List of Publications of the EST Group

1. R. Garcia-Diez, R. Wibowo, E. Kataev, W. Quevedo, M. van der Merwe, D. Duarte-Ruiz, C. Cocchi, and M. Bär, High-valent intermediate observed in a Cu-based OER electrocatalyst by operando X-ray absorption spectroscopy, submitted (2025).
2. O. Ghaebi, T. Hamzayev, T. Weickhardt, M. S. Ramzan, T. Taniguchi, K. Watanabe, C. Cocchi, D. De Fazio, and G. Soavi, Tunable Exciton Modulation and Efficient Charge Transfer in MoS₂/graphene van der Waals Heterostructures, submitted (2025).
3. H. Bellersen, M. Guerrini, and C. Cocchi, Ultrafast Photoexcitation of Semiconducting Photocathode Materials, submitted (2025); arXiv:2503.09188.
4. J. Edzards, J. Santana Andreo, H.-D. Saßnick, and C. Cocchi, Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives, submitted (2025); arXiv:2503.07057.
5. H. Shan, M. Waldherr, A. M. Valencia, S. E. Atalay, S. A. Tongay, C. Cocchi, C. Schneider, and S. Höfling, High purity charged many-body complexes emerging at the interface between GaInP and MoSe₂ monolayer, submitted (2025).
6. R. E. Wibowo, R. Garcia-Diez, M. van der Merwe, D. Duarte-Ruiz, Y. Ha, W. Yang, M. Prokop, T. Bystron, R. Wilks, C. Cocchi, and M. Bär, Soft X-ray Emission Spectroscopy of Phosphorus Compounds for Energy Conversion and Storage, submitted (2024).
7. R. Schier and C. Cocchi, Electronic and optical excitations of K-Sb and Na-Sb crystals, submitted (2024); arXiv:2503.07063.
8. M. Huzaifa, M. Shafiq, D. Hussain, C. Cocchi, and Z. Ul-Haq, Unraveling the fluorescence quenching mechanism of EY@MOF−5 based sensor for the detection of Nitenpyram: Insights from ab initio calculations, submitted (2024).
9. M. S. Ramzan, A. De Sio, A. Steinhoff, F. Jahnke, C. Lienau, and C. Cocchi, Ultrafast excitation dynamics in halide perovskites: Where do simulations and experiments meet?, submitted (2024).
10. L. Zhen, J. Krumland, C. Cocchi, and C. Aikens, Electronic Excited State Dynamics of Au₂₅ and Au₃₈ Studied by Ab Initio Transient Absorption Spectroscopy, submitted (2024).
11. H. Hamdi, J. Krumland, A. M. Valencia, C.-A. Palma, and C. Cocchi, Interlayer vibrational hybrid normal mode enabling molecular chiral phonons, submitted (2023); arXiv:2308.16779.
12. T. Reents, E. Kataev, D. Duarte-Ruiz, R. Wilks, R. Garcia-Diez, M. Bär, and C. Cocchi, Combinatorial Ab Initio Calculations and Core Spectroscopy Unravel the Electronic Structure of Nickel Cobalt Manganese Oxide, Sci. Rep., in press (2025).
13. H.-D. Saßnick and C. Cocchi, Crystal structure prediction of Cs-Te with supervised machine learning, Adv. Theory Simul. (2025), in press.
14. C. Xu, R. Schier, and C. Cocchi, Electronic and optical properties of computationally predicted Na-K-Sb crystals, Electron. Struct.  7 015001 (2025).
15. M. Huzaifa, M. Shafiq, C. Cocchi, M. Nur-e-Alam, and Z. Ul-Haq, Monolayered π-d conjugated metal-2,3,5,6-tetraamino-1,4-benzoquinone coordination polymers as potential cathode materials for Li-ion batteries, J. Energy Storage (2025), in press.
16. S. Chandrabose, A. M. Valencia, M. Raoufi, N. Alshehri, T. M. Clarke, F. Laquai, C. Cocchi, and D. Neher, Mitigating triplet loss in 2D WSe₂/non-fullerene heterostructures using halogenated acceptors, Materials Horizon (2024), in press.
17. M. Huzaifa, M. Shafiq, C. Cocchi, M. Nur-e-Alam, and Z. Ul-Haq, Au-decorated Ti₃C₂ MXene sensor for enhanced detection of gaseous toxins (CO, COCl₂, H₂S, NH₃, NO₂): a DFT study, ACS Omega (2024), in press.
