[1] Quintero, S. M.; Nyvel L. V.; Roig, N.; Casado, J.; Alonso, M., Electron Transport through Linear-, Broken-, and Cross-Conjugated Polycyclic Compounds. J. Phys. Chem. A 2024, 128, 6140-57, DOI: 10.1021/ acs.jpca.4c01588.
[2] Panahi, S. F. K. S.; Namiranian, A.; Soleimani, M.; Jamaati, M., Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function. Phys. Chem. Chem. Phys. 2018, 20, 4160-6, DOI: 10.1039/C7CP07260K.
[3] Plentz, F.; Heiman, D.; Pinczuk, A.; Pfeiffer, L. N.; West K. W., Electron-hole separation in a two-dimensional electron system induced by electric fields. Solid State Commun. 1997, 101, 103-7, DOI: 10.1016/S0038-1098(96)00559-5.
[4] Yamaguchi, M.; Nomura, S.; Miyakoshi, K.; Akazaki, T.; Tamura, H.; Takayanagi, H., Electric-field control of electron-hole wave functions in a wide quantum well. Physica E 2006, 34, 300-3, DOI: 10.1016/ j.physe.2006.03.161.
[5] Sarkar, S.; Un, I. W.; Sivan, Y.; Dubi, Y., Theory of non-equilibrium 'hot' carriers in direct band-gap semiconductors under continuous illumination. New J. Phys. 2022, 24, 053008, DOI: 10.1088/1367-2630/ac6688.
[6] Ye, F.; Zhang, L.; Lu, C.; Bao, Z.; Wu, Z.; Liu, Q., Realizing Interfacial Electron/Hole Redistribution and Superhydrophilic Surface through Building Heterostructural 2 nm CoSe-NiSe Nanograins for Efficient Overall Water Splittings. Small Methods 2022, 6, 2200459, DOI: 10.1002/smtd.202200459.
[7] Murat, M.; Akkerman, A.; Barak, J., Spatial distribution of electron-hole pairs induced by electrons and protons in SiO. IEEE Trans. Nucl. Sci. 2004, 51, 3211-8, DOI: 10.1109/TNS.2004.839148.
[8] Hamaguchi, C., Electron and hole mobilities of GaN with bulk, quantum well, and HEMT structures. J. Appl. Phys. 2021, 130, 125701, DOI: 10.1063/5.0060630.
[9] Ponomarenko, L. A.; Principi, A.; Niblett, A. D., Extreme electron-hole drag and negative mobility in the Dirac plasma of graphene. Nat. Commun. 2024, 15, 9869, DOI: 10.1038/s41467-024-54198-x.
[10] Allain, A.; Kis, A., Electron and Hole Mobilities in Single-Layer WSe2. ACS Nano 2014, 8, 7180-5, DOI: 10.1021/nn5021538.
[11] Gao, J.; Wang, Y.; Liu, Y., Enhancing dielectric permittivity for energy-storage devices through tricritical phenomenon. Sci. Rep. 2017, 7, 40916, DOI: 10.1038/srep40916.
[12] Ding, S.; Jia, J.; Xu, B., Overrated energy storage performances of dielectrics seriously affected by fringing effect and parasitic capacitance. Nat. Commun. 2025, 16, 608, DOI: 10.1038/s41467-025-55855-5.
[13] Lee, S. Y.; Kim, H.; Baek, C.; Park, K. I.; Lee, G. J.; Kim, S. H., Yielding optimal dielectric energy storage and breakdown properties of lead-free pyrochlore ceramics by grain refinement strategies. J. Alloys Compd. 2024, 1008, 176569, DOI: 10.1016/ j.jallcom.2024.176569.
[14] Amini, S.; Azami, S. M., Asymmetric deformation density analysis in carbon nanotubes. Int. J. Quantum Chem. 2020, 120, e26277, DOI: 10.1002/qua.26277.
[15] Salehfar, S.; Azami, S. M., Asymmetric electronic deformation in graphene molecular capacitors. Int. J. Quantum Chem. 2024, 124, e27426, DOI: 10.1002/ qua.27426.
[16] Gasenkova, I. V.; Zhitinskaya, M. K.; Nemov, S. A., Electron density redistribution in Sn-doped Bi2Te3. Phys. Solid State 1999, 41, 1805-8, DOI: 10.1134/ 1.1131102.
[17] Wang, J.; Kang, J.; Gu, Z. Y.; Liang, Q.; Zhao, X.; Wang, X., Localized Electron Density Redistribution in Fluorophosphate Cathode: Dangling Anion Regulation and Enhanced Na-Ion Diffusivity for Sodium-Ion Batteries. Adv. Funct. Mater. 2022, 32, 2109694, DOI: 10.1002/adfm.202109694.
[18] Shen, H.; Wang, H.; Wang, T.; Zhang, J.; Yang, S.; Jiang, H., Redistributing the local electron density of bismuth via introducing halogen atoms for boosting CO2 reduction to formate. Chem. Catal. 2024, 4, 101057, DOI: 10.1016/j.checat.2024.101057.
[19] Liu, Y. M.; Hou, H.; Zhou, Y. Z., Nanographenes as electron-deficient cores of donor-acceptor systems. Nat. Commun. 2018, 9, 1901, DOI: 10.1038/s41467-018-04321-6.
