化学•材料最新文献

{"title":"","authors":"Arya Das,  and , Musharaf Ali Sheikh*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c03704","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Zhi-Chao Huang-Fu, Yuqin Qian, Jesse B. Brown and Yi Rao*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01570","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Renjie Zhu, Yuwei Zhang*, Tong Zhu and Fei Xia*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01226","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/jzv016i029_1964189","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Tsung-Yen Lee, Lam Lam, Dhruv Patel-Tupper, Henry E. Lam, Krishna K. Niyogi and Graham R. Fleming*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01473","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism.","authors":"Zihan Zhou, Mingjie Wen, Jiahe Han, Xiaoying Wang, Dongping Chen, Qingzhao Chu","doi":"10.1021/acs.jpcb.5c01703","DOIUrl":"10.1021/acs.jpcb.5c01703","url":null,"abstract":"<p><p>The mechanical properties of nitrate ester plasticized polyether (NEPE) propellant are critical in determining the safety and performance of solid rocket engines. However, understanding the failure mechanisms at atomic to micron scales remains a persistent challenge. In this work, we present the first application of machine learning potential (MLP) for NEPE, achieving ab initio-level accuracy while significantly enhancing computational efficiency and accuracy compared to traditional methods. Using the MLP model, molecular dynamics (MD) simulations were conducted to investigate the effects of molecular size, strain rate, and temperature on the mechanical behavior of NEPE. Key findings indicate that the mechanical performance is highly sensitive to temperature fluctuations, with tensile strength decreasing significantly from 240 to 330 K. To bridge the gap between MD simulations and experimental results, the time-temperature superposition (TTS) principle was employed, enabling a reliable virtual evaluation of the mechanical properties of NEPE matrix. The predicted tensile strength range of 8 to 22 MPa aligns well with experimental data, validating the proposed approach. This research not only enhances the understanding of the mechanical properties of NEPE at the atomic level but also establishes a robust framework for high-performance propellant design through the integration of machine learning potentials and multiscale modeling techniques. The findings provide valuable insights for optimizing the safety and functionality of NEPE in solid rocket applications.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"7631-7641"},"PeriodicalIF":2.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144606796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid Release of Doxorubicin from Thermosensitive Liposomes─Contributions of Leakage Versus Unloading.","authors":"Henriette Hummler, Maximilian Regenold, Christine Allen, Heiko Heerklotz","doi":"10.1021/acs.jpcb.5c01564","DOIUrl":"10.1021/acs.jpcb.5c01564","url":null,"abstract":"<p><p>Drug release from liposomes loaded by remote loading can proceed via two principal routes: (i) the leakage of the entrapped drug through membrane pores; (ii) the permeation of the drug through the intact membrane as the gradient used for remote loading is collapsed (\"unloading\"). We assess the contributions of the two release mechanisms for doxorubicin loaded via a pH-gradient into lysolipid-containing thermosensitive liposomes. To this end, release into buffer at physiological pH is compared with release into acidic buffer which should eliminate unloading but leave leakage largely unaffected. Above the transition point at ≈41 °C, unloading contributes ∼30% to the overall fast drug release occurring within 30 s. Immediately below the transition, there is still partial release and partial collapse of the pH-gradient but no substantial unloading. This can be explained by a low permeability of gel-phase lipid for (even deprotonated) doxorubicin and insufficient deprotonation at these pH values.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"7518-7527"},"PeriodicalIF":2.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144606811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular Entanglement Witness by Absorption Spectroscopy in Cavity QED.","authors":"Weijun Wu, Francesca Fassioli, David A Huse, Gregory D Scholes","doi":"10.1021/acs.jpclett.5c01392","DOIUrl":"10.1021/acs.jpclett.5c01392","url":null,"abstract":"<p><p>Producing and maintaining molecular entanglement at room temperature and detecting multipartite entanglement features of macroscopic molecular systems remain key challenges for understanding intermolecular quantum effects in chemistry. Here, we study the quantum Fisher information, as a multipartite entanglement witness. We generalize the entanglement witness functional related to quantum Fisher information regarding nonidentical local response operators. We demonstrate its effectiveness for intermolecular entanglement in ultrastrong light-matter coupling in cavity quantum electrodynamics, including near the superradiant phase transition. Additionally, we establish a connection between quantum Fisher information and the dipole correlator, indicating that entanglement could be detected through absorption spectroscopy. Our work proposes a general protocol to detect intermolecular entanglement in chemical systems at room temperature.