18. M. Huzaifa, M. Nur-e-Alam, C. Cocchi, and Z. Ul-Haq, Strain-free 2D h-B₂S₃ nano-electrocatalyst for efficient hydrogen evolution reaction: An ab initio study, Int. J. Hydrogen Energy 98, 448 (2024).
19. M. S. Ramzan and C. Cocchi, Strain-engineered level-alignment in MoTe₂/WSe₂ heterobilayer, Phys. Status Solidi – RRL (2024), in press.
20. S. Souri, D. Timmer, D. C. Lünemann, N. Hadilou, K. Winte, A. De Sio, M. Esmann, F. Curdt, M. Winklhofer, M. Guerrini, A. M. Valencia, C. Cocchi, G. Witte, and C. Lienau, Ultrafast Time-Domain Spectroscopy Reveals Coherent Vibronic Couplings Upon Electronic Excitation in Crystalline Organic Thin Films, J. Phys. Chem. Lett. 15, 11170 (2024).
21. M. Driouech, C. Cocchi, and M. S. Ramzan, Air stability of monolayer WSi₂N₄ in dark and bright conditions, Sci. Rep. 14, 23254 (2024).
22. H. C. Nerl, J. P. Guerrero-Felipe, A. M. Valencia, K. F. Elyas, K. Höflich, C. T. Koch, and C. Cocchi, Mapping the energy-momentum dispersion of hBN excitons and hybrid plasmons in hBN-WSe₂ heterostructures, npj 2D Mater. Appl. 8, 1 (2024).
23. A. Balog, C. Lee, D. Duarte-Ruiz, A. Gayathri, V. Sai, J. Jesenovec, A. Chmielewski, L. Miao, B. Dutton, J. McCloy, C. Cocchi, E. Ertekin, and N. Alem, Determination of the β to γ Phase Transformation Mechanism in Sc- and Al-Alloyed β-Ga₂O₃ Crystals, ACS Appl. Electron. Mater. 6, 7095 (2024).
24. R. Schier, D. Guo, H.-D. Saßnick, and C. Cocchi, Stability and electronic properties of K-Sb and Na-Sb binary crystals from high-throughput ab initio calculations, Adv. Theory Simul. 7, 2400680 (2024).
25. F. Wiesner, J. J. Abel, M. Hussain, V. Krishna, A. R. Cadore, J. P. Guerrero Felipe, A. M. Valencia, M. Wünsche, J. Reinhard, M. Gruenewald, C. Cocchi, G. G. Paulus, G. Soavi, S. Fuchs, Optical coherence tomography of van der Waals heterostructures using extreme ultraviolet light, Adv. Mater. Interfaces (2024), in press.
26. A. M. Cabrera, M. Guerrini, H. Pinto, and C. Cocchi, Ultrafast Charge Carrier Dynamics of Methylammonium Lead Iodide from First Principles, Electron. Struct. 6 037001 (2024).
27. M. Driouech, A. Mitra, C. Cocchi, and M. S. Ramzan, Strain-free MoS₂/ZrGe₂N₄ van der Waals Heterostructure: Tunable electronic properties with type-II band alignment, ACS Omega 9, 30717 (2024).
28. J. Santana Andreo, H.-D. Saßnick, and C. Cocchi, Thermodynamic stability and vibrational properties of multi-alkali antimonides, J. Phys. Mater. 7, 035004(2024).
29. F. Schütt, A. M. Valencia, and C. Cocchi, First-Principle Characterization of Structural, Electronic, and Optical Properties of Tin-Halide Monomers, ChemPhysChem 25, e202300983 (2024).
30. M. Jacobs, K. Fidanyan, M. Rossi, and C. Cocchi, Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface, Electron. Struct., 6, 025006 (2024)
31. J. Krumland and C. Cocchi, Ab Initio Modelling of Mixed-Dimensional Heterostructures: A Path Forward, J. Phys. Chem. Lett, 15, 5350 (2024).
32. J. Edzards, H.-D. Saßnick, J. Santana Andreo, and C. Cocchi, Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization, J. Chem. Phys. 160, 184706 (2024).
