Computational and Theoretical Chemistry最新文献

{"title":"Study of electrochemical properties, mechanical properties, and lithium ion diffusion of Ni and N co- doped LiFePO4 based on first principles","authors":"Xinyang Zhao,&nbsp;Fazhan Wang,&nbsp;Kai Jiang,&nbsp;Yumeng Cai,&nbsp;Xiaopeng Li,&nbsp;Haochen Wang,&nbsp;Haizhou Zhang,&nbsp;Lujia Yu","doi":"10.1016/j.comptc.2025.115236","DOIUrl":"10.1016/j.comptc.2025.115236","url":null,"abstract":"<div><div>This study analyzes the stability, volume change rate, embedding voltage, lithium ion diffusion, and mechanical properties of Ni, N co-doped LiFePO₄ using density functional theory (DFT) calculations. Ni,N doping reduces formation energy to −1.5 eV compared to pristine LiFePO₄, stabilizing the olivine framework during lithiation/de-lithiation. The doping of Ni and N introduces impurity bands, and the band gap before and after doping decreases from 3.71 eV to 1.2 eV, which enhances the electronic conductivity. Meanwhile, the migration barrier is reduced from 0.57 eV to about 0.45 eV and the diffusion coefficient is improved by two orders of magnitude. In addition, nickel doping leads to changes in the local electronic structure, and the reduced electron localization helps the migration of lithium ions. Finally, doping enhances the stiffness, hardness of the material, which further improves its overall performance.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115236"},"PeriodicalIF":3.0,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A density functional theory investigation of the adsorption of CH4, CO, CO2, H2, H2O, N2, NH3, NO, and NO2 on Mg20 and Mg19Zn clusters","authors":"Mohsen Doust Mohammadi ,&nbsp;Karwan Wasman Qadir ,&nbsp;Hewa Y. Abdullah","doi":"10.1016/j.comptc.2025.115227","DOIUrl":"10.1016/j.comptc.2025.115227","url":null,"abstract":"<div><div>This study investigates the adsorption mechanisms and electronic properties of small molecules (CH₄, CO, CO₂, H₂, H₂O, N₂, NH₃, NO, and NO₂) on pristine Mg₂₀ and Zn-doped Mg₁₉Zn clusters using advanced computational methods. Density Functional Theory (DFT) calculations with the ωB97XD functional and Def2SVPP basis set were employed to accurately capture dispersion interactions and electronic structure. Cluster geometries were globally optimized using the Artificial Bee Colony algorithm, while Natural Bond Orbital (NBO) analysis and Quantum Theory of Atoms in Molecules (QTAIM) provided insights into charge transfer mechanisms and bonding nature. Non-Covalent Interaction analysis via Reduced Density Gradient (NCI-RDG) and Total Density of States (TDOS) calculations were also performed to examine molecular adsorption effects and Zn doping. The adsorption energy trends revealed significant variation in interaction strengths. Polar and reactive molecules, such as H₂O and NO₂, exhibited the highest adsorption energies, with NO₂ showing the strongest binding at −68.80 kcal·mol⁻¹ (Mg₂₀) and − 72.38 kcal·mol⁻¹ (Mg₁₉Zn). Nonpolar gases like CH₄ and H₂ demonstrated weak interactions, with adsorption energies ranging from −0.85 to −1.82 kcal·mol⁻¹. The Mg₁₉Zn cluster consistently showed higher adsorption energies, particularly for polar molecules, due to Zn's influence on the electronic properties of the cluster. Electronic property analysis at bond critical points (BCPs) using QTAIM indicated that the interaction type and strength were system-dependent, with stronger covalent and ionic interactions for molecules like H₂O, NH₃, NO, and NO₂. The substitution of Mg with Zn in Mg₁₉Zn enhanced the ionic and polar nature of interactions. These findings highlight the role of cluster composition in modulating adsorption behavior and provide key insights for the design of optimized materials for gas sensing and catalysis applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115227"},"PeriodicalIF":3.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the electronic and adsorption properties of MoSe2 nanosheets by CuO, NiO and pair CuO-NiO metal oxide doping for efficient sensing of caffeine molecule: A DFT study","authors":"Farag M.A. Altalbawy ,&nbsp;Shaker Al-Hasnaawei ,&nbsp;Prakash Kanjariya ,&nbsp;Anjan Kumar ,&nbsp;Asha Rajiv ,&nbsp;Debasish Shit ,&nbsp;Helen Merina Albert ,&nbsp;Sumit Pokhriyal","doi":"10.1016/j.comptc.2025.115234","DOIUrl":"10.1016/j.comptc.2025.115234","url":null,"abstract":"<div><div>In this work, the structures and electronic properties of CuO and NiO doped MoSe₂ nanosheets are investigated using the density functional theory calculations. The structural stability of these metal oxide doped systems was verified using the binding energy analysis, and thus the CuO doped MoSe₂ nanosheets are selected for adsorption and sensing of caffeine molecules. The adsorption energies, density of states, charge density difference, work functions and band structures were examined for the adsorption systems. Caffeine molecules are initially positioned on the CuO clusters of the CuO-MoSe₂ nanosheets, and after the adsorption, the O and N atoms are strongly adsorbed to the CuO clusters. Based on band structure calculations, CuO and NiO doped MoSe₂ nanosheets exhibited semiconductor property and enhanced conductivity because of band gap reduction. These results provide theoretical basis, which is useful in optimizing and developing novel metal oxide doped MoSe₂ nanosheets as sensors for caffeine detection.