Stable Structure Research Articles

Towards Stable Helical Structures with Enhanced Molecular Conductance by Strengthening Through-Space Conjugation.

Developing long-chain molecules with stable helical structures is of significant importance for understanding and modulating the properties and functions of helical biological macromolecules, but challenging. In this work, an effective and facile approach to stabilize folded helical structures by strengthening through-space conjugation is proposed, using new ortho-hexaphenylene (o-HP) derivatives as models. The structure-activity relationship between the through-space conjugation and charge transport behavior of the prepared folded helical o-HP derivatives is experimentally and theoretically investigated. It is demonstrated that the through-space conjugation within o-HP derivatives can be strengthened by introducing electron-withdrawing pyridine and pyrazine, which can effectively stabilize the helical structures of o-HP derivatives. Moreover, scanning tunneling microscopy-break junction measurements reveal that the stable regular helical structures of o-HP derivatives open up dominant through-space charge transport pathways, and the single-molecule conductance is enhanced by more than 70% by strengthening through-space conjugation with pyridine and pyrazine. But the through-bond charge transport pathways contribute much less to the conductance of o-HP derivatives. These results not only provide a new method for exploring stable helical molecules, but also pave a stepping stone for deciphering and modulating the charge transport behavior of helical systems at the single-molecule level.

The doublecortin-family kinase ZYG-8DCLK1 regulates microtubule dynamics and motor-driven forces to promote the stability of C. elegans acentrosomal spindles.

Although centrosomes help organize spindles in most cell types, oocytes of most species lack these structures. During acentrosomal spindle assembly in C. elegans oocytes, microtubule minus ends are sorted outwards away from the chromosomes where they form poles, but then these outward forces must be balanced to form a stable bipolar structure. Simultaneously, microtubule dynamics must be precisely controlled to maintain spindle length and organization. How forces and dynamics are tuned to create a stable bipolar structure is poorly understood. Here, we have gained insight into this question through studies of ZYG-8, a conserved doublecortin-family kinase; the mammalian homolog of this microtubule-associated protein is upregulated in many cancers and has been implicated in cell division, but the mechanisms by which it functions are poorly understood. We found that ZYG-8 depletion from oocytes resulted in overelongated spindles with pole and midspindle defects. Importantly, experiments with monopolar spindles revealed that ZYG-8 depletion led to excess outward forces within the spindle and suggested a potential role for this protein in regulating the force-generating motor BMK-1/kinesin-5. Further, we found that ZYG-8 is also required for proper microtubule dynamics within the oocyte spindle and that kinase activity is required for its function during both meiosis and mitosis. Altogether, our findings reveal new roles for ZYG-8 in oocytes and provide insights into how acentrosomal spindles are stabilized to promote faithful meiosis.

Model theory and agnostic online learning via excellent sets

We use algorithmic methods from online learning to explore some important objects at the intersection of model theory and combinatorics, and find natural ways that algorithmic methods can detect and explain (and improve our understanding of) stable structure in the sense of model theory. The main theorem deals with existence of ϵ \epsilon -excellent sets (which are key to the Stable Regularity Lemma, a theorem characterizing the appearance of irregular pairs in Szemerédi’s celebrated Regularity Lemma). We prove that ϵ \epsilon -excellent sets exist for any ϵ > 1 2 \epsilon > \frac {1}{2} in k k -edge stable graphs in the sense of model theory (equivalently, Littlestone classes); earlier proofs had given this only for ϵ > 1 / 2 2 k \epsilon > 1/{2^{2^k}} or so. We give two proofs: the first uses regret bounds from online learning, the second uses Boolean closure properties of Littlestone classes and sampling. We also give a version of the dynamic Sauer-Shelah-Perles lemma appropriate to this setting, related to definability of types. We conclude by characterizing stable/Littlestone classes as those supporting a certain abstract notion of majority: the proof shows that the two distinct, natural notions of majority, arising from measure and from dimension, densely often coincide.

