of molybdenum ditelluride were selected for deformation analysis. Intrinsic bending deformations and boron-doped molybdenum ditelluride with bending angles ranging from 2° to 8° were employed for deformation investigation. In Fig.1, pink is used to represent doped B atoms, orange is used to describe Te atoms, and green is used to represent Mo atoms. For the degree of deformation of molybdenum ditelluride, in this paper, it is expressed by the bending angle, i.e., the angle of the plane of molybdenum ditelluride after bending and deformation of a single layer of molybdenum ditelluride concerning the angle of the plane folded for the deformed plane. How to do it: For ease of presentation, the atomic chains are set to different colors. The purple part on both sides of the figure is bent and deformed, 3-5 atoms are fixed appropriately, and the middle part is deformed. On this basis, the bending deformation of intrinsically doped and boron-doped MoTe2 is comparatively analyzed. The effect of boron-doped atoms on the structure of MoTe2 is systematically investigated to study its structural stability and electronic structure. Fig.1 a1 and a2 The main and side views of intrinsic MoTe2; b1 and (b2) the main and side views of MoTe2 doped with boron atoms bent by 8°.

Underactuated MSV path following control via stable adversarial inverse reinforcement learning

Model-based control approaches are inadequate to solve the marine surface vehicle (MSV) path-following problem, especially under adverse environments. To effectively deal with the MSV path-following problem, model-free deep reinforcement learning (DRL) based methods have been developed. However, defining an efficient reward function for DRL in path following tasks is rather difficult. Providing expert demonstration is often easier than designing effective reward functions. Thus, we propose a model-free stable adversarial inverse reinforcement learning (SAIRL) algorithm that only adopts the state of MSV and reconstructs the reward function from the expert demonstration. The SAIRL algorithm is designed to guarantee the prescribed MSV path following accuracy and training stability. It utilizes an alternative loss function and dual-discriminator framework to dissolve the issue of policy collapse, which arises due to the vanishing gradient of the discriminator. Simulations and experiments have validated that the SAIRL algorithm outperforms other baseline algorithms in terms of path-following accuracy and stability of convergence.

A partially functional linear regression framework for integrating genetic, imaging, and clinical data

A partially functional linear regression framework for integrating genetic, imaging, and clinical data

Enterprise Accounting Statement Production and Financial Calculation for Intelligent Platforms

The increasingly complex structure of enterprise economy highlights the drawbacks of traditional accounting, and this paper builds an intelligent platform to meet these challenges. Based on the overall objective, the design constructs the functional framework of full-scene reporting, budget control, intelligent filling and automatic accounting. In terms of technology application, OCR is applied to intelligent accounting, and bills are automatically filled through image processing and character recognition. Meanwhile, the enterprise financial process is reshaped based on process reengineering, and intelligent financial calculation methods are proposed. The study shows that the financial accounting intelligent platform significantly improves the total asset turnover rate of the enterprise, and the positive correlation between the two reaches 0.257. After the introduction of the intelligent platform technology in the accounting work, its technological advantages have brought a positive impact on the accounting work of the enterprise, and has brought substantial benefit improvement for the enterprise.

Features of the quality of life in children with chronic gastritis and psychological characteristics of the personality of patients

Introduction. Studies by foreign authors indicate a decrease in the quality of life in children with chronic abdominal pain within the framework of organic and functional pathology. The aim of the work was to analyze quality of life in children with chronic gastritis, taking into account the psychological characteristics of the patients’ personality.
 Materials and methods. The study included 84 patients with chronic gastritis. The average age of the patients was 12.10 ± 2.84 years. The quality of life was assessed using the PedsQL™ 4.0 questionnaire, psycho-emotional characteristics — the HADS and Spielberger–Khanin questionnaires.
 Results. All patients are characterized by a significant decrease in the quality of life in general and for each component of the child’s life functioning studied by the questionnaire. A significant difference was revealed at the level of the integral indicator of quality of life (p = 0.023) and within the framework of role functioning (p = 0.035) depended on the intensity of the pain syndrome. In the presence of nausea, the overall quality of life was lower than in its absence (p = 0.008). Quality of life related to physical functioning was lower in children complaining of periodic vomiting (p = 0.002). A high frequency of subclinical and clinically significant depression was revealed (59.5%). Patients with subclinical and clinical significant depression had statistically significantly lower quality of life indicators in terms of emotional (p = 0.014) and social functioning (p = 0.010). A significant prevalence of personal and situational anxiety in children was revealed. A decrease in the quality of life in children was determined within the framework of the general integral indicator with a high degree of situational anxiety (p = 0.038). 
 Conclusion. The study showed a significant decrease in the quality in life of children with chronic gastritis disease in comparison with healthy children, while the degree of decrease correlated with the presence and severity of depression and both personal and situational anxiety. At present, it is quite difficult to say unambiguously what is primary: the influence of emotional status on the disease and quality of life, or vice versa.

