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Structural Family of the CaMg[B2O5] Kurchatovite: Structure Features, Polytypical Complexity, DFT Analysis, and Comparative Crystal Chemistry of Divalent Cation Pyroborates
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020179
S. M. Aksenov, D. A. Banaru, A. M. Banaru, A. A. Antonov, N. A. Kabanova, A. N. Kuznetsov, E. L. Belokoneva, N. A. Yamnova, D. V. Deineko, N. A. Chervonnaya, N. V. Chukanov, V. A. Blatov
{"title":"Structural Family of the CaMg[B2O5] Kurchatovite: Structure Features, Polytypical Complexity, DFT Analysis, and Comparative Crystal Chemistry of Divalent Cation Pyroborates","authors":"S. M. Aksenov,&nbsp;D. A. Banaru,&nbsp;A. M. Banaru,&nbsp;A. A. Antonov,&nbsp;N. A. Kabanova,&nbsp;A. N. Kuznetsov,&nbsp;E. L. Belokoneva,&nbsp;N. A. Yamnova,&nbsp;D. V. Deineko,&nbsp;N. A. Chervonnaya,&nbsp;N. V. Chukanov,&nbsp;V. A. Blatov","doi":"10.1134/S0022476625020179","DOIUrl":"10.1134/S0022476625020179","url":null,"abstract":"<p>Natural and synthetic borates occupy a special place in the extensive class of polytypism-exhibiting layered inorganic compounds with modular structures. The present work presents a repeated modular analysis of kurchatovite and clinokurchatovite CaMg[B<sub>2</sub>O<sub>5</sub>] crystal structures using the OD formalism as well as a topological analysis of the geometry and complexity of their polytypes crystal structures which were optimized by quantum chemical methods. The polytypic nature of kurchatovite, clinokurchatovite, and SrCd[B<sub>2</sub>O<sub>5</sub>] structures is confirmed by the data obtained for these compounds. Theoretical IR spectra obtained for clinokurchatovite completely agree with the experimental ones. For polytypic structures, the IR spectrum can be used as a kind of empirical measure of structural complexity: the number of normal modes increases with decreasing symmetry and increasing number of vibrational degrees of freedom per unit cell. Comparative crystal chemical analysis reveals a symmetrical relationship between a large number of divalent <span>(M_{2}^{2+}[{{text{B}}_{2}}{{text{O}}_{5}}])</span> pyroborates (<i>M</i> = Ca, Sr, Pb, Mg, Mn–Ni, Zn, Cd) which can be also combined into a single structural shimazakiite (Cd<sub>2</sub>[B<sub>2</sub>O<sub>5</sub>]) OD family consisting of three types of OD layers.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"407 - 433"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural Research of Li Doped ZnO Powders
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020155
M. V. Shestakov, A. A. Gippius, A. N. Baranov
{"title":"Structural Research of Li Doped ZnO Powders","authors":"M. V. Shestakov,&nbsp;A. A. Gippius,&nbsp;A. N. Baranov","doi":"10.1134/S0022476625020155","DOIUrl":"10.1134/S0022476625020155","url":null,"abstract":"<p>In this article, a series of Li-doped ZnO powders was prepared by melt growth from salt mixtures and investigated by means of Mass-Spectrometry (MS), Scanning Electron Microscopy (SEM), Powder X-Ray Diffraction (PXRD), Raman, Photoluminescence (PL) and Nuclear Magnetic Resonance (NMR) spectroscopies. The MS found that the Li concentration fell into the range from 0.87 at. % to 3.31 at. % for the prepared Li-doped powders. The powders constituted of slightly elongated particles, covering broad range from hundred nanometres to couple micrometres, as shown by SEM. The PXRD showed that the particles of all powders crystallized in the wurtzite (ZnO) structure with no impurities. The Rietveld analysis found that Li occupied octahedral interstitial positions in the ZnO lattice, together with the contraction of the lattice parameters <i>a</i> and <i>c</i> by 0.09% and 0.13%, respectively, upon doping with 1% of Li ions. The Raman spectra exhibited A<sub>1</sub><sup>(LO)</sup> and E<sub>1</sub><sup>(LO)</sup> peaks absent in the undoped sample, supporting the Li incorporation into the ZnO lattice. The PL spectra of Li-doped samples exhibited a visible (~2.13 eV) and near infrared (~1.62 eV) luminescent bands associated with intrinsic defects and Li–Li nanoclusters, respectively. The presence of octahedral Li site along with multiple scattered Li sites was proved with almost zero electric field gradient (EFG) originating from octahedral voids in the wurtzite and various non-zero EFG in course of NMR measurement. Finally, the conducted structural research confirmed incorporation of Li into octahedral interstitials of the ZnO lattice supporting possible formation of Li–Li nanoclusters luminescent in the near infrared range.