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115234"},"PeriodicalIF":3.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improved nanocarrier systems based on noble metal (Pd, Pt, ag and au) modified BSe nanosheets for β-lapachone drug delivery","authors":"Farag M.A. Altalbawy ,&nbsp;Shaker Al-Hasnaawei ,&nbsp;Suranjana V. Mayani ,&nbsp;G. Padma Priya ,&nbsp;Abhinav Kumar ,&nbsp;Aditya Kashyap ,&nbsp;V. Kavitha ,&nbsp;Kamal Kant Joshi","doi":"10.1016/j.comptc.2025.115233","DOIUrl":"10.1016/j.comptc.2025.115233","url":null,"abstract":"<div><div>The adsorption behaviors of <em>β</em>-lapachone drug molecules on the noble metal (Pd, Pt, Ag and Au) modified BSe nanosheets were investigated using the first principles method. The Pd, Pt, Ag and Au doped BSe substrates exhibit good geometric stability following their large formation energies. The conductivity has been substantially enhanced for BSe monolayers after the modification of surface by Pt and Au atoms, which are subsequently utilized for adsorption and delivery of drug molecules. The O atoms of the <em>β</em>-lapachone drug are the most favorable adsorption sites for reaction with Pt and Au modified BSe nanosheets. The negative adsorption energies verify the stability of adsorption configurations with optimized structures. The charge density difference, work functions and band structures are analyzed to gain insights into the drug delivery systems. Our theoretical results would provide effective basis for experimental design of <em>β</em>-lapachone drug delivery systems using the noble metal modified BSe nanosheets.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115233"},"PeriodicalIF":3.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles calculations of the electronic structure and lattice dynamics of ytterbium (Yb) vacancy color Center in Diamond","authors":"Xin Tan ,&nbsp;Zhengyu Liang ,&nbsp;Jian Wang ,&nbsp;Qiao Yang ,&nbsp;Zhanqing He ,&nbsp;Hui Qi ,&nbsp;Chenglei Yang ,&nbsp;Zhiyu Wang","doi":"10.1016/j.comptc.2025.115226","DOIUrl":"10.1016/j.comptc.2025.115226","url":null,"abstract":"<div><div>Ytterbium (Yb) doping in diamond has shown promising potential in optoelectronic applications, standing out among rare-earth-doped luminescent materials. In this study, first-principles calculations based on density functional theory (DFT) were employed to investigate the defect structure, electronic structure, and lattice dynamics of the Yb vacancy color center in diamond. We accurately predicted the zero-phonon line (ZPL) energy corresponding to a wavelength of 1003 nm, considering spin-orbit coupling (SOC), a first in such studies. Band structure and density of states calculations revealed the significant influence of Yb’s 4f orbital characteristics on the system's structure. Lattice Dynamics analysis identified two local vibrational modes of Yb at 26 THz, providing new insights into the phonon dynamics and photoluminescence mechanism of the Yb vacancy color center. These findings offer theoretical insights for further exploration of Yb-doped diamond's properties and applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115226"},"PeriodicalIF":3.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834728","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electromechanical behavior of dual network polyethylene oxide/polyvinyl alcohol composite hydrogel electrolyte for metal-air battery: A DFT and molecular dynamics approach.","authors":"Nkechi Elizabeth Offia-Kalu ,&nbsp;Bernice Ngwi Abraham ,&nbsp;Joseph Ekhebume Ogbezode ,&nbsp;Vitalis Anye ,&nbsp;Simeon Chukwudozie Nwanonenyi ,&nbsp;Abdulhakeem Bello","doi":"10.1016/j.comptc.2025.115232","DOIUrl":"10.1016/j.comptc.2025.115232","url":null,"abstract":"<div><div>Hydrogel electrolytes for metal-air batteries have recently gained attention. However, absence of well-optimized data on their structure-property relationship at the atomic scale limits their practical application. Density functional theory and molecular dynamics techniques were used to investigate the electronic, energetic, transport, and mechanical properties of polyethylene oxide (PEO)/polyvinyl alcohol (PVA) hydrogel electrolytes. Frontier Molecular Orbitals of the PEO molecular chain exhibited its electron transfer potential, and a negative band gap confirmed its stability. The highest binding energy was 374.7 × 10¹⁰ kcal/mol at 343 K. Greater binding energy of the order 0.6 &gt; 0.8 &gt; 1.0 &gt; 0.4 &gt; 0.2 &gt; 1.2 was achieved with optimal value of 0.6 wt% crosslinker concentration. Mean square displacement of potassium ions (K⁺) remained constant with time while diffusion coefficient exhibited a linear correlation with temperatures. Hydrogel composition had varying effects on elastic moduli. The structure-property correlation of PEO and PVA is extremely beneficial in development of enhanced quasi-solid polymer electrolytes for metal-air batteries.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115232"},"PeriodicalIF":3.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Possibility of gallium sulfide nanoflakes for detection and adsorption of O2 and H2O: A DFT and thermodynamic perspective","authors":"Jyoti Rai ,&nbsp;Kuldeep Kumar ,&nbsp;Mukesh Kumar Verma ,&nbsp;Munish Sharma","doi":"10.1016/j.comptc.2025.115231","DOIUrl":"10.1016/j.comptc.2025.115231","url":null,"abstract":"<div><div>In this study, environmental oxygen and water interaction-driven electronic and thermodynamic properties of pristine and hydrogenated gallium sulfide nanoflakes (GaS-NF) in armchair (AC) and zigzag (ZZ) configurations have been reported. The hydrogenation increases the interaction between GaS nanoflakes, particularly in the zigzag (ZZ) configuration, and the molecules, suggesting enhanced electronic sensitivity in hydrogenated nanoflakes. The ZZ configuration, particularly in the hydrogenated state, shows pronounced reactivity with O₂, maintaining physisorption, as evidenced by the appearance of a prominent O(2p) peak in the density of states analysis. The oxygen interaction increases the quantum capacitance value up to 250 μF/cm² and 200 μF/cm² in zigzag pristine and hydrogenated nanoflake, respectively. Scanning tunneling microscopy (STM) reveals more pronounced electronic localization at the edges. Thermodynamic analysis indicates high adsorption probabilities for both O₂ and H₂O at low temperatures and pressures, with the ZZ configuration being suitable for oxygen detection and the AC configuration for humidity sensing and water filtration applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115231"},"PeriodicalIF":3.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Porphyrin-based Nanorings for sensitive Tabun detection: Insights from density functional theory","authors":"Farnaz Behmagham ,&nbsp;Sattar Arshadi ,&nbsp;Zahraa Sabah Ghnim ,&nbsp;Asha Rajiv ,&nbsp;Ayat Hussein Adhab ,&nbsp;Aman Shankhyan ,&nbsp;Morug Salih Mahdi ,&nbsp;Aseel Salah Mansoor ,&nbsp;Usama Kadem Radi ,&nbsp;Nasr Saadoun Abd","doi":"10.1016/j.comptc.2025.115230","DOIUrl":"10.1016/j.comptc.2025.115230","url":null,"abstract":"<div><div>Tabun is a highly toxic nerve agent that poses significant risks to human health and safety, as well as ecological systems. Its odorless nature complicates detection, highlighting the urgent need for advanced detection technologies to mitigate potential exposure. This study investigates the sensing capabilities of porphyrin-based nanorings, specifically Zinc-(NRP4Zn4) and Magnesium-incorporated (NRP4Mg4) configurations. Utilizing DFT calculations at the CAM-B3LYP/6-31G* level of theory, we comprehensively analyzed their geometrical structures, electronic properties, binding energies, electron transfer numbers, density of states, and HOMO-LUMO distributions. The results indicated significant interactions between the nanorings and Tabun, with significant changes in electronic structure and increased negative charge density on their surfaces. Notably, the binding energies and energy gap alterations suggest that Magnesium-incorporated (NRP4Mg4) configurations could serve as effective sensors for Tabun detection. These findings position NRP4Mg4 nanoring structure as promising candidates for developing efficient sensor capable of rapid and sensitive Tabun detection.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115230"},"PeriodicalIF":3.