H. Han, B. Joo, and E.-G. Kim, "Molecular Electrical Doping: One Descriptor for Any Degree of Charge Transfer," Synthetic Metals 316, 118018 (2026).  Free access on ScienceDirect through 1/2/26.

H. Han and E.-G. Kim, "Dielectric Effects on Charge-Transfer and Local Excited States in Organic Persistent Room-Temperature Phosphorescence," Chemistry of Materials 31, 6925–6935 (2019).

B. Joo, H. Han, and E.-G. Kim, "Solvation-Mediated Tuning of the Range-Separated Hybrid Functional: Self-Sufficiency through Screened Exchange," Journal of Chemical Theory and Computation 14, 2823–2828 (2018).

H.-J. Park, S.H. Han, J.Y. Lee, H. Han, and E.-G. Kim, "Managing Orientation of Nitrogens in Bipyrimidine-Based Thermally Activated Delayed Fluorescent Emitters to Supress Nonradiative Mechanisms," Chemistry of Materials 30, 3215–3222 (2018).

B. Joo and E.-G. Kim, "Hole Transport in Sulflower Revisited: New Insight from the Band Structure," Synthetic Metals 221, 25–27 (2016).

B. Joo and E.-G. Kim, "Controlled Electrical Doping of Organic Semiconductors: A Combined Intra- and Intermolecular Perspective from First Principles," Physical Chemistry Chemical Physics 18, 17890–17897 (2016).

B. Joo and E.-G. Kim, "Model-Independent Determination of the Degree of Charge Transfer in Molecular and Metal Complexes," Chemical Communications 51, 15071–15074 (2015).

E.-G. Kim, "Impact of Linking Arylene Units Off-Axis on the Photophysical Properties of Polyfluorenes," Synthetic Metals 189, 22–25 (2014).

T. A. Papadopoulos, H. Li, E.-G. Kim, J. Liu, J. A. Cella, C. M. Heller, A. Shu, A. Kahn, A. Duggal, and J.-L. Brédas, "Impact of Functionalized Polystyrenes as the Electron Injection Layer on Gold and Aluminum Surfaces: A Combined Theoretical and Experimental Study," Israel Journal of Chemistry 54, 779–788 (2014).

E.-G. Kim and J.-L. Brédas, "The Nature of the Aluminum–Aluminum Oxide Interface: A Nanoscale Picture of the Interfacial Structure and Energy-Level Alignment," Organic Electronics 14, 569–574 (2013).

L. Zhu, Y. Yi, Y. Li, E.-G. Kim, V. Coropceanu, and J.-L. Brédas, "Prediction of Remarkable Ambipolar Charge-Transport Characteristics in Organic Mixed-Stack Charge-Transfer Crystals," Journal of the American Chemical Society 134, 2340–2347 (2012).

L. Zhu, E.-G. Kim, Y. Yi, and J.-L. Brédas, "Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ): A Density Functional Theory Study," Chemistry of Materials 23, 5149–5159 (2011).

Y.A. Getmanenko, C. Risko, P. Tongwa, E.-G. Kim, H. Li, B. Sandhu, T. Timofeeva, J.-L. Brédas, and S.R. Marder, "Mono- and Dicarbonyl-Bridged Tricyclic Heterocyclic Acceptors: Synthesis and Electronic Properties," Journal of Organic Chemistry 76, 2660–2671 (2011).

L. Zhu, E.-G. Kim, Y. Yi, E. Ahmed, S.A. Jenekhe, V. Coropceanu, and J.-L. Brédas, "Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals," Journal of Physical Chemistry C 114, 20401–20409 (2010).

P. Pingel, L. Zhu, K.S. Park, J.-O. Vogel, S. Janietz, E.-G. Kim, J.P. Rabe, J.-L. Brédas, and N. Koch, "Charge-Transfer Localization in Molecularly Doped Thiophene-Based Donor Polymers," Journal of Physical Chemistry Letters 1, 2037–2041 (2010).