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"386 - 398"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Analysis of the Indium–Gallium–Zinc Oxide Semiconductor Structure 氧化铟镓锌半导体结构的合成与分析
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020052
D. A. Vinnik, A. I. Kovalev, D. P. Sherstyuk, D. E. Zhivulin, G. M. Zirnik, T. V. Batmanova
{"title":"Synthesis and Analysis of the Indium–Gallium–Zinc Oxide Semiconductor Structure","authors":"D. A. Vinnik,&nbsp;A. I. Kovalev,&nbsp;D. P. Sherstyuk,&nbsp;D. E. Zhivulin,&nbsp;G. M. Zirnik,&nbsp;T. V. Batmanova","doi":"10.1134/S0022476625020052","DOIUrl":"10.1134/S0022476625020052","url":null,"abstract":"<p>A solid-phase synthesis of the InGaZn<sub>2</sub>O<sub>5</sub> semiconductor oxide is reported; its phase composition, structure, and morphology are analyzed using XRD, full-profile XRD analysis, scanning electron microscopy, energy-dispersive X-ray spectroscopy, IR spectroscopy, and Raman spectroscopy. It is shown that the studied compound corresponds to the InGaZn<sub>2</sub>O<sub>5</sub> structure, <i>P</i>6<sub>3</sub>/<i>mmc</i> space group; its structural parameters are reported. The sample prepared under the chosen conditions has morphology characterized by polydispersity, presence of agglomerates, and by the absence of pronounced crystallite faceting. IR and Raman spectra of InGaZn<sub>2</sub>O<sub>5</sub> are reported for the first time.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"261 - 268"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, Crystal Structure and Spectral Characterization of 5-Methyl-2-(Propan-2-yl)Cyclohexyl Cyanoacetate and 1,3,3-Trimethylbicyclo[2.2.1]Heptan-2-yl Cyanoacetate 5-甲基-2-(丙-2-基)环己基氰基乙酸酯和 1,3,3-三甲基双环[2.2.1]庚烷-2-基氰基乙酸酯的合成、晶体结构和光谱特性分析
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020167
F. S. Mohamed, J. Bąkowicz, B. Dziuk, G. A. M. Nawwar
{"title":"Synthesis, Crystal Structure and Spectral Characterization of 5-Methyl-2-(Propan-2-yl)Cyclohexyl Cyanoacetate and 1,3,3-Trimethylbicyclo[2.2.1]Heptan-2-yl Cyanoacetate","authors":"F. S. Mohamed,&nbsp;J. Bąkowicz,&nbsp;B. Dziuk,&nbsp;G. A. M. Nawwar","doi":"10.1134/S0022476625020167","DOIUrl":"10.1134/S0022476625020167","url":null,"abstract":"<p>The titled compounds are synthesized using a conventional esterification method, involving the reaction of the desired alcohol with cyanoacetic acid. Single crystal is obtained through recrystallization. The compounds are characterized using elemental analysis, IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR spectroscopy, and mass spectrometry. The structural parameters, including bond distances and angles, are analyzed and discussed based on X-ray study result. The study reveals that the hydrogen atoms of the methylene groups in the two synthesized compounds exhibit a rigid C–H rotating group. The absolute configuration of the stereogenic centers in both compounds is consistent with the substrate used in their synthesis.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"399 - 406"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of Substitutional Doping by Boron and Nitrogen Atoms on Electronic and Optical Characteristics of Diamanes
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020027
A. A. Grekova, K. S. Grishakov, K. P. Katin, M. M. Maslov