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical insights into the optoelectronic properties of (1,1′-biphenyl-1-H-imidazol-2-yl)methanone derivatives: DFT, CDFT and TD-DFT analysis","authors":"Louis-Charl Cloete Coetzee ,&nbsp;Thompho Jason Rashamuse ,&nbsp;Nomampondo Penelope Magwa","doi":"10.1016/j.comptc.2025.115229","DOIUrl":"10.1016/j.comptc.2025.115229","url":null,"abstract":"<div><div>In this study, the compounds (4′-diphenylamino)-[1,1′-biphenyl]-4)(4-(4′-(diphenylamino)-[1,1′-biphenyl]-4)-1-methyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L1-Methyl</strong>), (4′-diphenylamino)-[1,1′-biphenyl]-4)(4-(4′-(diphenylamino)-[1,1′-biphenyl]-4)-1-octyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L1-Octyl</strong>), (4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)(4-(4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)-1-methyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L2-Methyl</strong>), (4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)(4-(4’-9<em>H</em>-carbazol-9-yl)-[1,1′-biphenyl]-4)-1-octyl-1<em>H</em>-imidazol-2-yl)methanone (<strong>L2-Octyl</strong>) were evaluated for optoelectronic properties in the gas phase, using Density Functional Theory (DFT), Conceptual Density Functional Theory (CDFT) and Time-Dependent Density Functional Theory (TD-DFT) calculations. Through TD-DFT calculations, various charge transfer (CT) parameters, such as the disparity between the overall extent of electron-hole spatial extension and the distance of CT (<em>t</em>_index), overlap parameter (<em>S</em>_r), electron-delocalization index (EDI), hole-delocalization index (HDI), binding energies, excitation energies, transition density matrices (TDM), transition dipole moment densities (TDMD), ghost hunter indices, and charge transfer spectra (CTS), were employed to investigate the electron excitation processes in five different excited states, revealing a comprehensive description of these excited state parameters. Notably, local excitations were observed consistently throughout all excited states in the compounds, which is desirable for luminescence. Moreover, a correlation between electron-hole overlap and the length of the alkyl chain was also observed, which was consistent with various other parameters such as C_ele, C_hole, RMSD of electron, RMSD of hole, reorganization energies (λ_e and λ_h), electronic coupling (<em>t</em>_<em>e</em> and <em>t</em>_<em>h</em>), ionization potential (<em>IP</em>), electron affinity (<em>EA</em>), hardness (η), electronegativity (χ), electron donating powers (ω⁻) and electron accepting powers (ω⁺), localized orbital locator π-over plane (LOLIPOP), radiative lifetimes (τ), molar emission coefficients (ε_em), and molar absorption coefficients (ε_Abs). Through CDFT calculations, a potential radical attack on the carbonyl moiety of each compound was identified, explained using the Intrinsic Bond Strength Index (IBSI^IGMH) derived from the Hirshfeld partition. This descriptor can aid in enhancing the lifespan of OLED devices. Covalent character was observed across all the compounds, which could contribute to their stability and performance in optoelectronic applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115229"},"PeriodicalIF":3.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of the Na2CdEDTA complex, and density functional theory (DFT) study of EDTA species","authors":"Jhonatan Rabanal-Sanchez ,&nbsp;Jaime Vega-Chacon ,&nbsp;Yossimar Carrillo-Luna ,&nbsp;Jaime Rosales-Rimache","doi":"10.1016/j.comptc.2025.115213","DOIUrl":"10.1016/j.comptc.2025.115213","url":null,"abstract":"<div><div>Cadmium, a toxic environmental contaminant, accumulates in the food chain, causing oxidative stress and health risks, necessitating detection methods. Our study employs Density Functional Theory (DFT) to investigate the electronic structure and reactivity of EDTA microspecies, focusing on their highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) using ORCA 5.0 and the B3LYP functional. Geometric optimizations utilized the def2-SVP basis set, and the calculations incorporated advanced convergence techniques to ensure accuracy. The results revealed ten distinct EDTA microspecies, each exhibiting unique electronic properties. Notably, the -4YO microspecies predominates at pH levels of 7 or higher, characterized by a high HOMO energy and significant electron delocalization. Reactivity assessments demonstrated varying stability and chemical behavior across the microspecies, with the -4YO showing a propensity for rapid reactions due to electrostatic repulsion among negative charges. The study also synthesized the Na₂CdEDTA complex, characterized by UV–Vis, FT-IR, and XRD techniques. XRD confirmed a distinct crystalline structure, while FT-IR and UV–Vis analyses indicated coordination between Cd²⁺ ions and EDTA's carboxyl groups. The findings emphasize the significant influence of pH on EDTA's chelating efficiency, highlighting its potential in applications like water purification and medical treatment. This work provides a comprehensive understanding of EDTA's electronic structure, reactivity, and complexation behavior with metal ions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115213"},"PeriodicalIF":3.0,"publicationDate":"2025-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}