Page 76 - Read Online
P. 76
Wen et al. J. Mater. Inf. 2025, 5, 30 https://dx.doi.org/10.20517/jmi.2024.102 Page 21 of 21
42. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 16 Rev. C.01[CP/OL]. https://gaussian.com/gaussian16/. (accessed on 10
Apr 2025)
43. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. Development and use of quantum mechanical molecular models. 76.
AM1: a new general purpose quantum mechanical molecular model. J. Am. Chem. Soc. 1985, 107, 3902-9. DOI
44. Raghavachari, K. Perspective on “Density functional thermochemistry. III. The role of exact exchange”. Theor. Chem. Acc. 2000, 103,
361-3. DOI
45. Zhao, Y.; Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent
interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12
other functionals. Theor. Chem. Account. 2008, 120, 215-41. DOI
46. Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. Assessment of the performance of the M05-2X and M06-2X exchange-correlation
functionals for noncovalent interactions in biomolecules. J. Chem. Theory. Comput. 2008, 4, 1996-2000. DOI PubMed
47. Marcus, R. A. Electron transfer reactions in chemistry: theory and experiment (Nobel Lecture). Angew. Chem. Int. Ed. Engl. 1993, 32,
1111-21. DOI
48. Hutchison, G. R.; Ratner, M. A.; Marks, T. J. Hopping transport in conductive heterocyclic oligomers: reorganization energies and
substituent effects. J. Am. Chem. Soc. 2005, 127, 2339-50. DOI PubMed
49. Marcus, R.; Sutin, N. Electron transfers in chemistry and biology. Biochim. Biophys. Acta. Rev. Bioenerg. 1985, 811, 265-322. DOI
50. Ho, J.; Klamt, A.; Coote, M. L. Comment on the correct use of continuum solvent models. J. Phys. Chem. A. 2010, 114, 13442-4. DOI
PubMed
51. Ben-Naim, A.; Marcus, Y. Solvation thermodynamics of nonionic solutes. J. Chem. Phys. 1984, 81, 2016-27. DOI
52. Liu, B.; Jin, J.; Liu, M. Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60. npj.
Comput. Mater. 2024, 10, 1410. DOI
53. Bannan, C. C.; Calabró, G.; Kyu, D. Y.; Mobley, D. L. Calculating partition coefficients of small molecules in octanol/water and
cyclohexane/water. J. Chem. Theory. Comput. 2016, 12, 4015-24. DOI PubMed PMC
54. Ertl, P.; Schuffenhauer, A. Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and
fragment contributions. J. Cheminform. 2009, 1, 8. DOI PubMed PMC
55. Pedregosa, F.; Varoquaux, G.; Gramfort, A.; et al. Scikit-learn: machine learning in python. arXiv 2012, arXiv:1201.0490. Available
online: https://doi.org/10.48550/arXiv.1201.0490. [accessed 10 Apr 2025]
56. Chen, T.; Guestrin, C. XGBoost: a scalable tree boosting system. arXiv 2012, arXiv:1603.02754. Available online: https://doi.org/10.
48550/arXiv.1603.02754. [accessed 10 Apr 2025]
57. Pan, T.; Li, Z.; Ren, B.; et al. Stabilizing doped Spiro-OMeTAD with an organic molten salt for efficient and stable perovskite solar
cells. Energy. Environ. Sci. 2024, 17, 9548-54. DOI
58. Ren, Y.; Wei, Y.; Li, T.; et al. Spirobifluorene with an asymmetric fluorenylcarbazolamine electron-donor as the hole transport
material increases thermostability and efficiency of perovskite solar cells. Energy. Environ. Sci. 2023, 16, 3534-42. DOI
59. Zhang, T.; Wang, F.; Kim, H. B.; et al. Ion-modulated radical doping of spiro-OMeTAD for more efficient and stable perovskite solar
cells. Science 2022, 377, 495-501. DOI
60. Ren, M.; Fang, L.; Zhang, Y.; et al. Durable perovskite solar cells with 24.5% average efficiency: the role of rigid conjugated core in
molecular semiconductors. Adv. Mater. 2024, 36, e2403403. DOI
61. Dong, Z.; Yin, X.; Ali, A.; et al. A dithieno[3,2-b:2’,3’-d]pyrrole-cored four-arm hole transporting material for over 19% efficiency
dopant-free perovskite solar cells. J. Mater. Chem. C. 2019, 7, 9455-9. DOI
62. Zhou, J.; Yin, X.; Dong, Z.; et al. Dithieno[3,2-b:2’,3’-d]pyrrole cored p-type semiconductors enabling 20% efficiency dopant-free
perovskite solar cells. Angew. Chem. Int. Ed. Engl. 2019, 58, 13717-21. DOI
63. Yin, X.; Zhou, J.; Song, Z.; et al. Dithieno[3,2-b:2’,3’-d]pyrrol-cored hole transport material enabling over 21% efficiency dopant-free
perovskite solar cells. Adv. Funct. Mater. 2019, 29, 1904300. DOI
64. Zhao, B. X.; Yao, C.; Gu, K.; Liu, T.; Xia, Y.; Loo, Y. A hole-transport material that also passivates perovskite surface defects for
solar cells with improved efficiency and stability. Energy. Environ. Sci. 2020, 13, 4334-43. DOI
65. Pham, H. D.; Hu, H.; Feron, K.; et al. Thienylvinylenethienyl and naphthalene core substituted with triphenylamines - highly efficient
hole transporting materials and their comparative study for inverted perovskite solar cells. Sol. RRL. 2017, 1, 1700105. DOI
66. Xu, J.; Liang, L.; Mai, C. L.; et al. Lewis-base containing spiro type hole transporting materials for high-performance perovskite solar
cells with efficiency approaching 20. Nanoscale 2020, 12, 13157-64. DOI
67. Sandoval-Torrientes, R.; Zimmermann, I.; Calbo, J.; et al. Hole transporting materials based on benzodithiophene and dithienopyrrole
cores for efficient perovskite solar cells. J. Mater. Chem. A. 2018, 6, 5944-51. DOI