{"title":"Influence of Substitutional Doping by Boron and Nitrogen Atoms on Electronic and Optical Characteristics of Diamanes","authors":"A. A. Grekova,&nbsp;K. S. Grishakov,&nbsp;K. P. Katin,&nbsp;M. M. Maslov","doi":"10.1134/S0022476625020027","DOIUrl":"10.1134/S0022476625020027","url":null,"abstract":"<p>The influence of nitrogen and boron dopants on the electronic and optical properties of carbon diamanes with the AA packing is studied. The conducted density functional theory calculations show that introducing high concentrations of impurity atoms (6.3% and 12.5% of the number of carbon atoms) into the diamane structure has almost no effect on the lattice constant but significantly changes the band gap: it increases by 0.97 eV upon the introduction of nitrogen atoms, decreases by 0.94 eV upon the introduction of boron atoms, and decreases by 0.82 eV upon the simultaneous introduction of both atoms. These structural and electronic properties suggest that boron- and nitrogen-doped diamanes can be used in the synthesis of lateral heterostructures for the production of nanoelectronic devices. The recorded Raman and IR spectra can be used to identify doped diamanes by means of characteristic vibrational modes of boron and nitrogen atoms inside the diamane crystal lattice.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"230 - 239"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Structures of Bidentate Lewis Acid Complexes R[OB(C6F5)2]2 (R = C2H4, p-C6H4) with Pyrazine
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S002247662502012X
P. I. Kudina, M. A. Kryukova, I. V. Kazakov
{"title":"Synthesis and Structures of Bidentate Lewis Acid Complexes R[OB(C6F5)2]2 (R = C2H4, p-C6H4) with Pyrazine","authors":"P. I. Kudina,&nbsp;M. A. Kryukova,&nbsp;I. V. Kazakov","doi":"10.1134/S002247662502012X","DOIUrl":"10.1134/S002247662502012X","url":null,"abstract":"<p>Single crystals of complexes between bidentate Lewis acids R[OB(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>2</sub> (R = C<sub>2</sub>H<sub>4</sub>, <i>p</i>-C<sub>6</sub>H<sub>4</sub>) and pyrazine (pyz) are obtained for the first time and characterized by the single crystal X-ray diffraction analysis. Despite the possible formation of polymeric compounds, there is the monodentate coordination of pyrazine molecules to each of boron atoms of bidentate acid.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"346 - 352"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electronic Structure of Toluic Acid Isomers 甲苯酸异构体的电子结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S002247662502009X
A. V. Shurygin, I. A. Kurbatov, D. A. Rivas Velaskes, A. N. Mazeika, V. V. Korochentsev, V. I. Nemtinov, S. M. Pisarev
{"title":"Electronic Structure of Toluic Acid Isomers","authors":"A. V. Shurygin,&nbsp;I. A. Kurbatov,&nbsp;D. A. Rivas Velaskes,&nbsp;A. N. Mazeika,&nbsp;V. V. Korochentsev,&nbsp;V. I. Nemtinov,&nbsp;S. M. Pisarev","doi":"10.1134/S002247662502009X","DOIUrl":"10.1134/S002247662502009X","url":null,"abstract":"<p>Spatial, vibrational, and electronic structures of ortho-, meta-, and para-isomers of toluic acid are calculated by density functional theory methods. Energies and locations of molecular orbitals are obtained. The Mulliken atomic charge distribution is analyzed. The valence and core spectra of electronic levels of <i>p</i>-toluic acid are measured for the first time by X-ray photoelectron spectroscopy techniques and interpreted. Optical absorption spectra are recorded in solutions with different ethanol concentrations. The unit cell parameters are determined by X-ray diffraction techniques. The effect of the methyl group on the electronic structure and excited states is revealed together with reactivity. The applicability of toluic acid isomers as the ligand environment in REE complexes is shown.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"304 - 319"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Donor-Acceptor Complexes of the Lewis Acid Ga[N(C6F5)2]3 with Pyridine and Diethyl Ether