On codimension one stability of the soliton for the 1D focusing cubic Klein-Gordon equation

We consider the codimension one asymptotic stability problem for the soliton of the focusing cubic Klein-Gordon equation on the line under even perturbations. The main obstruction to full asymptotic stability on the center-stable manifold is a small divisor in a quadratic source term of the perturbation equation. This singularity is due to the threshold resonance of the linearized operator and the absence of null structure in the nonlinearity. The threshold resonance of the linearized operator produces a one-dimensional space of slowly decaying Klein-Gordon waves, relative to local norms. In contrast, the closely related perturbation equation for the sine-Gordon kink does exhibit null structure, which makes the corresponding quadratic source term amenable to normal forms (see Lührmann and Schlag [Duke Math. J. 172 (2023), pp. 2715–2820]). The main result of this work establishes decay estimates up to exponential time scales for small “codimension one type” perturbations of the soliton of the focusing cubic Klein-Gordon equation. The proof is based upon a super-symmetric approach to the study of modified scattering for 1D nonlinear Klein-Gordon equations with Pöschl-Teller potentials from Lührmann and Schlag [Duke Math. J. 172 (2023), pp. 2715–2820], and an implementation of a version of an adapted functional framework introduced by Germain and Pusateri [Forum Math. Pi 10 (2022), p. 172].

Adjacent Metal Atomic Pairs Within Atomically Dispersed Catalysts for Reaching a Synergistic Electrocatalytic CO2 Reduction: A Review

AbstractIn response to the global climate change and energy crisis, electrocatalytic CO2 reduction reaction (ECR) is regarded as one of the potential ways to simultaneously reach the CO2 conversion and obtain various value‐added products. Currently, several challenges remain for the in‐depth understanding of ECR from fundamentals, including ambiguous structure‐activity relationships, uncontrollable catalytic selectivity, and complex reaction mechanisms. Compared to traditional metal nanoparticle‐based materials, atomically dispersed catalysts (ADCs) have aroused significant interest owing to their maximal atomic utilization and simplified site configuration, offering a superior platform for discussing the structure‐activity relationships during ECR. Especially, adjacent metal atomic pairs (AAPs) within ADCs are gradually emphasized as a novel concept to follow various synergistic reaction mechanisms during ECR. Herein, for the first time a broad concept of AAPs and analyzed how AAPs within ADCs reached the synergistic effect during ECR is summarized. In view of the synergistic reaction mechanisms varying on different supports, three types of supports are illustrated (containing graphene model, functional porous frameworks, and metals and oxides), aiming to help scholars with more insights in broadening the feasible synergistic reaction mechanisms on AAPs within ADCs.

Review of Implementation of the Village Developmental Framework's Functions According to Participatory Principles for Developing Village Democracy (Study in Sukopuro Village, Jabung District, Malang Regency)

The principles of good governance must guide the Village Government's and the Village Consultative Body's implementation of Village Government. The village consultative frame's activities include directing and accommodating the village network's goals, reviewing the proposed community rule with the village head, and keeping tabs on the village head's overall performance. The research method used is empirical juridical, sociological juridical approach, primary data collection method using interviews and observation, secondary data collection method through literature study and data analysis using sociological juridical analysis through stages of data presentation, data reduction and conclusion drawing. The research results show that the application of participatory principles in implementing the functions of the Village Consultative Body has gone well. However, there are still shortcomings, namely the lack of quality human resources from members of the Village Consultative Body and the Village community. There is still a lack of facilities and infrastructure from the Village Consultative Board for publishing programs and activities

Linguistic Features and Structures in Newspaper Headlines of the ‘The Standard’ and ‘Daily Nation’ on Banditry, Kenya, 2023

