Scientific Publications
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Preprints
86. Kunzelmann, V. F.; Streibel, V.; Schwinghammer, P.; Kollenz, P.; Guzelturk, B.; Hegner, F. S.; Eyre, L.; Delgado, F. P.; Zewdie, T. A.; Heindl, M. W.; Monteiro Galindo, D. D.; Sandner, D.; Zhou, G.; Sirotti, E.; Bodnar, S.; Jiang, Y.; Uemura, Y.; Eklund, T.; Lima, F.; Huang, X.; Vinci, D.; Ardana Lamas, F.; Zalden, P.; Iglev, H.; Egger, D. A.; Deschler, F.; Sharp, I. D.:
Ultrafast light-induced formation of a metastable hidden state in bismuth vanadate
arXiv:2512.08287 (2025)
85. Grumet, M.; Miyagawa, T.; Pittet, O.; Pegolo, P.; Thalmann, K. S.; Kaiser, W.; Egger, D. A.:
Revealing Fast Ionic Conduction in Solid Electrolytes through Machine Learning Accelerated Raman Calculations
arXiv:2511.21404 (2025)
84. Zhu, X.; Rinke, P.; Egger, D. A.:
Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
arXiv:2511.18398 (2025)
83. Schwade, M.; Zhang, S.; Vonhoff, F.; Delgado, F. P.; Egger, D. A.:
Physics-informed Hamiltonian learning for large-scale optoelectronic property prediction
arXiv:2508.20536 (2025)
2025
82. Egger, D. A.; Grumet, M.; Bučko, T.:
Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
J. Chem. Phys. 160, 120901 (2025) (See cover story)
81. Vonhoff, F.; Schilcher, M. J.; Reichman, D. R.; Egger, D. A.:
Analysis of real-space transport channels for electrons and holes in halide perovskites
Phys. Rev. Mater. 9, 094601 (2025) (Selected as “Editor’s Suggestion”)
80. Delgado, F. P.; Simões, F.; Kronik, L.; Kaiser, W.; Egger, D. A.:
Machine-Learning Force Fields Reveal Shallow Electronic States on Dynamic Halide Perovskite Surfaces
ACS Energy Lett. 10, 3367 (2025)
79. Zhu, X.; Egger, D. A.:
Effect of Overdamped Phonons on the Fundamental Band Gap of Perovskites
Phys. Rev. Lett. 134, 016403 (2025)
2024
78. Cahen, D.; Rakita, Y.; Egger, D. A.; Kahn, A.:
Surface Defects Control Bulk Carrier Densities in Polycrystalline Pb-Halide Perovskites
Adv. Mater. 36, 2407098 (2024)
77. O’Leary, W.; Grumet, M.; Kaiser, W.; Bučko, T.; Rupp, J. M. L.;
Egger, D. A.:
Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors
J. Am. Chem. Soc. 146, 26863 (2024)
76. Sirotti, E.; Wagner, L. I.; Jiang, C.-M.; Eichhorn, J.; Munnik, F.; Streibel, V.; Schilcher, M. J.; März, B.; Hegner, F. S.; Kuhl, M.; Höldrich, T.; Müller-Caspary, K.; Egger, D. A.; Sharp, I. D.:
Beyond Cation Disorder: Site Symmetry-Tuned Optoelectronic Properties of the Ternary Nitride Photoabsorber ZrTaN3
Adv. Energy Mater. 14, 2402540 (2024)
75. Caicedo-Dávila, S.; Cohen, A.; Motti, S. G.; Isobe, M.; McCall, K. M.; Grumet, M.; Kovalenko, M. V.; Yaffe, O.; Herz, L. M.; Fabini, D. H.; Egger, D. A.:
Disentangling the Effects of Structure and Lone-Pair Electrons in the Lattice Dynamics of Halide Perovskites
Nature Commun. 15, 4184 (2024)
