Page 108 - Read Online
P. 108
Wang et al. J. Mater. Inf. 2026, 6, 9 Page 15 of 15
85. Spotte-Smith, E. W. C.; Blau, S. M.; Xie, X.; et al. Quantum chemical calculations of lithium-ion battery electrolyte and interphase
species. Sci. Data. 2021, 8, 203. DOI PubMed PMC
86. Cheng, L.; Assary, R. S.; Qu, X.; et al. Accelerating electrolyte discovery for energy storage with high-throughput screening. J. Phys.
Chem. Lett. 2015, 6, 283-91. DOI PubMed
87. Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-52. DOI
88. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave
functions. J. Chem. Phys. 1980, 72, 650-4. DOI
89. Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B. Condens.
Matter. 1986, 33, 8822-4. DOI PubMed
90. Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem.
2011, 32, 1456-65. DOI PubMed
91. Weigend, F.; Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design
and assessment of accuracy. Phys. Chem. Chem. Phys. 2005, 7, 3297-305. DOI PubMed
Disclaimer/Publisher’s Note: All statements, opinions, and data contained in this publication are solely those of the individual author(s) and
contributor(s) and do not necessarily reflect those of OAE and/or the editor(s). OAE and/or the editor(s) disclaim any responsibility for harm to
persons or property resulting from the use of any ideas, methods, instructions, or products mentioned in the content.
© The Author(s) 2026. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License
(https://creativecommons.org/licenses/by/4.0/),which permits unrestricted use,sharing, adaptation,distribution and
reproduction in any medium or format,for any purpose,even commercially,as long as you give appropriate credit to the original author(s) and
the source, provide a link to the Creative Commons license,and indicate if changes were made.