Self-supporting CoFe2O4 nanoparticles on 2D g-C3N4/2D loofah activated carbon mediated peroxymonosulfate activation for tetracycline degradation

For antibiotic contaminants, biomass have been regarded as one of the most resource of functional carbonaceous materials due to its biocompatibility, biodegradability, and good adsorption/degradation performance. Herein, a self-supporting CoFe2O4 nanoparticles on 2D g-C3N4/2D loofah activated carbon (CoFe2O4/g-C3N4/BC) is successfully synthesized by simple hydrothermal method using loofah as carbon source and melamine as nitrogen source. The obtained CoFe2O4/g-C3N4/BC materials have a stable hierarchical sandwich structure with macroporous and mesoporous and a large surface area (189.52 m2/g), which can be used as an adsorbent/catalyst for the adsorption/degradation of organic pollutants. With these beneficial properties, the CoFe2O4/g-C3N4/BC material mediated peroxymonosulfate activation exhibits superior catalytic activity in the degradation of organic pollutants under ambient conditions. A model pollutant tetracycline (TC) can be rapidly degraded by 94.97 % within 25 min. The degradation efficiency was sustained at 88.21 % even after five operational cycles, with the cobalt metal leaching rate consistently below 50 μg/L. The inhibition experiment indicates that the main active species in the CoFe2O4/g-C3N4/BC + PMS system are SO4•−, HO• and 1O2, and the degradation of TC is achieved by the synergistic effect of free radical and non-radical pathways. This study provides a new perspective on the treatment of antibiotic wastewater via the sulfate radicals based-advanced oxidation processes (SR-AOPs).

Constitutive model analysis of Chang'e-5 simulated lunar regolith solidified bodies under compression

China’s Chang'e-5 spacecraft successfully collected 1731 g of Lunar regolith and returned it to Earth on December 17, 2020. In this paper, Chang'e-5 simulated Lunar regolith is used as the main material to form stable and dense solid Lunar soil structures by adding different amounts of an inorganic curing agent and water. The internal morphology, failure morphology under uniaxial compression, and stress–strain relationship of the Lunar regolith solidified samples (L-R-S-Ss) are then investigated. The damage constitutive model of the Lunar regolith cured body is analyzed according to the stress–strain curves, with the following results found. (1) Scanning electron microscopy indicates that the L-R-S-Ss contain more microvoids and microfractures, which are the main factors that lead to destruction. (2) The uniaxial failure mode of the L-R-S-Ss is primarily split failure, with both vertical and oblique cracks, with the angle between the main crack and the vertical axis being less than 30°. (3) The content of the curing agent and the amount of water are important factors affecting the L-R-S-S strength. As the water content increases, the L-R-S-S compressive strength tends to decrease. The L-R-S-S strength increases with increasing amount of cementitious material. (4) A cubic polynomial and a rational fraction are used to fit the ascending and descending sections of the L-R-S-S stress–strain curves, respectively, and a piecewise constitutive model of the L-R-S-S specimens is proposed. The calculated results of the model are in good agreement with the experimental curves.

Communication in a Group of Semi-Captive Black Rhino (Diceros Bicornis). A Reconsideration of their Cognition and Social Organization

The social strategy of these rhinos is more likely to be to cooperate to have a cohesive, stable social structure rather than competition between them. This has implications for the survival of this highly threatened species.

Gas-Phase Structures of Fucosylated Oligosaccharides: Alkali Metal and Halogen Influences.

Fucosylated carbohydrate antigens play critical roles in physiology and pathology with function linked to their structural details. However, the separation and structural characterization of isomeric fucosylated epitopes remain challenging analytically. Here, we report for the first time the influence of alkali metal cations (Li+, Na+, K+, Rb+, and Cs+) and halogen anions (Cl-, Br-, and I-) on the gas-phase conformational landscapes of common fucosylated trisaccharides (Lewis A, X, and H types 1 and 2) and tetrasaccharides (Lewis B and Y) using trapped ion mobility spectrometry coupled to mass spectrometry and theoretical calculations. Inspection of the mobility profiles of individual standards showed a dependence on the number of mobility bands with the oligosaccharide and the alkali metal and halogen; collision cross sections are reported for all of the observed species. Results showed that trisaccharides (Lewis A, X, and H types 1 and 2) can be best mobility resolved in the positive mode using the [M + Li]+ molecular ion form (baseline resolution r ≈ 2.88 between Lewis X and A); tetrasaccharides can be best mobility resolved in the negative mode using the [M + I]- molecular ion form (baseline separation r ≈ 1.35 between Lewis B and Y). The correlation between the number of oligosaccharide conformers as a function of the molecular ion adduct was studied using density functional theory. Theoretical calculations revealed that smaller cations can form more stable structures based on the number of coordinations, while larger cations induced greater oligosaccharide reorganizations; candidate structures are proposed to better understand the gas-phase oligosaccharide rearrangement trends. Inspection of the candidate structures suggests that the interplay between ion size/charge density and molecular structure dictated the conformational preferences and, consequently, the number of mobility bands and the mobility separation across isomers. This work provides a fundamental understanding of the gas-phase structural dynamics of fucosylated oligosaccharides and their interaction with alkali metals and halogens.