M.C. Ruiz Delgado, E.-G. Kim, D.A. da Silva Filho, and J.-L. Brédas, "Tuning the Charge-Transport Parameters of Perylene Diimide Single Crystals via End and/or Core Functionalization: A Density Functional Theory Investigation," Journal of the American Chemical Society 132, 3375–3387 (2010).

R.S. Sánchez-Carrera, S.A. Odom, T.L. Kinnibrugh, T. Sajoto, E.-G. Kim, T.V. Timofeeva, S. Barlow, V. Coropceanu, S.R. Marder, and J.-L. Brédas, "Electronic Properties of the 2,6-Diiododithieno[3,2-b:2',3'-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study," Journal of Physical Chemistry B 114, 749–755 (2010).

Y. Qi, T. Sajoto, M. Kröger, A.M. Kandabarow, W. Park, S. Barlow, E.-G. Kim, L. Wielunski, L.C. Feldman, R.A. Bartynski, J.-L. Brédas, S.R. Marder, and A. Kahn, "A Molybdenum Dithiolene Complex as p-Dopant for Hole-Transport Materials: A Multitechnique Experimental and Theoretical Investigation," Chemistry of Materials 22, 524–531 (2010).

Y. Qi, T. Sajoto, S. Barlow, E.-G. Kim, J.-L. Brédas, S.R. Marder, and A. Kahn, "Use of a High Electron-Affinity Molybdenum Dithiolene Complex to p-Dope Hole-Transport Layers," Journal of the American Chemical Society 131, 12530–12531 (2009).

E.-G. Kim and J.-L. Brédas, "Electronic Evolution of Poly(3,4-ethylenedioxythiophene) (PEDOT): From the Isolated Chain to the Pristine and Heavily Doped Crystals," Journal of the American Chemical Society 130, 16880–16889 (2008).

R.S. Sánchez-Carrera, V. Coropceanu, E.-G. Kim, and J.-L. Brédas, "Charge Transport Properties of the 1,4-Diiodobenzene Crystal: A Quantum-Mechanical Study," Chemistry of Materials 20, 5832–5838 (2008).

E.-G. Kim, V. Coropceanu, N.E. Gruhn, R.S. Sánchez-Carrera, R. Snoeberger, A.J. Matzger, and J.-L. Brédas, "Charge Transport Parameters of the Pentathienoacene Crystal," Journal of the American Chemical Society 129, 13072–13081 (2007).

J. Hwang, E.-G. Kim, J. Liu, J.-L. Brédas, A. Duggal, and A. Kahn, "Photoelectron Spectroscopic Study of the Electronic Band Structure of Polyfluorene and Fluorene–Arylamine Copolymers at Interfaces," Journal of Physical Chemistry C 111, 1378–1384 (2007).

E.-G. Kim, K. Schmidt, W.R. Caseri, T. Kreouzis, N. Stingelin-Stutzmann, and J.-L. Brédas, "Magnus' Green Salt Revisited: Impact of Platinum–Platinum Interactions on Electronic Structure and Carrier Mobilities," Advanced Materials 18, 2039–2043 (2006).

C.K. Chan, E.-G. Kim, J.-L. Brédas, and A. Kahn, "Molecular n-Type Doping of 1,4,5,8-Naphthalene Tetracarboxylic Dianhydride by Pyronin B Studied Using Direct and Inverse Photoelectron Spectroscopies," Advanced Functional Materials 16, 831–837 (2006).

D.A. da Silva Filho, E.-G. Kim, and J.-L. Brédas, "Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy," Advanced Materials 17, 1072–1076 (2005).

E.-G. Kim and M.L. Klein, "Density Functional Study of Ethylene–Norbornene Copolymerization via Metallocene and Constrained-Geometry Catalysts," Organometallics 23, 3319–3326 (2004).

E.-G. Kim and M.L. Klein, "Unknotting of a Polymer Strand in a Melt," Macromolecules 37, 1674–1677 (2004).