74. Miyagawa, T.; Krishnan, N.; Grumet, M.; Reverón Baecker, C.; Kaiser, W.; Egger, D. A.:
Accurate Description of Ion Migration in Solid-State Ion Conductors from Machine-Learning Molecular Dynamics
J. Mater. Chem. A 12, 11344 (2024)
73. Grumet, M.; von Scarpatetti, C.; Bučko, T.; Egger, D. A.:
Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra
J. Phys. Chem. C 128, 6464 (2024)
72. Schwade, M.; Schilcher, M. J.; Reverón Baecker, C.; Grumet, M.; Egger, D. A.:
Temperature-transferable tight-binding model using a hybrid-orbital basis
J. Chem. Phys. 160, 134102 (2024)
71. Hegner, F. S.; Cohen, A.; Rudel, S. S.; Kronawitter, S. M.; Grumet, M.; Zhu, X.; Korobko, R.; Houben, L; Jiang, C.-M.; Schnick, W.; Kieslich, G.; Yaffe, O.; Sharp, I. D.; Egger, D. A.:
The critical role of anharmonic lattice dynamics for macroscopic properties of the visible light absorbing nitride semiconductor CuTaN2
Adv. Energy Mater. 14, 2303059 (2024) (See cover story)
2023
70. Righetto, M.; Caicedo-Dávila, S.; Sirtl, M. T.; Lim, V. J.-Y.; Patel, J. B.; Egger, D. A.; Bein, T.; Herz, L. M.:
Alloying Effects on Charge-Carrier Transport in Silver-Bismuth Double Perovskites
J. Phys. Chem. Lett. 14, 10340 (2023)
69. Seidl, S. A.; Zhu, X.; Reuveni, G.; Aharon, S.; Gehrmann, C.; Caicedo-Dávila, S.; Yaffe, O.; Egger, D. A.:
Anharmonic Fluctuations Govern the Band Gap of Halide Perovskites
Phys. Rev. Mater. 7, L092401 (2023)
68. Schilcher, M. J.; Abramovitch, D. J.; Mayers, M. Z.; Tan, L. Z.; Reichman, D. R.; Egger, D. A.:
Correlated Anharmonicity and Dynamic Disorder Control Carrier Transport in Halide Perovskites
Phys. Rev. Mater. 7, L081601 (2023) (Selected as “Editor’s Suggestion”)
67. Kretz, B.; Wutz, P.; Schedlbauer, J.; Vogelsang, J.; Lupton, J. M.; Egger, D. A.:
Role of Preaggregation in Single-Molecule Photoredox Catalysis
J. Phys. Chem. C. 127, 11666 (2023)
66. Reuveni, G.; Diskin-Posner, Y.; Gehrmann, C.; Godse, S.; Gkikas, G. G.; Buchine, I.; Aharon, S.; Korobko, R.; Stoumpos, C. C.; Egger, D. A.; Yaffe, O.:
Static and Dynamic Disorder in Formamidinium Lead Bromide Single Crystals
J. Phys. Chem. Lett. 14, 1288 (2023)
2022
65. Ziegler, J. D.; Lin, K.-Q.; Meisinger, B.; Zhu, X.; Kober-Czerny, M.; Nayak, P. K.; Vona, C.; Tanigushi, T.; Watanabe, K.; Draxl, C.; Snaith, H. J.; Lupton, J. M.; Egger, D. A.; Chernikov, A.:
Excitons at the phase transition of 2D hybrid perovskites
ACS Photonics 9, 3609 (2022)
64. Egger, D. A.:
Interfaces boost response to electric fields in layered oxides
Nature (News and Views) 609, 680 (2022)
63. Kretz, B.; Egger, D. A.:
Accurate Non-Adiabatic Couplings from Optimally-Tuned Range-Separated Hybrid Functionals
J. Chem. Phys. 157, 101104 (2022)