New fibrous carboxyl cation exchangers for sorption cations of heavy and non-ferrous metals from water

New fibrous carboxyl cation exchangers FIBAN were synthesized by the method of graft copolymerization to polypropylene staple fibers of acrylic acid and various bifunctional comonomers (divinylbenzene – DVB, ethyleneglycoldimethacrylate – EGDM, methylene-bis-acrylamide – MBAA). Sorption properties of the fibers towards cations of heavy and non-ferrous metals (Cо2+, Ni2+, Zn2+, Cd2+, Cu2+ и Pb2+) were studied on the model solutions in the dynamic regime. The dynamic activity of the crosslinked sorbents towards Cu2+ and Pb2+ ions is higher compared to fibrous analogues FIBAN Х-1, FIBAN Х-2, FIBAN К-6М, FIBAN К-5, VION КN-1. The best sorbent for lead ions between the crosslinked fibers is the fiber with EGDM. The fiber with MBAA has a higher affinity towards the cations of Ni2+, Zn2+, Cd2+ and Cа2+, which increases with the increasing of the degree of crosslinking by MBAA. Studying the fibers by the methods of Fourier-transform IR-spectroscopy, scanning electron microscopy, analyzing of the chemical oxygen demand in water extracts and determination of the equivalent moisture capacity coefficient coefficient demonstrated that the crosslinking by MBAA provides a stable structure of the sorbent. The high stability of the crosslinked structure combined with the high ion exchange capacity near 7 mEq/g and dynamic activity towards the cations of Pb2+, Zn2+, Cd2+ и Cа2+ makes the fibrous carboxyl sorbent with MBAA safe and perspective for drinking water purification.

Efficient recovery of lithium from shale gas wastewater: Fe, Ni, and Al doping of H1.33Mn1.67O4 for improved adsorption capacity and manganese loss reduction

To minimize manganese loss during acid leaching and to enhance the lithium adsorption capacity from shale gas wastewater of H1.33Mn1.67O4, this adsorbent material was doped with metallic elements in this study. Doping was achieved using solid-phase synthesis, resulting first in a Li1.33RXMn1.67−XO4 (R = Fe, Ni, Al) precursor powder through high-temperature calcination. Then, lithium was leached out under acidic environment to obtain the desired H1.33RXMn1.67−XO4 (HMO-R) adsorbents. The equilibrium adsorption capacities of HMO-R powders were measured as 20.7 mg/g, 20.7 mg/g, and 29.0 mg/g, for Fe, Ni, and Al dopants, respectively, surpassing that of the former H1.33Mn1.67O4 (13.7 mg/L). Moreover, an average reduction of manganese loss by 30% for HMO-R was observed during lithium recovery/extraction cycles by acid leaching compared to undoped Li1.33Mn1.67O4. Overall, the doped adsorbent exhibited a stable crystal structure and high adsorption capacity, enhanced stability, performance, and efficiency in cycling experiments with respect to the undoped material.

Improving mechanical properties of PLA with pinus sylvestris char: exploring thermal stability, interfacial strengthening mechanisms, and applications in 3D printing

In the present study, submicron and micron-sized pinus sylvestris char (PS) was applied for the modification of polylactic acid (PLA) and the effect of the properties of PS on the mechanical, thermo-mechanical, and crystallization kinetics of PLA were investigated. As demonstrated, PS could enhance the toughness of the PS-PLA composites by forming interfacial "bridges" to facilitate stress transfer due to its stable lamellar structure and interaction with the PLA matrix. The tensile strength of PLA-PS composites increased by 98% and the bending strength increased by 25% compared to that of pure PLA. The addition of PS significantly increased the energy storage modulus (increased 22%) and loss modulus (increased 30%) of PLA, but led to a decrease in the crystallinity and thermal stability of the composite. In the practical utilization for 3D printing, PS-PLA composites possess good tensile strengths (41.5 MPa), allowing for smooth printing of complex products. This work provides an efficient strategy to modulate the thermodynamic and mechanical properties of PLA matrices by regulating the viscosity of the composites and modulating the interfacial strength with the addition of proper amounts of biochar.

