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Quantitative ab initio multireference investigation of the ground and low-lying electronic states of the diatomic molecule ScV
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-17 DOI: 10.1016/j.cplett.2025.141977
Magdalene Liosi, Aristotle Papakondylis
{"title":"Quantitative ab initio multireference investigation of the ground and low-lying electronic states of the diatomic molecule ScV","authors":"Magdalene Liosi,&nbsp;Aristotle Papakondylis","doi":"10.1016/j.cplett.2025.141977","DOIUrl":"10.1016/j.cplett.2025.141977","url":null,"abstract":"<div><div>The lowest electronic states of the transition intermetallic ScV molecule have been studied by first principles employing the multireference configuration interaction technique and basis sets of quadruple-ζ quality. The ground state was found to be of X<sup>7</sup>Σ<sup>+</sup> symmetry with a binding energy of <em>D</em><sub>0</sub><sup>0</sup> = 22.5 kcal/mol relative to the ground separated atom limit and <em>r</em><sub>e</sub> = 2.571 Å. Full potential energy curves were constructed for a total of 26 low-lying Λ-S states of ScV, extracting spectroscopic constants, as well. In addition, an effort was made to rationalize the nature of the chemical bond in the different states of the system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 141977"},"PeriodicalIF":2.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Accurate structures and rotational constants of nitroaromatic explosives and their taggants at DFT cost by Pisa composite schemes and vibrational perturbation theory
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-15 DOI: 10.1016/j.cplett.2025.141956
Vincenzo Barone , Federico Lazzari , Silvia Di Grande , Luigi Crisci
{"title":"Accurate structures and rotational constants of nitroaromatic explosives and their taggants at DFT cost by Pisa composite schemes and vibrational perturbation theory","authors":"Vincenzo Barone ,&nbsp;Federico Lazzari ,&nbsp;Silvia Di Grande ,&nbsp;Luigi Crisci","doi":"10.1016/j.cplett.2025.141956","DOIUrl":"10.1016/j.cplett.2025.141956","url":null,"abstract":"<div><div>The structures and rotational constants of representative nitroaromatic explosives and their taggants have been analyzed combining composite quantum chemical schemes and second order vibrational perturbation theory. The vibrational corrections obtained by a hybrid density functional together with the equilibrium geometries calculated by explicitly correlated wave function methods or double hybrid functionals show average deviations of around 0. 1% from the experimental rotational constants, which correspond to errors of approximately 1 mÅ for bond lengths and 0.1 degrees for valence angles. Beyond the intrinsic interest of the molecules investigated, this work confirms that spectroscopic analyses of large systems can now benefit from an accurate, low-cost computational tool.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141956"},"PeriodicalIF":2.8,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427870","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}
引用次数: 0
Study on the degradation performance of tetracycline in water by chitin-based biochar-Bi2O3
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-14 DOI: 10.1016/j.cplett.2025.141967
Peng Lu , Yuqi Peng , Xiaoxue Wang , Shiying Chen , Jing Shang , Shuyu Qi , Yue Yang , Xueli Hu , Zilong Zhao
{"title":"Study on the degradation performance of tetracycline in water by chitin-based biochar-Bi2O3","authors":"Peng Lu ,&nbsp;Yuqi Peng ,&nbsp;Xiaoxue Wang ,&nbsp;Shiying Chen ,&nbsp;Jing Shang ,&nbsp;Shuyu Qi ,&nbsp;Yue Yang ,&nbsp;Xueli Hu ,&nbsp;Zilong Zhao","doi":"10.1016/j.cplett.2025.141967","DOIUrl":"10.1016/j.cplett.2025.141967","url":null,"abstract":"<div><div>To enhance the photocatalytic degradation performance of Bi<sub>2</sub>O<sub>3</sub> against tetracycline (TC) pollutants, a Biochar/Bi<sub>2</sub>O<sub>3</sub> (BC/Bi<sub>2</sub>O<sub>3</sub>) composite photocatalyst was synthesized using chitin as a carbon source through a one-step calcination method. The tetracycline degradation efficiency of the photocatalytic material (m<sub>BC: Bi2O3</sub> = 2:1) synthesized at 500 °C for 4 h was reached 83.43 %, as well as 5.5 and 1.5 times higher than that of the BC and Bi<sub>2</sub>O<sub>3</sub> monomers, respectively, while the degradation rate constant of BC/Bi<sub>2</sub>O<sub>3</sub> (2:1) was 0.0052 min<sup>−1</sup>, which was 13 and 1.7 times higher than that of BC (0.0004 min<sup>−1</sup>) and Bi<sub>2</sub>O<sub>3</sub> (0.0030 min<sup>−1</sup>). Extensive property analysis shows that BC and Bi<sub>2</sub>O<sub>3</sub> interact through Bi-O-C bonds after synthesize, which improves the electron transport efficiency and provides more active sites for the composite. The interaction between these two materials allows the composite to provide more active sites while improving the electron transfer efficiency. UV–vis spectroscopy and free radical quenching experiments further corroborated the direct degradation ability of the BC/Bi<sub>2</sub>O<sub>3</sub> composite photocatalyst towards TC. As the reaction progressed, TC undergoes degradation mineralization via two distinct pathways, faciliatetd by the action of h<sup>+</sup> and •O<sub>2</sub><sup>−</sup> radicals. Overall, the functional BC/Bi<sub>2</sub>O<sub>3</sub> with high photocatalytic activity provides worthwhile insights of photocatalytic materials application in the wasterwater treatment field.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141967"},"PeriodicalIF":2.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474726","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}