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":" ","pages":"7369-7375"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144625019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Expectation Value-pCCD-Based Methods for Single-Electron Properties.","authors":"Rahul Chakraborty, Somayeh Ahmadkhani, Julian Świerczyński, Katharina Boguslawski, Paweł Tecmer","doi":"10.1021/acs.jpca.5c03859","DOIUrl":"10.1021/acs.jpca.5c03859","url":null,"abstract":"<p><p>Expectation-value-coupled cluster theory (XCC) offers a simple avenue for molecular property evaluation. However, its potential has not been fully explored for the new computationally inexpensive CC models, such as pair-coupled cluster doubles (pCCD) and post-pCCD extensions. To that end, we implemented and explored one-electron reduced density matrices in the explicitly connected commutator expansion of the expectation value framework [<i>J. Chem. Phys.</i> <b>2006</b>, 125, 184109] using pCCD, frozen pair Coupled Cluster (fpCC), and frozen pair linearized Coupled Cluster (fpLCC) variants. The expectation-value-based density matrices are calculated directly using the cluster amplitudes and are computationally cheaper than the corresponding response CC densities, as we bypass solving the computationally expensive Λ-equations. The performance of this approach, when combined with the pCCD-based methods, is assessed against the dipole and quadrupole moments of molecules of a varying chemical nature. We benchmarked our results against the response of CCSD(T) using Hartree-Fock canonical orbitals and variationally optimized pCCD orbitals. Our study highlights that localized pCCD orbitals are a good choice for computing one-electron properties of organic molecules.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6713-6732"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Immobilized Copper(II) Diisatin-Schiff Base Complex on AgCo₃O₄ Nanoparticles as Efficient Catalysts for Styrene Oxidation.","authors":"Mohamed Shaker S Adam, Mohamed M Makhlouf, Hussah A Alawisi, Amel Taha, Hazem S Ahmed, Hanaa A Hassanin","doi":"10.1002/asia.202500783","DOIUrl":"https://doi.org/10.1002/asia.202500783","url":null,"abstract":"<p><p>To advance the industrialization of the chemical productions, i.e., the organo-oxidizing reactions, a mono-organometallic Cu(II) diisatin-Schiff base complex (Cu(HmeL)₂Cl₂) is constructed from the complexing action of isatin-Schiff base ligand (HmeL) with half the amount of copper(II) chloride. The chemical structure of HmeL and Cu(HmeL)₂Cl₂ was established with many spectroscopic methods. The heterogeneity of Cu(HmeL)₂Cl₂ was accomplished within a processive coating of the AgCo₃O₄ nanoparticles (as Cu(HmeL)₂Cl₂@AgCo₃O₄). The internal structure, the elemental composition, and the surface morphology of nano-Cu(HmeL)₂Cl₂@AgCo₃O₄ composite were examined using different spectroscopic-microscopic techniques. The micrographs showed a nanocluster-shaped formation of Cu(HmeL)₂Cl₂@AgCo₃O₄ nanocomposite. The catalytic productivity of Cu(HmeL)₂Cl₂ (as a homogeneous catalyst) and Cu(HmeL)₂Cl₂@AgCo₃O₄ nanocomposite (as a nanocatalyst) was studied for the optimization in the redox productivity of styrene, as a representative example of olefins, to the corresponded epoxide (2-phenyloxirane) using an aqueous H₂O₂ under the control of temperature, time, and solvent (in an aerobic environment). For the optimized environment, the monooxygenation achievement of the homogeneous catalyst (Cu(HmeL)₂Cl₂) was adjusted with a lower temperature (80 °C after 5 h) with yielding 87% compared to the heterogenized phase (nano-Cu(HmeL)₂Cl₂@AgCo₃O₄ composite precatalyst (90 °C after 5 h), with 90%. The coated AgCo₃O₄ nanoparticles improved the catalytic potential of Cu(HmeL)₂Cl₂ complex in the yield of the selective product. The heterogeneity of Cu(HmeL)₂Cl₂ complex modified its reusing ability with 7 successful trials over that of the homogenous phase of Cu(HmeL)₂Cl₂ complex catalyst in the oxygenation system of styrene (three successful trials only).</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00783"},"PeriodicalIF":3.5,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697204","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}