Computational and Theoretical Chemistry最新文献

{"title":"Structure search for B7Mn2 clusters: Inverse sandwich geometry with a high-spin state","authors":"Jose Manuel Guevara-Vela ,&nbsp;J.L. Cabellos-Quiroz ,&nbsp;Sebastián Salazar-Colores ,&nbsp;P.L. Rodríguez-Kessler ,&nbsp;Alvaro Muñoz-Castro","doi":"10.1016/j.comptc.2025.115487","DOIUrl":"10.1016/j.comptc.2025.115487","url":null,"abstract":"<div><div>Herein, we present a density functional theory (DFT) investigation of the B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span>Mn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> cluster, a boron-based system doped with two manganese atoms. The most stable structure adopts an inverse sandwich configuration, in which the B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span> ring is symmetrically coordinated by two Mn atoms and exhibits a spin multiplicity of eight. Higher-energy isomers retain the B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span> wheel-like motif, with Mn atoms positioned either above the ring or at peripheral sites. The Mn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>–B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span> complex exhibits moderate interaction energy, arising from a balance between favorable electrostatic and orbital contributions and significant Pauli repulsion. Strong <span><math><mi>π</mi></math></span>-type interactions between the Mn <span><math><mi>d</mi></math></span>-orbitals and the delocalized B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span> ring lead to substantial charge transfer (<span><math><mrow><mo>∼</mo><mn>1</mn><mo>.</mo><mn>3</mn><msup><mrow><mi>e</mi></mrow><mrow><mo>−</mo></mrow></msup></mrow></math></span>), rendering the Mn centers electron-deficient. This behavior is consistent with their Lewis acidic character and a weak Mn–Mn bonding interaction. Nucleus-independent chemical shift (NICS) isosurface analysis reveals a pronounced antiaromatic character, with extended deshielding under a magnetic field applied along the <span><math><mi>z</mi></math></span>-axis. In contrast, fields oriented along the <span><math><mi>x</mi></math></span>- and <span><math><mi>y</mi></math></span>-directions produce more localized effects, highlighting the planar delocalization of the antiaromatic B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span> framework.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115487"},"PeriodicalIF":3.0,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096966","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":"An in-depth theoretical exploration of metalloborospherene-based sensors for selective CO2 capture from gas mixtures","authors":"Akbar Omidvar ,&nbsp;Fateme Esmaili","doi":"10.1016/j.comptc.2025.115482","DOIUrl":"10.1016/j.comptc.2025.115482","url":null,"abstract":"<div><div>Density functional theory (DFT) calculations are performed to investigate metalloborospherenes, La₃B₁₈ and La₃B₁₈⁻ nanoclusters, as high-efficiency materials for gas sensing applications. The main objective of this study is to assess the ability of metalloborospherenes to detect and capture CO₂ from gas mixtures, including O₂, N₂, H₂, CO, and NO. Our results reveal that CO₂ adsorption significantly alters the electronic structure of La₃B₁₈⁻, whereas O₂, N₂, H₂, NO, and CO adsorption exhibit negligible effects. CO₂ adsorption results in a significant enhancement of the band gap, increasing by approximately 39 % for La₃B₁₈ and 85 % for La₃B₁₈⁻ nanoclusters. This adsorbate-induced modulation of the band gap directly influences the sensor's electrical conductivity. The resulting change in conductivity generates an electrical signal, thereby enabling the detection of CO₂ presence. Further analysis was conducted on the application of oriented external electric fields to enhance sensor recovery.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115482"},"PeriodicalIF":3.0,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096963","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 investigation of electronic and optical properties of COF-LZU1: A two-dimensional covalent organic framework","authors":"Roya Majidi ,&nbsp;Ahmad.I. Ayesh","doi":"10.1016/j.comptc.2025.115493","DOIUrl":"10.1016/j.comptc.2025.115493","url":null,"abstract":"<div><div>In this research, electro-optical characteristics of a covalent organic framework named COF-LZU1 are examined by density functional theory. The results demonstrate that COF-LZU1 sheet is structurally stable, as indicated by its negative cohesive energy and ab initio molecular dynamics simulations. The electronic property analysis reveals the semiconducting behavior of COF-LZU1. The study further explores the optical characteristics of COF-LZU1, including the dielectric