This article aims to look into the linguistic features and structures used in The Standard and Daily Nation Newspaper Headlines on the subject, banditry and the possible implication that it has to the shaping of public perception, informing government responses and raising awareness about the challenges posed by banditry. The study adopted systemic functional linguistics framework, introduced by Michael Halliday in the 1960s. It also adopted analytical research design. Data collection involved the development of a coding sheet. A coding sheet was developed to guide the systematic categorization and analysis of linguistic features and structures present in the newspaper headlines. Content analysis was employed to examine the functions, themes and the rhetorical devices used in the headlines to portray banditry incidents. The data analysis procedure entailed a systematic analysis of the newspaper headlines, aiming to examine the ways they reflect the realities on reporting of banditry in the study regions. The findings revealed that there is a nuanced interplay of linguistic features that significantly shape the construction of public perception. The headlines employed vivid verbs, descriptive adjectives, and metaphors to convey the actions, attributes, and causes associated with banditry. Rhetorical questions, emotive language, personalization, and attributions to sources engaged readers emotionally and conveyed the stance of news sources. The recommendations from this study suggests that newspapers should use varied linguistic elements to offer readers with a more comprehensive knowledge of banditry, editors and journalists should also be creative and precise in their terminologies, use language appropriately when reporting difficult themes and the media should employ rhetorical questions and emotive language with caution. There should be a balance to ensure that emotions do not overpower accurate reporting.

Rhodium-Catalyzed Tandem Asymmetric Allylic Decarboxylative Addition and Cyclization of Vinylethylene Carbonates with N-Nosylimines.

A enantioselective tandem transformation, concerning asymmetric allylic decarboxylative addition and cyclization of N-nosylimines with vinylethylene carbonates (VECs), in the presence of [Rh(C2H4)2Cl]2, chiral sulfoxide-N-olefin tridentate ligand has been developed. The reaction of VECs with various substituted N-nosylimines proceeded smoothly under mild conditions, providing highly functionalized oxazolidine frameworks in good to high yields with good to excellent enantioselectivity.

Analysis of the spatial influences on innovation efficiency of enterprises with different ownership in China: high‐tech industry as an example

AbstractEnterprises have different behavioral characteristics depending on their ownership structure and their nature and play different roles in promoting economic development. In order to explore the innovation behavior characteristics of private enterprises, state‐owned enterprises, Hong Kong‐, Macao‐, and Taiwan‐funded enterprises, and foreign‐funded enterprises in China's high‐tech industry, this paper constructs spatial lag models and varying coefficient spatial lag models within the framework of knowledge production functions. It not only evaluates the technological innovation performance of various types of enterprises in high‐tech industries but also comprehensively explores the differences in the impact of external environments such as spatial dependence and business environment on the innovation efficiency of various types of enterprises. The results of the study provide a reference for enterprise managers and investors to efficiently allocate the scarce resources for innovation investment.

Functionalization of Defective Zr-MOFs for Water Decontamination: Mechanistic Insight into the Competitive Roles of -NH2 and -SH Sites in the Removal of Hg(II) Ions.

Functional metal-organic frameworks (MOFs), especially those based on sulfur and nitrogen atoms, were frequently applied for the removal of Hg(II) ions. However, a systematic study on the cooperative or competitive roles of -SH and -NH2 functions in the presence of secondary mechanisms (proton transfer and redox) is still rare. In this work, the UiO-66 framework (Zr6(OH)4O4(BDC)6, BDC2- = benzene-1,4-dicarboxylate) was decorated with functional monocarboxylate linkers including glycine (Gly), mercaptopropionic acid (Mer), and cysteine (Cys). Due to the molecular similarity of these functional linkers, the coordination affinity between the amine and thiol sites with Hg(II) ions can be compared, and the effect of proton transfer and redox mechanisms on the possible thiol···Hg(II) and amine···Hg(II) interactions can be investigated. The results show that the Cys@UiO-66 framework can adsorb 1288 mg g-1 of Hg(II), while Mer@UiO-66 and Gly@UiO-66 can adsorb 593 and 313 mg g-1 at pH = 7 and 500 ppm, respectively. This is due to the facts that both the amine and the thiol functions of the Cys@UiO-66 framework show synergism in Hg(II) removal, and the secondary mechanisms reduce the affinity of thiol in Mer@UiO-66 and amine in Gly@UiO-66 frameworks in the removal process of Hg(II) ions. Free -SH sites in Mer@UiO-66 undergo a redox convert to -SO3H groups, and free protonated -NH2 sites in Gly@UiO-66 do not fully deprotonate during Hg(II) removal. Yet, in the case of Cys@UiO-66, free protonated -NH2 sites are fully deprotonated, and free SH sites did not convert to -SO3H groups during Hg(II) removal. These observations show that the redox and proton transfer mechanisms can negatively affect the adsorption capacity of functional MOFs containing free -SH and -NH2 groups. So, not only the functionalization but also control over secondary mechanisms in the removal process are necessary parameters to improve the affinity between functional MOFs and Hg(II) ions.