33. S. Velja, J. Krumland, and C. Cocchi, Electronic properties of MoSe₂ nanowrinkles, Nanoscale 16, 7134 (2024).
34. H.-D. Saßnick and C. Cocchi, High-throughput analysis of surface facets: The example of cesium telluride, npj Comput. Mater., 10, 38 (2024).
35. K. Lion, C. Cocchi, and C. Draxl, X-ray absorption spectroscopy of oligothiophene crystals from ab initio many-body perturbation theory, Phys. Rev. Mater. 8, 024603 (2024).
36. H.-D. Saßnick, F. Machado Ferreira De Araujo, J. Edzards, and C. Cocchi, Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks, Inorg. Chem. 63, 2098 (2024).
37. M. S. Ramzan, T. Woźniak, A. Kuc, and C. Cocchi, Composition-dependent absorption of radiation in semiconducting MSi₂Z₄ Monolayers, Physica Status Solidi B, 2300570 (2024).
38. J. Krumland, S. Velja, and C. Cocchi, Quantum Dots in Transition Metal Dichalcogenides Induced by Atomic-Scale Deformations, ACS Photonics 11, 586 (2024).
39. J. Krumland, M. Guerrini, A. De Sio, C. Lienau, and C. Cocchi, Two-dimensional electronic spectroscopy from first principles, Appl. Phys. Rev. 11, 011305 (2024).
40. J. P. Guerrero-Felipe, A. M. Valencia, and C. Cocchi, Magnification of Plasmon Resonances in Monolayer MoS₂ via Conjugated Molecular Adsorbates, J. Phys. Chem. C 127, 23926 (2023).
41. R. E. Wibowo, R. Garcia-Diez, M. van der Merwe, D. Duarte-Ruiz, Y. Ha, R. Félix, A. Efimenko, T. Bystron, M. Prokop, R. G. Wilks, K. Bouzek, W. Yang, C. Cocchi, and  M. Bär, Core-Level Spectroscopy with Hard and Soft X-rays on Phosphorus-Containing Compounds for Energy Conversion and Storage, J. Phys. Chem. C 127, 20582 (2023).
42. J. Edzards, H.-D. Saßnick, A. Guilherme Buzanich, A. M. Valencia, F. Emmerling, S. Beyer, and C. Cocchi, Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks, J. Phys. Chem. C 127, 21456 (2023).
43. M. S. Ramzan and C. Cocchi, Strained MoTe₂ Monolayer as a Photon Absorber in the Telecom Range, Nanomaterials 13, 2740 (2023).
44. M. Jacobs, J. Krumland, A. M. Valencia, and C. Cocchi, Pulse-Induced Dynamics of a Charge-Transfer Complex from First Principles, J. Phys. Chem. A, 127, 8794 (2023).
45. B. Ambos, M. S. Ramzan, C. Cocchi, and N. Nilius, Growth of Dichalcogenide Layers on TiO2(110) – MoSe₂ or TiSe₂, Phys. Status Solidi A (2023), in press.
46. M. Guerrini, J. Krumland, and C. Cocchi, Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: The example of p-coumaric acid, Theo. Chem. Acc. 142, 110  (2023).
47. A. M. Valencia, D. Bischof, S. Anhäuser, M. Zeplichal, A. Terfort, G. Witte, and C. Cocchi, Excitons in organic materials: Revisiting old concepts with new insights, Electron. Struct. 5, 033003 (2023).
48. B. Tanda Bonkano, S. Palato, J. Krumland, S. Kovalenko, P. Schwendke, M. Guerrini, Q. Li, X. Zhu, C. Cocchi, and J. Stähler, Evidence for hybrid inorganic-organic transitions at the WS2/terrylene interface, Phys. Status Solidi A in press (2023).
49. F. Schütt, A. M. Valencia, and C. Cocchi, Electronic Structure and Optical Properties of Tin Iodide Solution Complexes, J. Phys. Chem. A 127, 4463 (2023).
50. J. Krumland and C. Cocchi, Electronic structure of low-dimensional inorganic/organic interfaces: Hybrid density functional theory, G₀W₀, and electrostatic models, Phys. Status Solidi A, in press (2023).
51. D. Burmeister, A. Eljarrat, M. Guerrini, E. Röck, J. Plaickner, C. T. Koch, N. Banerji, C. Cocchi, E. J. W. List-Kratochvil, M. J. Bojdys, On the non-bonding valence band and the electronic properties of poly(triazine imide), a graphitic carbon nitride, Chem. Sci. 14, 6269 https://doi.org/10.1039/D3SC00667K  (2023).