function, optical conductivity, absorption coefficient, reflection, and transmission coefficients across a broad range of photon energies. Owing to its atomic structure, COF-LZU1 displays pronounced in-plane and out-of-plane optical anisotropy. The findings indicate that the dielectric constant of COF-LZU1 is comparable to that of other highly porous sheets, such as graphdiyne. The incident light is effectively absorbed in the visible and ultraviolet regions. The material is transparent due to its low reflection coefficient and high transmission coefficient. Collectively, these optical properties suggest that COF-LZU1 has promising potential for use in optoelectronic devices, operating in the visible and ultraviolet regimes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115493"},"PeriodicalIF":3.0,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096961","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":"Probing water–formate interactions on copper surfaces: A DFT approach to co-adsorption on Cu(111)","authors":"Septia Eka Marsha Putra ,&nbsp;Indah Gumala Andirasdini ,&nbsp;Fahdzi Muttaqien","doi":"10.1016/j.comptc.2025.115485","DOIUrl":"10.1016/j.comptc.2025.115485","url":null,"abstract":"<div><div>Understanding water’s role in stabilizing adsorbates on metal surfaces is key to improving catalytic systems. Using density functional theory (DFT), we investigated the co-adsorption of formate (HCOO) and water on Cu(111). Three formate geometries were evaluated: bidentate (<span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>ads</mi></mrow></msub><mo>=</mo><mo>−</mo><mn>0</mn><mo>.</mo><mn>82</mn><mspace></mspace><mi>eV</mi></mrow></math></span>), monodentate via hydrogen (<span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>ads</mi></mrow></msub><mo>=</mo><mo>−</mo><mn>0</mn><mo>.</mo><mn>27</mn><mspace></mspace><mi>eV</mi></mrow></math></span>), and monodentate via oxygen (<span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>ads</mi></mrow></msub><mo>=</mo><mo>−</mo><mn>0</mn><mo>.</mo><mn>24</mn><mspace></mspace><mi>eV</mi></mrow></math></span>), with bidentate being the most stable. Co-adsorption with H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O enhances stability: bidentate formate shows interaction energies of <span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>int</mi></mrow></msub><mo>=</mo><mo>−</mo><mn>0</mn><mo>.</mo><mn>32</mn><mspace></mspace><mi>eV</mi></mrow></math></span> (one H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O) and <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>53</mn><mspace></mspace><mi>eV</mi></mrow></math></span> (two H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O), while monodentate forms show much weaker stabilization. The approximate 0.20 eV increase in stability per added water molecule arises mainly from hydrogen bonding between water and formate oxygens. The enhanced stability in the two-water case arises from cooperative effects, where one H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O forms a hydrogen bond with the formate oxygen and the second H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O interacts weakly with the Cu surface. These results highlight water’s key role in stabilizing bidentate formate on Cu surfaces, reinforcing its thermodynamic preference in aqueous conditions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115485"},"PeriodicalIF":3.0,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096965","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":"Comprehensive mapping of interfacial mutations in the ATG101-ATG13 protein complex that affect protein stability and interaction: Implications in autophagy regulation","authors":"Apoorv Sharma ,&nbsp;Asimul Islam ,&nbsp;Hridyesh Prakash ,&nbsp;Vijay Kumar","doi":"10.1016/j.comptc.2025.115492","DOIUrl":"10.1016/j.comptc.2025.115492","url":null,"abstract":"<div><div>Autophagy, a highly orchestrated cellular process crucial for maintaining cellular homeostasis, involves the formation of autophagosomes, double-membraned structures that engulf and degrade cellular components. Central to this process are proteins such as ATG13 and ATG101, which play multifaceted roles beyond their involvement in ATG9/ATG9A trafficking and localization. Together, ATG13 and ATG101 serve as central scaffolding units, mediating a network of interactions among various autophagy initiation subcomplexes. The challenge lies in elucidating the biochemical and biophysical functions of individual proteins and complexes, as well as understanding their collaborative roles in autophagosome biogenesis and autophagy execution. In this context, we conducted an in-silico saturation mutagenesis analysis of interfacial residues within the ATG101-ATG13 complex to predict the impact of mutations on complex stability and interaction. After analyzing a total of 1102 interfacial mutations in protein complexes, we found that the majority of these changes reduced the binding affinity and destabilized the protein. These results provide insight into how mutations affect the stability and binding of autophagic components, which can effectively predict the functional effects of mutations on the function of protein complexes. This information may help researchers understand the complexities of the autophagy process and how it relates to neurodegenerative diseases.