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020040
A. S. Zavgorodnii, M. A. Kryukova, A. Y. Timoshkin
{"title":"Donor-Acceptor Complexes of the Lewis Acid Ga[N(C6F5)2]3 with Pyridine and Diethyl Ether","authors":"A. S. Zavgorodnii,&nbsp;M. A. Kryukova,&nbsp;A. Y. Timoshkin","doi":"10.1134/S0022476625020040","DOIUrl":"10.1134/S0022476625020040","url":null,"abstract":"<p>Donor-acceptor complexes of the Ga[N(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub> Lewis acid with pyridine and diethyl ether are prepared for the first time and characterized by single-crystal XRD. The gallium atom in the complexes has a trigonal-pyramidal environment with bond angles significantly differing from the tetrahedral ones, indicating a hindered character of the transformation of the Lewis acid from the free state to the geometry of the donor-acceptor complex.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"251 - 260"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Erratum to: Study of the Effect of Synthesis Parameters on the Phase Formation Conditions for Indium, Gallium, and Zinc Oxides
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020180
I. A. Solizoda, S. A. Sozykin, G. M. Zirnik, A. Chernukha, S. A. Gudkova, D. A. Vinnik
{"title":"Erratum to: Study of the Effect of Synthesis Parameters on the Phase Formation Conditions for Indium, Gallium, and Zinc Oxides","authors":"I. A. Solizoda,&nbsp;S. A. Sozykin,&nbsp;G. M. Zirnik,&nbsp;A. Chernukha,&nbsp;S. A. Gudkova,&nbsp;D. A. Vinnik","doi":"10.1134/S0022476625020180","DOIUrl":"10.1134/S0022476625020180","url":null,"abstract":"","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"434 - 434"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical Investigation of the Effect of Intermolecular Interactions on the Spectrum of Doubly Ionized States in Uracil-nH2O (n = 1-4) Systems
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-10 DOI: 10.1134/S0022476625020039
V. M. Grishkova, O. R. Kritskiy, A. B. Trofimov, A. D. Skitnevskaya
{"title":"Theoretical Investigation of the Effect of Intermolecular Interactions on the Spectrum of Doubly Ionized States in Uracil-nH2O (n = 1-4) Systems","authors":"V. M. Grishkova,&nbsp;O. R. Kritskiy,&nbsp;A. B. Trofimov,&nbsp;A. D. Skitnevskaya","doi":"10.1134/S0022476625020039","DOIUrl":"10.1134/S0022476625020039","url":null,"abstract":"<p>The formation of radical-cation states with vacancies in inner-valence levels upon the effect of ionizing radiation on biological systems can initiate electron-emission relaxation processes. Ionization of the initial molecule with the formation of the dicationic state corresponds to the Auger decay. If molecules of the nearest environment are ionized, then it is the intermolecular Coulombic decay (ICD). Recent studies show that intermolecular interactions, including those with a solvent, are an important factor determining the probability of such relaxation processes and their energy characteristics. DNA and RNA nucleic bases are known to have some amount of water molecules in their nearest environments. In this work, using the equation-of-motion method in the EOM-DIP-CCSD variant, we consider the effect of the number of water molecules and their orientations in uracil complexes (U) U–<i>n</i>H<sub>2</sub>O, <i>n</i> = 1-4 on the spectrum of dicationic states formed by the described processes. It is shown that the lowest energies of ICD states are due to water coordination to uracil at positions most characteristic of RNA. The energy of states with vacancies on different molecules decreases with increasing number of water molecules from 1 to 3, and then remains invariant. The number of ICD dicationic states increases with increasing number of environment molecules, which indicates the significant role of nonlocal decays in solution.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"240 - 250"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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