A regularity result for the free boundary compressible Euler equations of a liquid

We derive a priori estimates for the compressible free boundary Euler equations in the case of a liquid without surface tension. We provide a new weighted functional framework which leads to the improved regularity of the flow map by using the Hardy inequality. One of main ideas is to decompose the initial density function. It is worth mentioning that in our analysis we do not need the higher order wave equation for the density.

A Novel Framework Interweaving in Mesoporous AlPO4 and Its Function in CO2 Decomposition

Molecular sieves are reported with isomorphous substitution by various metal ions. In this article, interweaving between tetrahedral framework of AlPO4 and the octahedral framework of CoO to produce a novel framework material is investigated; it is named as “Kankarlite” (CoO–AlPO4‐4). It is characterized by X‐ray diffraction (XRD), Fourier transform infrared, Brunauer–Emmett–Teller (BET), UV‐Vis analysis, thermogravimetric analysis (TGA), temperature programmed desorption (TPD) analysis, and transmission electron microscopy. The special feature of the catalyst is that it has two frameworks that are interweaved together to form a novel framework, which is proved by XRD and the crystal structure is drawn by VESTA software. In CoO framework, oxygen has three coordinations, which is proved by crystal structure. An excess negative charge appears on oxygen, creating an oxyanion. The TPD is also proved the oxyanion formation. This oxyanion is responsible for decomposing CO2 with high selectivity and conversion. The AlPO4 framework's function is to create mesopores in the catalyst. The TGA and UV‐Vis analyses prove the interweaving between two frameworks. The BET analysis proves that the Kankarlite has a pore size of 4 nm.

Improving the Separation of CO2/N2 Using Impregnation of a Deep Eutectic Solvent on a Porous MOF.

As the partial pressure of CO2 in flue gas is 0.1-0.2 bar, CO2 capture at a low pressure needs more attention. Under low pressure conditions, the functional metal-organic framework (MOF) is powerful for CO2 capture. One of the effective methods to increase the absorption capacity of the MOF is impregnation with deep eutectic solvents. In this research, NH2-MIL101(Cr) is impregnated with a deep eutectic solvent of choline chloride:urea (DES ChCl:urea) to enhance the adsorption capacity. The CO2 and N2 adsorption capacity of NH2-MIL101(Cr) and DES/NH2-MIL101(Cr) was investigated at temperatures of 288.15-303.15 K and pressures up to 1 bar. The obtained results indicate that the adsorption capacity of the MOF increases by 1.7 and 3 times with the impregnated DES for CO2 and N2, respectively. Nevertheless, the pore volume of the MOF decreased after impregnation, but the adsorption capacity of the MOF increased due to the interaction of the adsorbate with the confined DES in pores. The contribution of the impregnated DES to adsorption capacity is explained according to Henry's law. Also, high heats of adsorption are attributed to the strong interaction between modified NH2-MIL101(Cr) and CO2. Also, the sample was refined at 298 K and vacuum and was reused without considerable reduction of the CO2 capture capacity after 6 times. Moreover, the impregnation of ChCl:urea into NH2-MIL101(Cr) nanostructures was studied using density functional theory-based approaches.

Exploring binding affinity of 1-n-Alkyl-3-methylimidazolium chloride with iron porphyrin and electron uptake ability of the ionic liquid-FeP complex

Interaction of ionic liquids with iron porphyrin (FeP) arises in a number of application of ionic liquids such as dye-sensitized solar cells, batteries, and conversion of CO2 to value-added products, etc. Furthermore, ionic liquid-FeP interactions are thought to be responsible for ionic liquid biodegradation and catalytic breakdown of ionic liquids. Despite the importance of ionic liquid-FeP interactions, there is a lack of information on what conformations ionic liquids adopt when presented to FeP and how thermodynamics of subsequent electron transfer reaction is affected. To begin to answer these questions, electronic structure calculations are performed to assess how the binding propensity of the homologous series of 1-n-alkyl-3-methylimidazolium [Cnmim]Cl (n = 2, 4, 6, 8, 10) to FeP is affected as the alkyl chain length and the initial conformation of the cation presented to FeP are varied. The conceptual density functional theory framework is then invoked to compute the electrophilicity index of the ionic liquid-FeP complex to glean insight into the ability of the complex to acquire an electron. Calculations suggest two equally likely conformations of ionic liquids with similar Gibbs free energy change; however, the enthalpic and entropic contributions differ based on the conformation adopted by ionic liquids which in turn affects the propensity of the subsequent electron transfer process. The importance of results is discussed in terms of experimentally observed alkyl chain length-dependent biodegradability of ionic liquids.