Molecular dynamics simulation of the brain-isolated single-domain antibody/nanobody from camels through in vivo phage display screening.

During the last decade, there has been a significant rise in the use of therapeutic antibodies or passive immunotherapy for treating various conditions like inflammation and cancer. However, these proteins face challenges reaching the brain and often require specialized delivery methods such as single-domain antibodies (sdAbs). Traditional antibodies struggle to efficiently cross the blood-brain barrier (BBB), hindering their effectiveness. Receptor-mediated transcytosis (RMT) offers a promising pathway for transporting large molecules essential for brain function and treatment across the BBB. SdAbs and peptide ligands with an affinity for RMT receptors are commonly employed to enhance the transport of biotherapeutics compounds across the BBB. This research used a sdAbs phage-displayed library from 13 camelus dromedarius samples to identify sdABs that specifically bind to and are internalized by human BBB endothelial cells (ECs) through in vivo panning. One sdAb, defined as FB24, was isolated, sequenced, translated into an open reading frame (ORF), and subjected to three-dimensional (3D) modeling. Molecular docking and molecular dynamics simulations were carried out by the HADDOCK web server and GROMACS, respectively, to evaluate the interaction between FB24 and EC receptors in silico. The docking results revealed that FB24 exhibited binding activity against potential EC receptors with -1.7 to -2.7 ranged z score and maintained a stable structure. The docked complex of FB24-RAGE (receptor for advanced glycation end products, also known as advanced glycation end product receptor [AGER]) showed 18 hydrogen bonds and 213 non-bonded contacts. It was chosen for further analysis by molecular dynamics simulations by GROMACS. This complex showed a stable condition, and its root mean square deviation (RMSD) was 0.218 nm. The results suggest that FB24 could serve as a suitable carrier vector for transporting therapeutic and diagnostic agents across the BBB to the brain through a non-invasive route.

Design and computational analysis of a novel Leptulipin-p28 fusion protein as a multitarget anticancer therapy in breast cancer.

The search for novel therapeutic agents to treat breast cancer has compelled the development of fusion proteins that synergize the functional benefits of different bioactive peptides. Leptulipin, derived from scorpion venom, exhibits antitumor properties. On the other hand, p28, a peptide from the bacterial protein azurin, enhances cell penetration. The current study investigated the design and computational evaluation of a Leptulipin-p28 fusion protein for breast cancer treatment. The amino acid sequences of Leptulipin and p28 were joined via a rigid linker to maintain structural and functional integrity. Secondary and tertiary structure predictions were performed using online servers of GOR-IV and I-TASSER. Physicochemical properties and solubility were analyzed using ProtParam and Protein-Sol. Validation and quality assessment of the fusion protein were confirmed through Rampage and ERRAT2. Finally, the fusion protein was docked with 2 receptors (VEGFR and Cadherin) and docked complexes were simulated on GROMACS. The Leptulipin-p28 fusion protein exhibited a stable structure exhibiting a high quality score of 92 on ERRAT and Ramachandran plot analysis highlighting 76.3% of residues in the favorable region. Docking studies with VEGFR and Cadherin receptors followed by 100ns simulations on GROMACS showed stable complex formation. Molecular dynamics simulations confirmed the stability and robust interaction of the fusion protein-receptor complexes over time. The computational analysis indicates that the Leptulipin-p28 fusion protein holds promise as a multitarget therapeutic agent in breast cancer. The current findings warrant further investigation through in vitro and in vivo studies to validate the current outcomes.

Sub-narrow band sleep stage analysis — eigenvalues and eigenvectors of the multi-band cross-correlation matrix

Here we present an analysis of eigenvalues and eigenvectors of a correlation matrix that contains intra- and inter-frequency band correlations for narrow band filtered EEG signals of healthy subjects during sleep. We find that inter-band correlations of the same electrode are particularly suitable for distinguishing different sleep stages. However, largest eigenvalues and their corresponding eigenvectors show an extremely stable behavior during night sleep, while sleep stages manifest via specific deviations from an overall stable structure expressed by relative eigenvalues and deviations from average eigenvectors. Concluding that valuable information is encoded along the whole spectrum of eigenvalues and eigenvectors of the correlation matrix, we interpret our results in term of dynamical system theory.