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115492"},"PeriodicalIF":3.0,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096960","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 insight into the S+(2D) + H2 (X1Σg+) (v = 0, 1, 2; j = 0) → SH++H reaction with time-dependent quantum wave packet method","authors":"Da-Guang Yue,&nbsp;Lu-Lu Zhang,&nbsp;Dong Liu,&nbsp;Juan Zhao","doi":"10.1016/j.comptc.2025.115488","DOIUrl":"10.1016/j.comptc.2025.115488","url":null,"abstract":"<div><div>Time-dependent quantum wave packet calculations, with and without Coriolis coupling (CC) effect, are carried out on H₂S⁺(<em>X</em> ² A″) potential energy surface (PES) for the S⁺+H₂ (<em>v</em> = 0, 1, 2; <em>j</em> = 0) → SH⁺+H reactions. The reaction probabilities for total angular momentum <em>J</em>, the integral cross sections (ICSs) and the initial state-specific thermal rate constants are calculated. By comparing CC results with the centrifugal sudden (CS) approximation ones, the quantum effect is investigated. The CC effect is found to be less significant in this reaction, which may be attributed to the light atoms reactive system. Additionally, the difference between the results of considering CC effect and CS approximation becomes small as the vibrational quantum number increases. Furthermore, vibrational excitation has a pronounced effect on the title reaction.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115488"},"PeriodicalIF":3.0,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154840","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":"Radical scavenging mechanism of 1H-benzimidazole-2-yl hydrazones and kinetics with physiologically relevant radicals: A computational study","authors":"Miglena К. Georgieva ,&nbsp;Maria Argirova ,&nbsp;Denitsa Yancheva","doi":"10.1016/j.comptc.2025.115491","DOIUrl":"10.1016/j.comptc.2025.115491","url":null,"abstract":"<div><div>A detailed computational study was performed to explain the relationship between the experimentally established radical scavenging ability of 1<em>H</em>-benzimidazol-2-yl hydrazones and their structural properties. Two dihydroxypheyl substituted compounds with high antioxidant activity and one substantially less active dimethoxyphenyl derivative were studied in benzene and water, mimicking the nonpolar and polar biological medium. The possibility for different reaction pathways was evaluated by Gibbs free energies of possible reactions, respective transition states and rate constants with •ОСН₃, •OOH and •ОOСН₃. It was found that in nonpolar medium, deactivation of free radicals would occur only by HAT mechanism. In water, deactivation of free radicals would proceed mainly by SET after deprotonation. In both solvents, the three compounds are able to deactivate •OOCH₃ and stop the propagation of the lipid peroxidation reaction. The calculated overall rate coefficients showed that the 3,4-dihydroxy derivative is the most reactive one against all studied free radicals.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115491"},"PeriodicalIF":3.0,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096957","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":"Hardness, LDT, cyclic voltammetric and DFT studies of glycine-doped sodium potassium tartrate crystals","authors":"S.Jerin Blessy ,&nbsp;H. Johnson Jeyakumar ,&nbsp;P. Selvarajan ,&nbsp;A. Antony Muthu Prabhu","doi":"10.1016/j.comptc.2025.115472","DOIUrl":"10.1016/j.comptc.2025.115472","url":null,"abstract":"<div><div>Sodium potassium tartrate (SPT), commonly referred to as Rochelle salt (NaKC₄H₄O₆·4H₂O), is widely studied for its versatile properties. It exhibits ferroelectric, piezoelectric, and nonlinear optical characteristics, making it valuable in various fields. Additionally, it holds potential for applications in environmental and biomedical sectors. Research efforts focus on modifying and doping the crystal to enhance its functionality. Such modifications aim to broaden its use in areas like optoelectronics, sensing, and medical devices. This study specifically investigates the growth and properties of glycine-doped sodium potassium tartrate (GSPT) crystals. Introducing glycine as a dopant explores its effect on the crystal's physical and chemical attributes. The research employs techniques such as single-crystal XRD, LDT, hardness, cyclic voltammetry, antimicrobial activity, dielectric studies, and DFT analysis. The results from these methods are discussed in detail in this paper.