62. Liu, S.; Heindl, M. W.; Fehn, N.; Caicedo-Dávila, S.; Eyre, S.; Kronawitter, S.; Zerhoch, J.; Bodnar, S.; Shcherbakov, A.; Stadlbauer, A.; Kieslich, G.; Sharp, I. D.; Egger, D. A.; Kartouzian, A.; Deschler, F. Optically-Induced Long-lived Chirality Memory in the Color Tunable Chiral Lead-Free Semiconductor (R)/(S)-CHEA4Bi2BrxI10-x (x = 0 – 10)
J. Am. Chem. Soc. 144, 14079 (2022)
61. Brenner, T.; Grumet, M.; Till, P.; Asher, M.; Zeier, W. G.;Egger, D. A.; Yaffe, O.:
Anharmonic Lattice Dynamics in Sodium Ion Conductors
J. Phys. Chem. Lett. 13, 5938 (2022)
60. Zhu, X.; Caicedo-Dávila, S.; Gehrmann, C.; Egger, D. A.:
Probing the Disorder Inside the Cubic Unit Cell of Halide Perovskites from First-Principles
ACS Appl. Mater. Interfaces 14, 22973 (2022)
59. Gehrmann, C.; Caicedo-Dávila, S.; Zhu, X.; Egger, D. A.:
Transversal Halide Motion Intensifies Band-To-Band Transitions in Halide Perovskites
Adv. Sci. 9, 2200706 (2022)
2021
58. Schmidt-Mende, L.; Dyakonov, V.; Olthof, S.; Ünlü, F.; Lê, K. M. T.; Mathur, S.; Karabanov, A. D.; Lupascu, D. C.; Herz, L. M.; Hinderhofer, A.; Schreiber, F.; Chernikov, A.; Egger, D. A.; Shargaieva, O.; Cocchi, C.; Unger, E.; Saliba M.; Byranvand, M. M.; Kroll, M.; Nehm, F.; Leo, K.; Redinger, A.; Höcker, J.; Kirchartz, T.; Warby, J.; Gutierrez-Partida, E.; Neher, D.; Stolterfoht, M.; Würfel, U.; Unmüssig, M.; Herterich, J.; Baretzky, C.; Mohanraj, J; Thelakkat, M.; Maheu, C.; Jaegermann, W.; Mayer, T.; Rieger, J.; Fauster, T.; Niesner, D.; Yang, F.; Albrecht, S.; Riedl, T.; Fakharuddin, A.; Vasilopoulou, M.; Vaynzof, Y.; Moia, D.; Maier, J.; Franckevičius, M.; Gulbinas, V.; Kerner, R. A.; Zhao, L.; Rand, B. P.; Glück, N.; Bein, T.; Mateocci, F.; Castriotta, L. A.; Di Carlo, A.; Scheffler, M.; Draxl, C.:
Roadmap on organic–inorganic hybrid perovskite semiconductors and devices
APL Mater. 9, 109202 (2021)
57. Chen, X.; Kretz, B.; Adoah, F.; Nickle, C.; Chi, X.; Yu, X.; del Barco, E.; Thompson, D.;
Egger, D. A.;* Nijhuis, C. A.:*
A Single Atom Change Turns Insulating Saturated Wires into Molecular Conductors
Nature Commun. 12, 3432 (2021) [* signifies corresponding author]
56. Schilcher, M. J.; Robinson, P. J.; Abramovitch, D. J.; Tan, L. Z.; Rappe, A. M.;
Reichman, D. R.; Egger, D. A.:*
The Significance of Polarons and Dynamic Disorder in Halide Perovskites
ACS Energy Lett. 6, 2162 (2021) [* signifies corresponding author]
55. Seidl, S. A.; Kretz, B.; Gehrmann, C.; Egger, D. A.:
Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors
Phys. Rev. Materials 5, 034602 (2021)
54. Kretz, B.; Egger, D. A.:
Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory
J. Chem. Theory Comput. 17, 357 (2021)
2020
53. Brenner, T.; Gehrmann, C.; Korobko, R.; Livneh, T.; Egger, D. A.;* Yaffe, O.:*
Anharmonic Host Lattice Dynamics Enable Fast Ion Conduction in Superionic AgI
Phys. Rev. Mater. 4, 115402 (2020) [* signifies corresponding author]
52. Dyksik, M.; Duim, H.; Zhu, X.; Yang, Z.; Gen, M.; Kohama, Y.; Adjokatse, S.; Maude, D. K.; Loi, M. A.;* Egger, D. A.;* Baranowski, M.;* Plochocka, P.:*