52. F. Machado Ferreira De Araujo, D. Duarte-Ruiz, H.-D. Saßnick, M. C. Genzmann, T. Huthwelker, and C. Cocchi, Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs, Inorg. Chem., 62,  4238 (2023).
53. X. T. Nguyen, K. Winte, D. Timmer, Y. Rakita, D. Ceratti, S. Aharon, M. S. Ramzan, C. Cocchi, M. Lorke, F. Jahnke, D. Cahen, C. Lienau, A. De Sio, Phonon-driven intra-exciton Rabi oscillations in CsPbBr₃ halide  perovskites, Nat. Commun., 14, 1047 (2023).
54. A. Chmielewski, Z. Deng, D. Duarte-Ruiz, L. Miao, P. Moradifar, Y. Zhang, A. Mauze, C. Cocchi, W. Windl, N. Alem, Al coordination and Ga interstitial stability in a β-(Al_0.2Ga_0.8)₂O₃ thin film, ACS Applied Nano Materials, 15, 8601 (2023).
55. C. Cocchi, M. Guerrini, J. Krumland, N.T. Nguyen, and A. M. Valencia, Modeling the electronic structure of organic materials: A solid-state physicist's perspective, J. Phys: Materials, 6, 012001 (2022).
56. R. Schier, H.-D. Saßnick, and C. Cocchi, Stability and electronic properties of CsK₂Sb surface facets, Phys. Rev. Materials 6, 125001 (2022).
57. J. Krumland, M. Jacobs, and C. Cocchi, Ab initio simulation of laser-induced electronic and vibrational coherence, Phys. Rev. B 106, 144304 (2022).
58. G. Melani, J. P. Guerrero-Felipe, A. M. Valencia, J. Krumland, C. Cocchi, and M. Iannuzzi, Donors, Acceptors, and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS2 Monolayers, PCCP 24, 16671 (2022).
59. D. Duarte-Ruiz and C. Cocchi, First-principles core spectroscopy of LiCoO₂ and CoO₂, J. Phys. Chem. C 126, 10949 (2022).
60. B. Rezania, A. M. Valencia, J. D. Cojal Gonzalez, N. Severin, C. Cocchi, and J. Rabe, Interfacial electric fields acting on molecules at solid interfaces, J. Phys. Chem. C. 126, 6028 (2022).
61. M. Jacobs, J. Krumland, and C. Cocchi, Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction, ACS Appl. Nano Materials 5, 5187 (2022).
62. H.-D. Saßnick and C. Cocchi, Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation, J. Chem. Phys., 156, 104108 (2022).
63. N. Russegger, A. M. Valencia, L. Merten, M. Zwadlo, G. Duva, L. Pithan, A. Gerlach, A. Hinderhofer, C. Cocchi, and F. Schreiber, Molecular Charge Transfer Effects on Perylene Diimide Acceptor and Dinapthothienothiophene Donor Systems, J. Phys. Chem. C, 126, 4188 (2022).
64. A. E. Mansour,* A. M. Valencia,* D. Lungwitz, B. Wegner, N. Tanaka, Y. Shoji, T. Fukushima, A. Opitz, C. Cocchi, and N. Koch, Understanding the evolution of the Raman spectra of molecularly p-doped poly(3-hexylthiophene-2,5-diyl): signatures of polarons and bipolarons, PCCP  24, 3109 (2022).
65. D. Burmeister, H. A. Tran, J. Müller, M. Guerrini, C. Cocchi, J. Plaickner, Z. Kochovski, E. List-Kratochvil, and M. J. Bojdys, Optimierte Synthese von in Lösung verarbeitbarem kristallinem Poly (triazinimid) mit minimalen Defekten für OLED‐Anwendungen, Angew. Chem. 61, e202111749 (2022).
66. D. Burmeister, H. A. Tran, J. Müller, M. Guerrini, C. Cocchi, J. Plaickner, Z. Kochovski, E. List-Kratochvil, and M. J. Bojdys, Optimized synthesis of solution‐processable crystalline poly (triazine imide) with minimized defects for OLED application, Angew. Chem. Int. Ed. 61, e202111749 (2022).
67. J. Krumland and C. Cocchi, Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules, Electronic Structure 3, 044003 (2021).
