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Condens. Matter 2022, 7, 8 9 of 9 26. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104. [CrossRef] [PubMed] 27. Singh, D.K.; Rathke, B.; Kiefer, J.; Materny, A. Molecular structure and interactions in the ionic liquid 1-ethyl-3-methylimidazolium trifluoromethanesulfonate. J. Phys. Chem. A 2016, 120, 6274–6286. [CrossRef] 28. Repisky, M.; Komorovsky, S.; Kadek, M.; Konecny, L.; Ekström, U.; Malkin, E.; Kaupp, M.; Ruud, K.; Malkina, O.L.; Malkin, V.G. ReSpect: Relativistic spectroscopy DFT program package. J. Chem. Phys. 2020, 152, 184101. [CrossRef] [PubMed] 29. Komorovsky`, S.; Repisky`, M.; Malkina, O.L.; Malkin, V.G.; Malkin Ondík, I.; Kaupp, M. A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation. J. Chem. Phys. 2008, 128, 104101. [CrossRef] 30. Repisky`, M.; Komorovsky`, S.; Malkina, O.L.; Malkin, V.G. Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework. Chem. Phys. 2009, 356, 236–242. [CrossRef] 31. Repisky`, M.; Komorovsky`, S.; Malkin, E.; Malkina, O.L.; Malkin, V.G. Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework. Chem. Phys. Lett. 2010, 488, 94–97. [CrossRef] 32. Kadek, M.; Konecny, L.; Gao, B.; Repisky, M.; Ruud, K. X-ray absorption resonances near L 2, 3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix. Phys. Chem. Chem. Phys. 2015, 17, 22566–22570. [CrossRef] [PubMed] 33. Konecny, L.; Kadek, M.; Komorovsky, S.; Ruud, K.; Repisky, M. Resolution-of-identity accelerated relativistic two-and four- component electron dynamics approach to chiroptical spectroscopies. J. Chem. Phys. 2018, 149, 204104. [CrossRef] [PubMed] 34. Konecny, L.; Repisky, M.; Ruud, K.; Komorovsky, S. Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations. J. Chem. Phys. 2019, 151, 194112. [CrossRef] 35. Kadek, M.; Repisky, M.; Ruud, K. All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions. Phys. Rev. B 2019, 99, 205103. [CrossRef] 36. Fan, X.; Zhang, L.; Cheng, R.; Wang, M.; Li, M.; Zhou, Y.; Shi, J. Construction of graphitic C3N4-based intramolecular donor– acceptor conjugated copolymers for photocatalytic hydrogen evolution. ACS Catal. 2015, 5, 5008–5015. [CrossRef] 37. Hafner, J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. J. Comput. Chem. 2008, 29, 2044–2078. [CrossRef] 38. Combelles, C.; Yahia, M.B.; Pedesseau, L.; Doublet, M.L. Design of electrode materials for lithium-ion batteries: the example of metal- organic frameworks. J. Phys. Chem. C 2010, 114, 9518–9527. [CrossRef] 39. Keshavarz, F.; Kadek, M.; Barbiellini, B.; Bansil, A. Electrochemical Potential of the Metal Organic Framework MIL-101 (Fe) as Cathode Material in Li-Ion Batteries. Condens. Matter 2021, 6, 22. [CrossRef] 40. Tang, Q.; Zhou, Z.; Shen, P. Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of Ti3C2 and Ti3C2X2 (X= F, OH) monolayer. J. Am. Chem. Soc. 2012, 134, 16909–16916. [CrossRef] 41. Lv, X.; Li, F.; Gong, J.; Gu, J.; Lin, S.; Chen, Z. Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: A DFT study. Phys. Chem. Chem. Phys. 2020, 22, 8902–8912. [CrossRef] 42. Zhou, F.; Cococcioni, M.; Marianetti, C.A.; Morgan, D.; Ceder, G. First-principles prediction of redox potentials in transition-metal compounds with LDA+ U. Phys. Rev. B 2004, 70, 235121. [CrossRef] 43. Callaway, J.; Zou, X.; Bagayoko, D. Total energy of metallic lithium. Phys. Rev. B 1983, 27, 631. [CrossRef] 44. Qian, L.; Yu, T.; Wei, Z.; Chang, B.; Huang, G.; Wang, Z.; Liu, Y.; Sun, H.; Bai, L.; Huang, W. Lower-voltage plateau Zn-substituted Co3O4 submicron spheres anode for Li-ion half and full batteries. J. Alloys Compd. 2022, 890, 161888. [CrossRef] 45. Zhang, K.; Li, Y.; Hu, X.; Liang, F.; Wang, L.; Xu, R.; Dai, Y.; Yao, Y. Inhibitive role of crystal water on lithium storage for multilayer FeC2O4· xH2O anode materials. Chem. Eng. J. 2021, 404, 126464. [CrossRef]PDF Image | Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
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