Broad Tunability of Carrier Effective Masses in Two-Dimensional Halide Perovskites
ACS Energy Lett. 5, 3609 (2020) [* signifies corresponding author]
51. Hernangómez-Pérez, D.; Schlör, J.; Egger, D. A.; Patera, L. L.; Repp,. J.; Evers, F.:
Reorganization energy and polaronic effects of pentacene on NaCl films
Phys. Rev. B 102, 115419 (2020)
50. Ziegler, J. D.; Zipfel, J.; Meisinger, B.; Menahem, M.; Zhu, X.; Taniguchi, T.; Watanabe, K.; Yaffe, O.; Egger, D. A.; Chernikov, A.:
Fast and anomalous exciton diffusion in two-dimensional hybrid perovskites
Nano. Lett. 20, 6674 (2020)
49. Asher, M.; Angerer, D.; Korobko, R.; Diskin-Posner, Y.; Egger, D. A.;* Yaffe, O.:*
Anharmonic Lattice Vibrations in Small‐Molecule Organic Semiconductors
Adv. Mater. 32, 1908028 (2020) [* signifies corresponding author]
2019
48. Wruss, E.; Prokopiou, G.; Kronik, L.; Zojer, E.; Hofmann, O. T.; Egger, D. A.:*
Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver
Phys. Rev. Mater. 3, 086002 (2019) [* signifies corresponding author]
47. Cohen, A. V.; Egger, D. A.; Rappe, A. M.; Kronik, L.:
Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3
J. Phys. Chem. Lett. 10, 4490 (2019)
46. Chen, X.; Annadata, H. V.; Kretz, B.; Zharnikov, M.; Chi, X.; Yu, X.; Egger, D. A.;* Nijhuis, C. A.:*
Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions
J. Phys. Chem. Lett. 10, 4142 (2019) [* signifies corresponding author]
45. Gehrmann, C.; Egger, D. A.:
Dynamic shortening of disorder potentials in anharmonic halide perovskites
Nature Commun. 10, 3141 (2019)
44. Wing, D.;Haber, J. B.; Noff, R.; Barker, B.; Egger, D. A.; Ramasubramaniam, A.; Louie, S. G.; Neaton, J. B.; Kronik, L.:
Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach
Phys. Rev. Mater. 3, 064603 (2019)
43. Beck, H.; Gehrmann, C.; Egger, D. A.:
Structure and binding in halide perovskites: Analysis of static and dynamic effects from dispersion-corrected density functional theory
APL Mater. 7, 021108 (2019)
42. Zu, F.; Amsalem, P.; Egger, D. A.; Wang, R.; Wolff, C. M.; Fang, H.-H.; Loi, M. A.; Neher, D.; Kronik, L.; Duhm, S.; Koch, N.:
Constructing CH3NH3PbI3 and CH3NH3PbBr3 Perovskite Thin Film Electronic Structure from Single Crystal Band Structure Measurements
J. Phys. Chem. Lett. 10, 601 (2019)
2018
41. Mayers, M.; Tan, L. Z.; Egger, D. A.; Rappe, A. M.; Reichman, D. R.:
How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites
Nano Lett. 18, 8041 (2018)
40. Egger, D. A.:
Intermediate Bands in Zero-Dimensional Antimony Halide Perovskites
J. Phys. Chem. Lett. 9, 4652 (2018)
39. Egger, D. A.;* Bera, A.; Cahen, D.; Hodes, G.; Kirchartz, T.; Kronik, L.; Lovrincic, R.; Rappe, A. M.; Reichman, D. R.; Yaffe, O.:
What Remains Unexplained about the Properties of Halide Perovskites?