引用次数: 0
Optical field enhancement in gold Nanoplate assemblies
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-14 DOI: 10.1016/j.cplett.2025.141966
Kohei Imura, Nagisa Miwa
{"title":"Optical field enhancement in gold Nanoplate assemblies","authors":"Kohei Imura,&nbsp;Nagisa Miwa","doi":"10.1016/j.cplett.2025.141966","DOIUrl":"10.1016/j.cplett.2025.141966","url":null,"abstract":"<div><div>Plasmons excited in noble metal nanoparticles squeeze light into a nanometer scale and enhance the optical field. The enhanced optical field is promising for chemical sensing and photochemical reactions. Optical field confinement is very intense at the junctions of the nanoparticle assemblies. In this study, we investigate the optical field enhancement of gold nanoplate assemblies via nonlinear optical microscopy. We found that the nonlinear signal increases with the size of the assembly and shows saturation behavior in the large assembly. The light confinement capability at the junction is evaluated, and the results indicate that the hexamer results in the most intense optical field.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 141966"},"PeriodicalIF":2.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143478824","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}
引用次数: 0
Efficient density functional tight-binding parameterization for accurate modeling of platinum clusters
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-14 DOI: 10.1016/j.cplett.2025.141944
Rameshwar L. Kumawat, Chelsea M. Mueller, George C. Schatz
{"title":"Efficient density functional tight-binding parameterization for accurate modeling of platinum clusters","authors":"Rameshwar L. Kumawat,&nbsp;Chelsea M. Mueller,&nbsp;George C. Schatz","doi":"10.1016/j.cplett.2025.141944","DOIUrl":"10.1016/j.cplett.2025.141944","url":null,"abstract":"<div><div>This study presents self-consistent charge DFTB (SCC-DFTB) Slater–Koster parameters for modeling the ground-state properties of Pt nanoclusters. Parameters refined from bulk Pt properties accurately capture potential energy landscapes for Pt<span><math><msub><mrow></mrow><mrow><mi>n</mi></mrow></msub></math></span> clusters (<span><math><mrow><mi>n</mi><mo>=</mo><mn>2</mn><mo>−</mo><mn>6</mn><mo>,</mo><mn>8</mn><mo>−</mo><mn>10</mn></mrow></math></span>). DFTB geometries closely match DFT, with RMSD under 0.15 Å, although DFTB underestimates formation energies due to semi-empirical limitations. Spin-state predictions differ slightly, but singlet-triplet energy separations are negligible (0.05 eV/atom) for <span><math><mrow><mi>n</mi><mo>&gt;</mo><mn>4</mn></mrow></math></span>. Testing on larger clusters (<span><math><mrow><mi>n</mi><mo>=</mo><mn>14</mn></mrow></math></span>–54) showed excellent agreement with DFT, confirming the reliability of these parameters for modeling structural and energetic properties, crucial for catalysis applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141944"},"PeriodicalIF":2.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427871","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}
引用次数: 0
Molecular dynamics study on enhancing the structural and mechanical properties of biomimetic DNA and RNA nanotubes using polyamines
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-14 DOI: 10.1016/j.cplett.2025.141968
Ehsan Torkan, Mehdi Salmani-Tehrani
{"title":"Molecular dynamics study on enhancing the structural and mechanical properties of biomimetic DNA and RNA nanotubes using polyamines","authors":"Ehsan Torkan,&nbsp;Mehdi Salmani-Tehrani","doi":"10.1016/j.cplett.2025.141968","DOIUrl":"10.1016/j.cplett.2025.141968","url":null,"abstract":"<div><div>Artificially synthesized nucleic acid nanotubes have piqued the interest of researchers because of their potential applications in nanotechnology. However, the low stability and mechanical characteristics of these nanostructures still limit several possible applications. This study describes how coating DNA nanotubes (DNTs) and RNA nanotubes (RNTs) with polyamine molecules improves their structural and mechanical properties. Through computational studies, including quantum calculations and molecular dynamics (MD) simulations, we examined the dynamic behavior of DNT and RNT in the presence of polyamines. Our MD analyses revealed notable improvements in the structural stability and mechanical properties of DNT and RNT when polyamines were absorbed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141968"},"PeriodicalIF":2.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437800","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}
引用次数: 0
Ion-pair dissociation of water molecule in vacuum ultraviolet photoabsorption as investigated by momentum imaging of fragment negative ions
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-14 DOI: 10.1016/j.cplett.2025.141947
Takeshi Odagiri , Haruka Kamata , Akiko Oda , Asahi Takamura , Hayato Imamura , Isao H. Suzuki