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115472"},"PeriodicalIF":3.0,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217368","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":"CO2 reduction catalysis of CO doped Cu nanoparticles anchored to graphene: A DFT study","authors":"Chao Fu,&nbsp;Ya-Yuan Shi,&nbsp;Kai Li,&nbsp;Qian-Hong Guo,&nbsp;Laicai Li","doi":"10.1016/j.comptc.2025.115489","DOIUrl":"10.1016/j.comptc.2025.115489","url":null,"abstract":"<div><div>This study investigates the structural and electronic properties of graphene-supported Cu₁₉ and Cu₁₈Co nanocluster catalysts using density functional theory (DFT). The stable configurations of the catalysts were optimized, and their corresponding structural features and charge distribution characteristics were analyzed. Furthermore, we systematically explored the possible reaction mechanisms for CO₂ reduction to C1 products on both Cu₁₈Co/G and Cu₁₉/G catalysts. Through comparative analysis of reaction pathway activation energies, the optimal routes for CO₂ catalytic reduction to four distinct C1 products were identified. The study reveals that for CO production, the rate-determining step activation energies are 1.48 eV on Cu₁₈Co/G and 0.68 eV on Cu₁₉/G, respectively. For HCOOH formation, the corresponding activation barriers are 1.31 eV and 1.09 eV for Cu₁₈Co/G and Cu₁₉/G catalysts. Meanwhile, the activation energies of the rate-determining steps for the optimal pathways of CO₂ reduction to CH₃OH were determined to be 1.88 eV and 1.24 eV for Cu₁₈Co/G and Cu₁₉/G, respectively. These results indicate that the pure copper nanocluster catalyst Cu₁₉/G exhibits superior activity for the catalytic reduction of CO₂ to three major products: CO, HCOOH and CH₃OH. In contrast, for CH₄ formation, the activation barriers of the rate-determining steps were calculated to be 1.48 eV and 1.60 eV on Cu₁₈Co/G and Cu₁₉/G catalysts. Our findings reveal that the Co-doped Cu₁₈Co/G catalyst promotes selective CH₄ production in CO₂ reduction. Our systematic evaluation reveals distinct product selectivity trends for CO₂ reduction to C1 products between the two catalysts. The Cu₁₉/G system exhibits the following activity hierarchy: CO &gt; HCOOH &gt; CH₃OH &gt; CH₄, indicating unfavorable CH₄ formation kinetics. The Cu₁₈Co/G catalyst exhibits a distinct product selectivity trend for CO₂ reduction to C1 products: HCOOH &gt; CH₄ = CO &gt; CH₃OH. The CH₃OH yield was found to be the lowest among all products. Our findings aim to provide theoretical guidance for the design and optimization of CO₂ catalysts.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115489"},"PeriodicalIF":3.0,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044846","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":"DFT study in the kinetics and mechanism of the thermal decomposition of N-benzoyl-N′-phenylthiourea derivatives","authors":"T. Oswaldo Gabidia ,&nbsp;Marcos A. Loroño ,&nbsp;Ivan Mendoza ,&nbsp;José L. Paz ,&nbsp;Alberto Garrido-Schaeffer ,&nbsp;F. Thais Linares ,&nbsp;Tania Cordova-Sintjago","doi":"10.1016/j.comptc.2025.115481","DOIUrl":"10.1016/j.comptc.2025.115481","url":null,"abstract":"<div><div>This work presents a theoretical study on the mechanism of the gas phase elimination of five derivatives of N-benzoyl-N′-phenylthiourea (BPT), with substituents at the N′-phenyl ring. The reaction profiles, energy vs. reaction coordinate, were evaluated using the force of reaction and electronic flux. We investigated the electron density distribution employing CHELPG charges. Bond breaking and bond formation were analyzed using Mayer's bond order and intrinsic bond strength index (IBSI) calculations. Calculations were performed using Density Functional Theory (DFT), with Gaussian 16 software, at the B3LYP-GD3/Def2TZVPP level of theory. The results suggest that strong electron-withdrawing substituents at the N′-phenyl stabilize the initial state and raise the activation barrier. Moderate electron-withdrawing effects, e.g., 3-chloro and 4-chlorophenyl, promote a more efficient electronic reorganization leading to the transition state, lowering the energy of activation. These findings provide a quantitative framework to predict the reactivity of similar systems and optimize the design of novel compounds with specific properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115481"},"PeriodicalIF":3.0,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044843","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}