Adv. Mater. 30, 1800691 (2018) [* signifies corresponding author]
38. Kabakova, I. V.;* Azuri, I.; Chen, Z.; Nayak, P.; Snaith, H. J.; Kronik, L.; Paterson, C.; Bakulin, A. A.; Egger, D. A.:*
The Effect of Ionic Composition on Acoustic Phonon Speeds in Hybrid Perovskites from Brillouin Spectroscopy and Density Functional Theory.
J. Mater. Chem. C 6, 3861 (2018) [* signifies corresponding author]
37. Guo, C.; Sarkar, S.; Refaely-Abramson, S.; Egger, D. A.; Bendikov, T.; Yonezawa, K.; Suda, Y.; Yamaguchi, T.; Pecht, I.; Kera, S.; Ueno, N.; Sheves, M.; Kronik, L.; Cahen, D.:
Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer.
Phys. Chem. Chem. Phys. 20, 6860 (2018)
36. Kirchartz, T.;* Markvart, T.; Rau, U.; Egger, D. A.:*
Impact of Small Phonon Energies on the Charge-Carrier Lifetimes in Metal-Halide Perovskites.
J. Phys. Chem. Lett. 9, 939 (2018) [* signifies corresponding authors]
2017
35. Wu, X; Tan, L. Z.; Shen, X.; Hu, T.; Miyata, K.; Tuan Trinh, M.; Li, R.; Coffee, R.; Liu, S.;
Egger, D. A.; Makasyuk, I.; Zheng, Q.; Fry, A.; Robinson, J. S.; Smith, M. D.; Guzelturk, B.; Karunadasa, H. I.; Wang, X.; Zhu, X.-Y.; Kronik, L.; Rappe, A. M.; Lindenberg, A.:
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites.
Science Advances 3, 1602388 (2017)
34. Zheng, Z.; Egger, D. A.; Brédas, J.-L.; Kronik, L.; Coropceanu, V.:
Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional.
J. Phys. Chem. Lett. 8, 3277 (2017)
33. Yaffe, O.; Guo, Y.; Tan, L. Z.; Egger, D. A.; Hull, T.; Stoumpos, C. C.; Zheng, F.; Szpak, G.; Semonin, O. E.; Beecher, A. N.; Heinz, T. F.; Kronik, L.; Rappe, A. M.; Kanatzidis, M. G.; Owen, J. S.; Pimenta, M. A.; Brus, L. E.:
Local polar fluctuations in lead halide perovskite crystals.
Phys. Rev. Lett. 118, 136001 (2017)
32. Liu, Z.-F.;= Egger, D. A.;= Refaely-Abramson, S.; Kronik, L.; Neaton, J. B.:
Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional.
J. Chem. Phys. 146, 092326 (2017) [= signifies equally contributing authors]
<2017
31. Sendner, M.; Nayak, P. K.; Egger, D. A.; Beck, S.; Müller, C.; Epding, B.; Kowalsky, W.; Kronik, L.; Snaith, H. J.; Pucci, A.; Lovrinčić, R.:
Optical Phonons in Methylammonium Lead Halide Perovskites and Implications for Charge Transport.
Materials Horizons 3, 613 (2016)
30. Kovalchuk, A.; Egger, D. A.; Abu-Husein, T.; Zojer, E.; Terfort, A.; Chiechi, R. C.:
Dipole-induced Asymmetric Conduction in Tunneling Junctions Comprising Self-assembled Monolayers.
RSC Adv. 6, 69479 (2016)
29. Endres, J.; Egger, D. A.; Kulbak, M.; Kerner, R. A.; Zhao, L.; Silver, S. H.; Hodes, G.; Rand, B. P.; Cahen, D.; Kronik, L.; Kahn, A.:
Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental – Theoretical Study.