{"title":"Ion-pair dissociation of water molecule in vacuum ultraviolet photoabsorption as investigated by momentum imaging of fragment negative ions","authors":"Takeshi Odagiri ,&nbsp;Haruka Kamata ,&nbsp;Akiko Oda ,&nbsp;Asahi Takamura ,&nbsp;Hayato Imamura ,&nbsp;Isao H. Suzuki","doi":"10.1016/j.cplett.2025.141947","DOIUrl":"10.1016/j.cplett.2025.141947","url":null,"abstract":"<div><div>A momentum imaging spectrometer for the detection of negative ions has been developed on investigation with a synchrotron light source for clarification of the dynamics of ion-pair photodissociation in the vacuum ultraviolet energy range. This method, combined with utilization of pulse character of synchrotron has been examined for the study of ion-pair photodissociation of H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O. It has been demonstrated that the present methodology provides comprehensive insights into the dynamics of ion-pair photodissociation, particularly in polyatomic molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141947"},"PeriodicalIF":2.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437799","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}
引用次数: 0
Temperature programmed desorption study of pre-irradiated TiO2 anatase in the presence of ethanol. Effect of conduction band electrons on reaction selectivity
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-13 DOI: 10.1016/j.cplett.2025.141965
M.A. Nadeem , H. Idriss
{"title":"Temperature programmed desorption study of pre-irradiated TiO2 anatase in the presence of ethanol. Effect of conduction band electrons on reaction selectivity","authors":"M.A. Nadeem ,&nbsp;H. Idriss","doi":"10.1016/j.cplett.2025.141965","DOIUrl":"10.1016/j.cplett.2025.141965","url":null,"abstract":"<div><div>The work addresses one of the fundamentals of photocatalytic reactions, the fate of conduction-band (CB) electrons of a photo-excited TiO<sub>2</sub>-anatase. Some of these CB-electrons are self-trapped as large-polarons. We have studied by Infrared-spectroscopy these polarons upon UV-excitation in the presence and absence of O<sub>2</sub>. Moreover, the effect of CB-electrons on chemical reactions was investigated by temperature-programmed-desorption. Over the non-irradiated TiO<sub>2</sub>, the dehydration and oxidation products dominated, while over that prior UV-irradiated in the presence of ethanol the dehydrogenation product increased and the oxidation pathway was partly suppressed. These changes are attributed to CB-electrons that made the near-surface more metallic.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141965"},"PeriodicalIF":2.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantum chemistry study for the generation of singlet oxygen from the self-reaction of peroxyl radicals
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-13 DOI: 10.1016/j.cplett.2025.141955
Ching-Han Hu
{"title":"Quantum chemistry study for the generation of singlet oxygen from the self-reaction of peroxyl radicals","authors":"Ching-Han Hu","doi":"10.1016/j.cplett.2025.141955","DOIUrl":"10.1016/j.cplett.2025.141955","url":null,"abstract":"<div><div>Singlet oxygen resulted from the self-reactions of peroxyl radicals were studied using quantum chemistry. We investigated methyl, ethyl, allyl and pentadienyl groups. By comparison, formation of tetraoxides from allyl and pentadienyl peroxyl radicals are more exergonic than those of methyl and ethyl groups. Furthermore, the reactions involving allyl and pentadienyl groups have lower reaction barriers for hydrogen abstraction. The reaction products of allyl and pentadienyl peroxyls are lower in energy. The negligible spin-orbit coupling indicates that intersystem crossing of the intermediate to the triplet state is unlikely. The extent of unpaired electrons of the molecular species were investigated.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141955"},"PeriodicalIF":2.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444439","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}
引用次数: 0
Study of magnetic properties, Fermi liquid, and non-Fermi liquid behavior of SrRuO3-Sr3Ru2O7 composite systems
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-11 DOI: 10.1016/j.cplett.2025.141963
G.D. Dwivedi , H. Chou
{"title":"Study of magnetic properties, Fermi liquid, and non-Fermi liquid behavior of SrRuO3-Sr3Ru2O7 composite systems","authors":"G.D. Dwivedi ,&nbsp;H. Chou","doi":"10.1016/j.cplett.2025.141963","DOIUrl":"10.1016/j.cplett.2025.141963","url":null,"abstract":"<div><div>SrRuO<sub>3</sub> and Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> are members of Ruddlesden-Popper (R-P) series. SrRuO<sub>3</sub> is a ferromagnetic metal whereas Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> is a paramagnetic metal. We have synthesized SrRuO<sub>3</sub>-Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> composite systems and have studied the magnetic, Fermi liquid, non-Fermi liquid behavior and electronic structures of these systems. We observed that magnetization decreases and resistivity increases with increase in Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> phase, while the Curie temperature did not show any significant change. Moreover, we observed that Fermi-liquid behavior of SrRuO<sub>3</sub> is mostly dominant below 38 K in pure SrRuO<sub>3</sub>. With increase in Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> phase the Fermi-liquid region slightly reduced to below 33 K, whereas the non-Fermi liquid region remained unchanged.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141963"},"PeriodicalIF":2.8,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403324","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}
引用次数: 0
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