68. K. Herperger, J. Krumland, and C. Cocchi, Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and its Cation, J. Phys. Chem. A 125, 9619 (2021).
69. D. Gründer*, A. M. Valencia*, M. Guerrini, T. Breuer, C. Cocchi, and G. Witte, Polarization Resolved Optical Excitation of Charge-Transfer Excitons in PEN:PFP Co-Crystalline Films: Limits of Non-Periodic Modelling, J. Phys. Chem. Lett., 12, 9899 (2021).
70. L. Schmidt-Mende, et al., C. Cocchi, et al., Roadmap on Organic-inorganic hybrid perovskite semiconductors and devices, APL Materials, 9, 109202 (2021).
71. G. Procida, R. Schier, A. M. Valencia, and C. Cocchi, First-principles analysis of the optical properties of lead halide perovskite solution precursors, Phys. Chem. Chem. Phys. 23, 21087 (2021).
72. M. Guerrini, A. M. Valencia, and C. Cocchi, Long-Range Order Enhances Charge Transfer in Donor/Acceptor Co-Crystals, J. Phys. Chem. C., 125, 20821 (2021).
73. K. Conley, C. Cocchi, T. Ala-Nissila, Formation of Near-IR Excitons in Low Dimensional CuSbS₂, J. Phys. Chem. C., 125, 21087-21092 (2021).
74. C. Cocchi and H.-D. Saßnick, Ab initio quantum-mechanical predictions of semiconducting photocathode materials, Micromachines 12, 1002 (2021).
75. R. Schier, A. Conesa Rodriguez, A. M. Valencia, and C. Cocchi, Formation of lead halide perovskite precursors in solution: Insight from electronic-structure theory, Phys. Stat. Solidi B 258, 2100359  (2021).
76. C. Zeiser, L. Moretti, T. Geiger, L. Kalix, A. M. Valencia, M. Maiuri, C. Cocchi, H. F. Bettinger, G. Cerullo, and K. Broch, Permanent Dipole Moments Enhance Electronic Coupling and Singlet Fission in Pentacene, J. Phys. Chem. Lett. 12, 7453 (2021).
77. R. Amador, H.-D. Saßnick, and C. Cocchi, Electronic structure and optical properties of Na₂KSb and NaK₂Sb from first-principles many-body theory, J. Phys.: Condens. Matter 33, 365502 (2021).
78. J. Krumland, G. Gil, S. Corni, and C. Cocchi, LayerPCM: An implicit scheme for dielectric screening from layered substrates, J. Chem. Phys. 154, 224114 (2021).
79. A. Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C. A. Rozzi, Nonlinear Response of a Quantum System to Impulsive Perturbations: A Non-Perturbative Real-Time Approach, Phys. Chem. Chem. Phys. 23, 10059 (2021).
80. H.-D. Saßnick and C. Cocchi, Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionals, Electronic Stucture, 3, 027001 (2021).
81. C. Theurer, A. M. Valencia, J. Hausch, C. Zeiser, V. Sivanesan, C. Cocchi, P. Tegeder, and K. Broch, Photophysics of charge transfer complexes formed by tetracene and strong acceptors, J. Phys. Chem. C 125, 6313 (2021).
82. B. Buades, A. Picon, E. Berger, I. Leon, N. Di Palo, S. Cousin, C. Cocchi, E. Pellegrin, J. Herrero-Martin, S. Mañas-Valero, E. Coronado, T. Danz, C. Draxl, M. Uemoto, K. Yabana, M. Schultze, S. Wall, M. Zürch, and J. Biegert, Attosecond state-resolved carrier motion in quantum materials probed by soft X-ray XANES, Appl. Phys. Rev. 8, 011408 (2021).
83. A. M. Valencia*, O. Shargaieva*, R. Schier, E. Unger, and C. Cocchi, Optical fingerprints of Polynuclear Complexes in Lead-Halide Perovskite Precursor Solutions, J. Phys. Chem. Lett. 12, 2299 (2021).
84. J. Krumland, A. M. Valencia, and C. Cocchi, Exploring organic semiconductors in solution: The effects of solvation, alkylization, and doping, Phys. Chem. Chem. Phys. 23, 4841 (2021).
85. C. Draxl and C. Cocchi, Exciting core-level spectroscopy, Int. Tables Crystallogr. I, doi.org/10.1107/S1574870720003341 (2020).