J. Phys. Chem. Lett. 7, 2722 (2016)
28. Dastidar, S.; Egger, D. A.; Tan, L. Z.; Cromer, S.; Dillon, A.; Liu, S.; Kronik, L.; Rappe, A. M.; Fafarman, A. T.:
High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide.
Nano Lett. 16, 3563 (2016)
27. Wruss, E.; Hofmann, O. T.; Egger, D. A.; Verwüster, E.; Gerlach, A.; Schreiber, F.; Zojer, E.:
On the Adsorption Behavior of Nonplanar Phthalocyanines: Competition of Different Adsorption Conformations.
J. Phys. Chem. C 120, 6869 (2016)
26. Egger, D. A.;* Rappe, A. M.;* Kronik, L.:*
Hybrid Organic-Inorganic Perovskites on the Move.
Acc. Chem. Res. 49, 573 (2016) [* signifies corresponding authors]
25. Kovalchuk, A.; Abu-Husein, T.; Fracasso, D.; Egger, D. A.; Zojer, E.; Zharnikov, M.; Terfort, A.; Chiechi, R. C.:
Transition Voltages Respond to Synthetic Reorientation of Embedded Dipoles in Self-Assembled Monolayers.
Chem. Sci. 7, 781 (2016)
24. Brenner, T. M.;= Egger, D. A.;= Kronik, L; Hodes, G.; Cahen, D.:
Hybrid organic–inorganic perovskites: low-cost semiconductors with intriguing charge transport properties.
Nature Reviews Materials 1, 15007 (2016) [= signifies equally contributing authors]
23. Brenner, T. M.;= Egger, D. A.;= Rappe, A. M.; Kronik, L; Hodes, G.; Cahen, D.:
Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually ‘High’?
J. Phys. Chem. Lett. 6, 4754 (2015) [= signifies equally contributing authors]
22. Berry, J. J.; Buonassisi, T.; Egger, D. A.; Hodes, G.; Kronik, L.; Loo, Y. L.; Lubomirsky, I.; Marder, S. M.; Mastai, Y.; Miller, J. S.; Mitzi, D. B.; Paz, Y.; Rappe, A. M.; Riess, I.; Rybtchinski, B.; Stafsudd, O.; Stevanovic, V.; Toney, M. F.; Zitoun, D.; Kahn, A.; Ginley, D.; Cahen, D.:
Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges.
Adv. Mater. 27, 5102 (2015)
21. Kraberger, G.; Egger, D. A.; Zojer, E:
Tuning the electronic structure of graphene through collective electrostatic effects.
Adv. Mater. Interf. 2, 1500323 (2015)
20 Obersteiner, V.; Egger, D. A.; Zojer, E.:
Impact of Anchoring Groups on Ballistic Transport: Single Molecule vs. Monolayer Junctions.
J. Phys. Chem. C 119, 21198 (2015)
19. Abu-Husein, T.; Schuster, S.; Egger, D. A.; Kind, M.; Santowski, T.; Wiesner, A.; Chiechi, R.; Zojer, E.; Terfort, A.; Zharnikov, M.:
The Effects of Embedded Dipoles in Aromatic Self-Assembled Monolayers.
Adv. Func. Mater. 25, 3943 (2015)
18. Egger, D. A.;* Kronik, L.;* Rappe, A. M.:*
Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites.
Angew. Chem. In. Ed. 54, 12437 (2015) [* signifies corresponding authors]
17. Verwüster, E.; Hofmann, O. T.; Egger, D. A.; Zojer, E.:
Electronic Properties of Biphenylthiolates on Au(111): The Impact of Coverage Revisited.
J. Phys. Chem. C 119, 7817 (2015)
16. Egger, D. A.;* Liu, Z.-F.; Neaton, J. B.; Kronik, L.:
Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory.