Analysis of informationization teaching algorithms based on the internet of things

This study intends to solve the problems brought on by regional differences in the distribution of educational resources, inadequate growth of schools, and various levels of informationization in university education. Because of the complicated functional framework that is now in place, university life is unsafe for both teachers and students. The issue is further complicated by challenges with maintaining several cards for one person, a lack of seamless software and educational platform integration, and multiple obstacles between data and users. Information inequality is exacerbated by inadequate learning resources, and development is hampered by the lack of efficient teacher-student feedback mechanisms. It can also be difficult to accurately manage a huge group of people. This study uses the web and artificial intelligence (AI) technology to create comprehensive, succinct, effective, and high-performing college instruction information technology in order to address these difficulties. Irrespective of the time or day, the system seeks to serve teachers and students while managing a sizable influx of visitors. Throughout the development process, the system is actively optimized and improved by the research. The experiment’s findings illustrate a robust interface function via practical assessment. Usability assessments show that the feedback is better than the previous system, with response times being reduced. Additionally, the updated system shows a typical reduction in overall electrical usage.

Definitions of recovery and reintegration across the first year: A qualitative study of perspectives of persons with spinal cord injury and caregivers.

Longitudinal, qualitative cohort study. To understand how people with newly acquired spinal cord injury (PWS) and their support person (SP) define recovery and successful community reintegration (CR) across the first 12 months post-injury (mpi) and their satisfaction with the rate of recovery and reintegration experienced. Academic and Veterans hospitals in Midwest USA. In-depth, semi-structured interviews were conducted in two cohorts of PWS and SP during the initial inpatient rehabilitation stay, at 6 mpi, and at 12 mpi. Recordings were transcribed; four authors independently undertook line-by-line coding. The team discussed codes to reach consensus and synthesize into broader themes within the International Classification of Function, Disability, and Health and Transformative frameworks. Data are reported on 23 PWS and 21 SP. PWS and SP are similar in defining recovery as gaining motor function and achieving independence. However, SP more frequently define recovery in terms of maintaining positivity and emotional recovery. At 12 mpi both groups shift to define recovery according to progress. Social roles, being active, and employment are persistent themes of how PWS and SP define successful CR. However, SP also frequently define successful CR as reestablishing identity and emotional adjustment. Veterans with SCI less frequently defined successful CR as employment. This study is the first to reveal how PWS and SP define recovery and reintegration during the first 12 mpi. Given decreasing lengths of stay, this information can be used to tailor rehabilitation strategies during the critical first year of injury to optimize recovery.

Understanding the high electronic quantum similarity of a series of ligands used as inhibitors of the SARS-CoV-2 virus by molecular mechanics and density functional theory approaches

Background A coronavirus identified in 2019, SARS-CoV-2, has caused a pandemic of respiratory illness, called COVID-19. Most people with COVID-19 experience mild to moderate symptoms and recover without the need for special treatments. The SARS‑CoV‑2 RNA‑dependent RNA polymerase (RdRp) plays a crucial role in the viral life cycle. The active site of the RdRp is a very accessible region, so targeting this region to study the inhibition of viral replication may be an effective therapeutic approach. For this reason, this study has selected and analysed a series of ligands used as SARS-CoV-2 virus inhibitors, namely: Darunavir (Daru), Dexamethasona (Dexame), Dolutegravir (Dolu), Fosamprenavir (Fosam), Ganciclovir (Gan), Insoine (Inso), Lopinavir (Lop), Ritonavir (Rito) and Tipranavir (Tipra). Methods These ligands were analyzed using molecular docking, molecular quantum similarity using four similarity indices like overlap, Coulomb and their Euclidean distances. On the other hand, these outcomes were supported with chemical reactivity indices defined within a conceptual density functional theory framework. Results The results show the conformations with the highest root-mean-square deviation (RMSD), have π-π stacking interaction with residue LYS621, ARG555 and ASP623, CYS622, ASP760, among others. In the molecular quantum similarity, the highest indices have been obtained in the electronic similarity in comparison with the structural similarity. Conclusions These studies allow the identification of the main stabilizing interactions using the crystal structure of SARS‑CoV‑2 RNA‑dependent RNA polymerase. In this order of ideas, this study provides new insights into these ligands that can be used in the design of new COVID-19 treatments. The studies allowed us to find an explanation supported in the Density Functional Theory about the chemical reactivity and the stabilization in the active site of the ligands.