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and Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00049H, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Nicole M Braunscheidel, Arnab Bachhar, Nicholas J. MayhallThe task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Spinless formulation of linearized adiabatic connection approximation and its comparison with second order N-electron valence state perturbation theory By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00054D, PaperYang Guo, Katarzyna PernalThe adiabatic connection (AC) approximation, along with its linearized variant AC0, was introduced as a method of obtaining dynamic correlation energy. When using a complete active space self-consistent field (CASSCF)...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Chain-length dependent organisation in mixtures of hydrogenous and fluorous ionic liquids By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00047A, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Naomi Elstone, Emily Shaw, Karina Shimizu, Joshua Lai, Bruno Demé, Paul Lane, Matthew L Costen, Kenneth G McKendrick, Sarah Elizabeth Youngs, Sarah E. Rogers, Jose Nuno Canongia Lopes, Duncan W Bruce, John M. SlatteryAs part of an ongoing study of the structure and properties of mixtures of ionic liquids in which one component has a hydrocarbon chain and the other a semiperfluorocarbon chain,...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Transient IR Spectroscopy of Optically Centrifuged CO2 (R186−R282) and Collision Dynamics for the J=244−282 States By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D3FD00179B, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Michael E. Ritter, Simone Alexis DeSouza, Hannah Marie Ogden, Tara J Michael, Amy S MullinCollisions of optically centrifuged CO2 molecules with J=244-282 (Erot =22,800-30,300 cm-1) are investigated with high-resolution transient IR absorption spectroscopy to reveal collisional and orientational phenomena of molecules with hyper-thermal rotational...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00029C, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jake Seymour, Ekaterina Gousseva, Frances Towers Tompkins, Lewis Parker, Najaat Alblewi, Coby James Clarke, Shusaku Hayama, Robert Palgrave, Roger Bennett, Richard Paul Matthews, Kevin R. J. LovelockUsing a combination of liquid-phase experimental X-ray spectroscopy experiments and small-scale calculations we have gained new insights into the speciation of halozincate anions in ionic liquids (ILs). Both core and...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Force and stress calculation with neural network wavefunction for solids By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00071D, PaperYubing Qian, Xiang Li, Ji ChenAccurate ab initio calculations of real solids are of fundamental importance in fields such as chemistry, phases and materials science. Recently, variational Monte Carlo (VMC) based on neural network wavefunction...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00039K, PaperErika Magnusson, Aaron Fitzpatrick, Stefan Knecht, Martin Rahm, Werner DobrautzThe near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00038B, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anusha Pradhan, Shoma Nishimura, Yasuyuki Kondo, Tomoaki Kaneko, Yu Katayama, Keitaro Sodeyama, Yuki YamadaLithium (Li) metal negative electrodes have enticed a wide attention for high-energy-density batteries. However, its low Coulombic efficiency (CE) due to parasitic electrolyte reduction has been an alarming concern. Concentrated...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Stability and Structure of the Aqueous LiTFSI-LiCl Interface By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00026A, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hannah Wood, Hannah M Burnett, Robert Dryfe, Paola CarboneIt has recently been demonstrated that aqueous lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium chloride (LiCl) solutions can form stable liquid-liquid biphasic systems when both elec- trolyte phases have sufficiently high concentrations....The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and MOF-derived Co–Mo bimetallic heterostructures for the selective trapping and conversion of polysulfides in lithium–sulfur batteries By pubs.rsc.org Published On :: Inorg. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QI01249F, Research ArticleRongmei Zhu, Yuxuan Jiang, Bingxin Sun, Wang Zhang, Huan PangHollow CoSx/MoO3 derived from ZIF-67 shows preferred selective trapping and conversion of LiPSs as a modified separator material for LSBs.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Multifunctional core–shell CaSnO3@N-doped carbon coaxial nanocables with excellent lithium storage performance and efficient microwave absorption By pubs.rsc.org Published On :: Inorg. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QI02264E, Research ArticleXiaoqiang Li, Guangguang Guan, Siyi Tong, Xin Chen, Kaiyin Zhang, Jun XiangIt is highly desirable but challenging to design multi-functional materials for energy storage and electromagnetic (EM) wave absorption.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Near-infrared-II photothermal conversion and magnetic dynamic regulation in [Ln3Rad2] aggregation by rigidity modification of nitronyl nitroxide By pubs.rsc.org Published On :: Inorg. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QI01952K, Research ArticleHongdao Li, Chaoyi Jin, Jing Han, Jianke Tang, Xiaofeng Han, Zhenjun SongNitronyl nitroxide in Ln(III) multi-spin clusters has been utilized for realizing the regulation of NIR-II photothermal conversion and magnetic dynamics.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Water-stable zero-dimensional hybrid zinc halide modulated by π–π interactions: efficient blue light emission and third-order nonlinear optical response By pubs.rsc.org Published On :: Inorg. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QI02194K, Research ArticleJia-Wei Li, Wenke Dong, Yanjie Liu, Yuhan Li, Lu-Yuan Qiao, Guang-Lu Liu, Hui Zhang, Chunjie Wang, Hui-Li Zheng, Jian-Qiang ZhaoWaterproof 0D hybrid Zn halide with highly efficient blue emission and third-order nonlinear optical response was constructed by the microregulating of π–π interactions, offering new insights for designing stable multifunctional halide materials.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Vibrational analysis of auranofin complexes with cysteine and selenocysteine unveils distinct binding motifs and specific unimolecular reactivity By pubs.rsc.org Published On :: Inorg. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QI02023E, Research Article Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Roberto Paciotti, Davide Corinti, Cecilia Coletti, Nazzareno Re, Giel Berden, Jos Oomens, Simonetta Fornarini, Maria Elisa CrestoniThe [(Et3P)AuCys]+ and [(Et3P)AuSec]+ ions and their deamination products were characterized using IRMPD spectroscopy backed by DFT calculations finding differences in binding motifs and reactivity.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Achieving high power density and stability in aqueous Mg–air batteries using taurine electrolyte additives By pubs.rsc.org Published On :: Inorg. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QI01842G, Research ArticleSha Jianchun, Wang Qiang, Li Xue, Liu Zhoulin, Bao Jiaxin, Li Lianhui, Tian Jie, Chen Weilong, Liu Wenhong, Zhang ZhiqiangAqueous Mg–air batteries are promising candidates for large-scale energy storage, but their practical application is significantly hindered by water-induced parasitic reactions and the chunk effect.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
and Strategic pathway selection for photocatalytic degradation: roles of holes and radicals By pubs.rsc.org Published On :: Inorg. Chem. Front., 2024, Advance ArticleDOI: 10.1039/D4QI01635A, Review ArticleYixuan Li, Xu Gao, Yuxin LiAs global resources become scarce and environmental issues become increasingly severe, developing photocatalytic technology for efficiently and cleanly degrading pollutants has become a research trend.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