[20] Andijani, N.; Al-Qurashi, O.; Wazzan, N.; Irfan, A., Modeling of efficient pyrene-core substituted with electron-donating groups as hole-transporting materials in perovskite solar cells. Sol. Energy 2019, 188, 898-912, DOI: 10.1016/j.solener.2019.06.074.
[21] Apebende, C. G.; Idante, P. S.; Magu, T. O.; Asogwa, F. C.; Onyebuenyi, I. B.; Unimuke, T. O., Density functional theory study of the influence of activating and deactivating groups on Naphthalene. Results Chem. 2022, 4, 100669, DOI: 10.1016/j.rechem.2022.100669.
[22] Sutradhar, T.; Misra, A., Role of Electron-Donating and Electron-Withdrawing Groups in Tuning the Optoelectronic Properties of Difluoroboron-Napthyridine Analogues. J. Phys. Chem. A 2018, 122, 4111-20, DOI: 10.1021/acs.jpca.8b00261.
[23] Barnaveli, A.; Roij, R. V., Asymmetric rectified electric fields: nonlinearities and equivalent circuits. Soft Matter 2024, 20, 704-16, DOI: 10.1039/D3SM01306E.
[24] Li, L. H.; Tian, T.; Cai, Q., Asymmetric electric field screening in van der Waals heterostructures. Nat. Commun. 2018, 9, 1271, DOI: 10.1038/s41467-018-03592-3.
[25] Higuchi, K.; Naito, T.; Uedono, A.; Shiraishi, K.; Torii, K.; Boero, M., Asymmetric Distribution of Charge Trap in HfO2-Based High-k Gate Dielectrics. ECS Trans. 2006, 1, 777, DOI: 10.1149/1.2209323.
[26] Liu, N.; Jiang, J.; Xu, M.; Zhang, S.; Zhang, R.; Chen, Z., Asymmetric Charge Distribution in One-Dimensional Metal-Organic Assemblies to Promote Photocatalytic Hydrogen Evolution. ChemSusChem 2025, 18, e202401338, DOI: 10.1002/cssc.202401338.
[27] Huang, L.; Lu, R.; Zhang, W.; Fan, Y.; Du, Y.; Ni, K., Precisely Regulating Asymmetric Charge Distribution by Single-Atom Central Doped Ag-Based Series Clusters for Enhanced Photoreduction of CO2 to Alcohol Fuels. Angew. Chem. Int. Ed. Engl. 2024, 63, e202412964, DOI: 10.1002/anie.202412964.
[28] Zimmermann, J. E.; Kim, Y. D.; Hone, J. C.; Höfer, U.; Mette, G., Directional ultrafast charge transfer in a WSe2/MoSe2 heterostructure selectively probed by time-resolved SHG imaging microscopy. Nanoscale Horiz. 2020, 5, 1603-9, DOI: 10.1039/D0NH00396D.
[29] Volpert, S.; Hashemi, Z.; Foerster, J. M.; Marques, M. R. G.; Schelter, I.; Kümmel, S., Delocalized electronic excitations and their role in directional charge transfer in the reaction center of Rhodobacter sphaeroides. J. Chem. Phys. 2023, 158, 195102, DOI: 10.1063/5.0139691.
[30] Lee, C.; Yang, W.; Parr, R. G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37, 785-9, DOI: 10.1103/PhysRevB.37.785.
[31] Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shirley, W. A.; Mantzaris, J., A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row atoms. J. Chem. Phys. 1988, 89, 2193-218, DOI: 10.1063/1.455064.
[32] Mandado, M.; Ramos-Berdullas, N., Analyzing the electric response of molecular conductors using “electron deformation” orbitals and occupied-virtual electron transfer. J. Comput. Chem. 2014, 35, 1261-9, DOI: 10.1002/jcc.23595.
[33] Ramos-Berdullas, N.; Gil-Guerrero, S.; Mandado, M., Transmission channels in the time-energy uncertainty relation approach to molecular conductance: Symmetry rules for the electron transport in molecules. Int. J. Quantum Chem. 2018, 118, e25651, DOI: 10.1002/ qua.25651.
[34] Gil-Guerrero, S.; Ramos-Berdullas, N.; Pendás, M. Á.; Francisco, E.; Mandado, M., Anti-ohmic single molecule electron transport: is it feasible? Nanoscale Adv. 2019, 1, 1901-13, DOI: 10.1039/C8NA00384J.
[35] Gil-Guerrero, S.; Ramos-Berdullas, N.; Mandado, M., Can aromaticity enhance the electron transport in molecular wires? Org. Electron. 2018, 61, 177-84, DOI: 10.1016/j.orgel.2018.05.043.
[36] Gil-Guerrero, S.; Otero, N.; Pena-Gallego, A.; Mandado, M., Unimolecular Electrical Rectification Understood Through Electron Deformation Orbitals. J. Phys. Chem. C 2020, 124, 17924-31, DOI: 10.1021/ acs.jpcc.0c04219.
[37] Gaussian 16, Revision C.01, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2016.
[38] Azami, S. M., Densitizer Ver. 2.0.0. URL: https://orbital.xyz.
[39] GaussView, Ver. 6, Dennington, Roy; Keith, T.; Millam, J., Semichem Inc., Shawnee Mission, KS, 2016.