Neural network potential calculations for melamine adsorption onto Pt (111) compared with density functional theory

Abstract The investigation of Pt-adsorbed melamine is important in elucidating the effect of molecular decoration on the enhancement of catalytic performance for fuel cells, and is an interesting system in which covalent stabilization between the surface and the molecule competes with resonance destabilization by the coordination. The present work discusses whether graph neural network potentials can predict the adsorption structure with the competition. The most stable structure predicted by preferred potential was consistent with that by density functional theory but underestimated resonance destabilization.

Strain tunable excitonic optical properties in monolayer Ga2O3

Abstract Two-dimensional (2D) Ga2O3 has been confirmed to be a stable structure with five atomic layer thickness configuration. In this work, we study the quasi-particle electronic band structures and then access the excitonic optical properties through solving the Bethe–Salpeter equation (BSE). The results reveal that the exciton dominates the optical absorption in the visible light region with the binding energy as large as ∼ 1.0 eV, which is highly stable at room temperature. Importantly, both the dominant absorption P1 and P2 peaks are optically bright without dark exciton between them, and thus is favorable for luminescence process. The calculated radiative lifetime of the lowest-energy exciton is 2.0×10−11 s at 0 K. Furthermore, the radiative lifetime under +4% tensile strain is one order of magnitude shorter than that of the strain-free case, while it is less insensitive under the compressive strain. Our findings set the stage for future theoretical and experimental investigation on monolayer Ga2O3.

The Effect of Mesenchymal Stem Cells on the Wound Infection.

Wound infection often requires a long period of care and an onerous treatment process. Also, the rich environment makes the wound an ideal niche for microbial growth. Stable structures, like biofilm, and drug-resistant strains cause a delay in the healing process, which has become one of the important challenges in wound treatment. Many studies have focused on alternative methods to deal the wound infections. One of the novel and highly potential ways is mesenchymal stromal cells (MSCs). MSCs are mesoderm-derived pluripotent adult stem cells with the capacity for self-renewal, multidirectional differentiation, and immunological control. Also, MSCs have anti-inflammatory and antiapoptotic effects. MScs, as pluripotent stromal cells, differentiate into many mature cells. Also, MSCs produce antimicrobial compounds, such as antimicrobial peptides (AMP), as well as secrete immune modulators, which are two basic features considered in wound healing. Despite the advantages, preserving the structure and activity of MSCs is considered one of the most important points in the treatment. MSCs' antimicrobial effects on microorganisms involved in wound infection have been confirmed in various studies. In this review, we aimed to discuss the antimicrobial and therapeutic applications of MSCs in the infected wound healing processes.

How Advanced are Nanocarriers for Effective Subretinal Injection?

Subretinal injection (SR injection) is a commonly used method of ocular drug delivery and has been mainly applied for the treatment of neovascular age-associated macular degeneration (nAMD) and sub-macular hemorrhage (SMH) caused by nAMD, as well as various types of hereditary retinopathies (IRD) such as Stargardt's disease (STGD), retinitis pigmentosa (RP), and a series of fundus diseases such as Leber's congenital dark haze (LCA), choroidal defects, etc. The commonly used carriers of SR injection are mainly divided into viral and non-viral vectors. Leber's congenital amaurosis (LCA), choroidal agenesis, and a series of other fundus diseases are also commonly treated using SR injection. The commonly used vectors for SR injection are divided into two categories: viral vectors and non-viral vectors. Viral vectors are a traditional class of SR injection drug carriers that have been extensively studied in clinical treatment, but they still have many limitations that cannot be ignored, such as poor reproduction efficiency, small loading genes, and triggering of immune reactions. With the rapid development of nanotechnology in the treatment of ocular diseases, nanovectors have become a research hotspot in the field of non-viral vectors. Nanocarriers have numerous attractive properties such as low immunogenicity, robust loading capacity, stable structure, and easy modification. These valuable features imply greater safety, improved therapeutic efficacy, longer duration, and more flexible indications. In recent years, there has been a growing interest in nanocarriers, which has led to significant advancements in the treatment of ocular diseases. Nanocarriers have not only successfully addressed clinical problems that viral vectors have failed to overcome but have also introduced new therapeutic possibilities for certain classical disease types. Nanocarriers offer undeniable advantages over viral vectors. This review discusses the advantages of subretinal (SR) injection, the current status of research, and the research hotspots of gene therapy with viral vectors. It focuses on the latest progress of nanocarriers in SR injection and enumerates the limitations and future perspectives of nanocarriers in the treatment of fundus lesions. Furthermore, this review also covers the research progress of nanocarriers in the field of subretinal injection and highlights the value of nanocarrier-mediated SR injection in the treatment of fundus disorders. Overall, it provides a theoretical basis for the application of nanocarriers in SR injection.