Nano. Lett. 15, 2448 (2015) [* signifies corresponding author]
15. Kretz, B; Egger, D. A.; Zojer, E:
A Toolbox for Controlling the Energetics and Localization of Electronic States in Self-Assembled Organic Monolayers.
Adv. Sci. 2, 1400016 (2015)
14. Egger, D. A.; Edri, E.; Cahen, D.; Hodes, G.:
Perovskite Solar Cells: Do We Know What We Do Not Know?
J. Phys. Chem. Lett. 6, 279 (2015)
13. Obersteiner, V.; Egger, D. A.;* Zojer, E.*:
Impact of Collective Electrostatic Effects on Charge Transport through Molecular Monolayers.
J. Phys. Chem. C 118, 22395 (2014) [* signifies corresponding authors]
12. Egger, D. A.;* Kronik, L.*:
Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations.
J. Phys. Chem. Lett. 5, 2728 (2014)
11. Egger, D. A.;= Weissman, S;= Refaely-Abramson, S; Sharifzadeh, S.; Dauth, M.; Baer, R; Kümmel, S.; Neaton, J. B.; Zojer, E; Kronik, L.:
Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional.
J. Chem. Theory Comput. 10, 1934 (2014) [= signifies equally contributing authors]
10. Huang, Y. L.; Wruss, E.; Egger, D. A.; Kera, S.; Ueno, N.; Saidi, W. A.; Bučko, T.; Wee, A. T. S.; Zojer, E.:
Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy.
Molecules 19, 2969 (2014)
9. Yaffe, O.; Ely, T.; Har-Lavan, R.; Egger, D. A.; Johnston, S.; Cohen, H.; Kronik, L.; Vilan, A.; Cahen, D.:
Effect of Molecule-Surface Reaction Mechanism on the Electronic Characteristics and Photovoltaic Performance of Molecularly-Modified Si.
J. Phys. Chem. C 117, 22351 (2013)
8. Egger, D. A.; Zojer, E.:
Anticorrelation between the Evolution of Molecular Dipole Moments and Induced Work Function Modifications.
J. Phys. Chem. Lett. 4, 3521 (2013)
7. Egger, D. A.; Ruiz, V. G.; Saidi, W. A.; Bučko, T.; Tkatchenko, A.; Zojer, E.:
Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures.
J. Phys. Chem. C 117, 3055 (2013)
6. Rissner, F.; Natan, A.; Egger, D. A.; Hofmann, O. T.; Kronik, L.; Zojer, E.:
Dimensionality Effects in the Electronic Structure of Organic Semiconductors Consisting of Polar Repeat Units.
Org. Electron. 13, 3165 (2012)
5. Egger, D. A.; Rissner, F.; Zojer, E.; Heimel, G. :
Polarity Switching of Charge Transport and Thermoelectricity in Self-Assembled Monolayer Devices.
Adv. Mater. 24, 4403 (2012)
4. Rissner, F.;= Egger, D. A.;= Natan, A.; Körzdörfer, T.; Kümmel, S.; Kronik, L.; Zojer, E. :
Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units.
J. Am. Chem. Soc. 133, 18634 (2011) [= signifies equally contributing authors]
3. Rissner, F.; Egger, D. A.; Romaner, L.; Heimel, G.; Zojer, E. :
The Electronic Structure of Mixed Self-Assembled Monolayers.
ACS Nano 4, 6735 (2010)
2. Hofmann, O. T.; Egger, D. A.; Zojer, E.:
Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?
Nano Lett. 10, 4369 (2010)
1. Egger, D. A.; Rissner, F.; Rangger, G. M.; Hofmann, O. T.; Wittwer, L.; Heimel, G.; Zojer, E.:
Self-Assembled Monolayers of Polar Molecules on Au(111) Surfaces: Distributing the Dipoles.
Phys. Chem. Chem. Phys. 12, 4291 (2010)
Theory of Functional Energy Materials (TheoFEM) 