A green inorganic binder for material extrusion of ultra-low shrinkage and relatively high strength metakaolin ceramics at low sintering temperature

Ultra-low shrinkage and relatively high strength metakaolin ceramics printed by material extrusion were innovatively fabricated using inorganic aluminum dihydrogen phosphate (Al(H2PO4)3) as a binder and low sintering temperature. The optical microscopy, scanning electron microscopy (SEM), electronic vernier caliper, three-point bending test, Archimedes method and X-ray diffraction (XRD) were used to measure and evaluate the surface morphology, microstructure, dimensional shrinkage, flexural strength, porosity and phase composition of the printed ceramics sintered at different temperatures. The results showed that when the mass ratio of metakaolin, Al(H2PO4)3 and deionized water was 17:6:2, the rheological characteristic of the purely green inorganic ceramic slurry was very suitable for material extrusion additive manufacturing, and the corresponding printed ceramic green bodies possessed high-quality formability. The ceramic samples sintered at 750 °C possessed the best whiteness, the lowest shrinkage (<2%), relatively high flexural strength (9.02 MPa). As the sintering temperature increased, Al(H2PO4)3 transformed to aluminum metaphosphate Al(PO3)3, and then decomposed into aluminum phosphate (AlPO4) and phosphorus pentoxide gas (P2O5), which caused pores and reduced strength, and alumina oxide (Al2O3) and silicon oxide (SiO2) in metakaolin gradually transformed to mullite and cristobalite with more stable structure and higher strength.

Study on the Synthesis of BTA@MSNs Nanocarriers

Abstract Mesoporous silica, characterized by its adjustable pore size, uniform distribution, stable structure, and non-toxicity, is widely used as an encapsulating material for corrosion inhibitors. This study initially established that, compared to the high-temperature calcination method, the removal of surfactants via the solvent extraction method yields mesoporous silica with uniform size and better dispersibility. Results from N2 adsorption-desorption tests indicated that the mesoporous silica prepared by the solvent extraction method had an average pore diameter of 2.41 nm, a volume of 0.42 cc/g, and a specific surface area of 69.73 m2/g. SEM and TEM analyses showed that the BTA@MSNs nanoparticles synthesized via a one-step method were approximately 100 nm in size, whereas those prepared by the vacuum loading method were about 50 nm, both exhibiting ordered mesoporous structures. UV-vis spectrophotometry results revealed that the loading capacity of BTA in the nanoparticles produced by the one-step synthesis method was significantly lower than that in the BTA@MSNs nanoparticles prepared via the vacuum impregnation method.

Prediction of cluster energy of lithium clusters from codescriptors with application in 2D porous graphene

A lithium metal anode has a high energy density, but its applications face numerous challenges, particularly the irregular deposition of lithium dendrites, which form due to the aggregation of lithium clusters, posing serious safety risks. Research has revealed that small lithium clusters have the potential to enhance the electrode potential in Lithium-ion batteries (LIBs), and cluster energy affects the stability of lithium clusters. Modern computational tools and DFT calculations of lithium clusters can provide invaluable insights into their chemical, physical, and structural properties. However, calculating structural properties through large-scale experiments can be time-consuming and expensive. To overcome the challenges inherent in studying lithium clusters, this study employs a novel approach. We construct molecular graphs for the most stable structures and leverage CoM Polynomial computations to generate codescriptors, enabling efficient and accurate predictions of cluster energy for diverse lithium cluster configurations. The curvilinear regression analysis filters out highly significant regression equations and highly predictive codescriptors. Additionally, we investigated two molecular structures of porous graphene, namely linear and triangular, and obtained topological codescriptors’ analytical expressions by utilizing the CoM Polynomial in each case. A deeper understanding of both lithium clusters and porous graphene properties is essential for optimizing LIBs’ performance and stability.