86. M. Guerrini, E. Delgado Aznar, and C. Cocchi, Electronic and Optical Properties of Protonated Triazine Derivatives, J. Phys. Chem. C, 124, 27801 (2020).
87. K. Greben, S. Kovalchuk, A. M. Valencia, J. N. Kirchhof, S. Heeg, P. Rietsch, S. Reich, C. Cocchi, S. Eigler, and K. I. Bolotin, In situ functionalization of graphene, 2D Materials 8, 015022 (2020).
88. S. Edalati-Boostan, C. Cocchi, and C. Draxl, MoTe₂ as a Natural Hyperbolic Material across the Visible and the Ultraviolet Region, Phys. Rev. Materials 4, 085202 (2020).
89. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl, Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures, Phys. Rev. Materials 4, 084001 (2020).
90. J. Krumland, A. M. Valencia, S. Pittalis, C. A. Rozzi, and C. Cocchi, Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules, J. Chem. Phys. 153, 054106 (2020).
91. M. Arvind, C. E. Tait, M. Guerrini, J. Krumland, A. M. Valencia, C. Cocchi, A. E. Mansour, N. Koch, S. Barlow, S. R. Marder, J. Behrends, D. Neher, Quantitative Analysis of Doping-Induced Polarons and Charge-Transfer Complexes of Poly(3-hexylthiophene) in Solution, J. Phys. Chem. B 124, 7694 (2020).
92. R. Schier,  A. M. Valencia, and C. Cocchi, Microscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from Ab initio Many-Body Theory, J. Phys. Chem. C 124, 14363 (2020).
93. C. Cocchi, X-ray absorption fingerprints from Cs atoms in Cs₃Sb, Physica Status Solidi (RRL) 4, 2000194 (2020).
94. M. Jacobs, J. Krumland, A. M. Valencia, Haiyuan Wang, Mariana Rossi, and C. Cocchi, Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface, Adv. Phys. X 5, 1749883 (2020).
95. A. E. Mansour, D. Lungwitz, T. Schultz, M. Arvind, A. M. Valencia, C. Cocchi, A. Opitz, D. Neher, and N. Koch, The optical signatures of molecular-doping induced polarons in poly(3-hexylthiophene-2,5-diyl): individual polymer chains versus aggregates, J. Chem. Mater. C 8, 2870 (2020).
96. A. M. Valencia, M. Guerrini, and C. Cocchi, Ab initio modelling of local interfaces in doped organic semiconductors, Phys. Chem. Chem. Phys. 22, 3527 (2020).
97. C. Cocchi, S. Mistry, M. Schmeißer, R. Amador, J. Kühn, and T, Kamps, Electronic structure and core fingerprints of caesium-based multi-alkali antimonides for ultra-bright electron sources, Scientific Reports 9, 18276 (2019).
98. C. Vorwerk, B. Aurich, C. Cocchi, and C. Draxl, Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code, Electron. Struct. 1, 037001 (2019).
99. K. W. Lau, C. Cocchi, and C. Draxl, Electronic and optical excitations of two-dimensional ZrS₂ and HfS₂ and their heterostructure, Phys. Rev. Mater. 3, 074001 (2019).
100. A. M. Valencia and C. Cocchi, Electronic and optical properties of oligothiophene-F4TCNQ charge-transfer complexes: The role of donor conjugation length, J. Phys. Chem. C 123, 9317 (2019).
101. M. Miletic, K. Palczynski, M. Jacobs, A. M. Valencia, C. Cocchi, and J. Dzubiella, Impact of Polarity on the Anisotropic Diffusion of Conjugated Organic Molecules on (10-10) Zinc Oxide Surface, J. Phys. Chem. C 123, 6549 (2019).
102. M. Guerrini, C. Cocchi, A. Calzolari, D. Varsano, and S. Corni, Interplay between Intra- and Inter-Molecular Charge Transfer in the Optical Excitations of J-aggregates J. Phys. Chem. C 123, 6831 (2019).
103. P. Beyer, D. Pham, C. Peter, N. Koch, E. Meister, W. Brütting, L. Grubert, S. Hecht, D. Nabok, C. Cocchi, C. Draxl, and A. Opitz, State of matter dependent charge transfer interactions between planar molecules for doping applications, Chem. Mater. 31, 1237 (2019).
104. O. Turkina, D. Nabok, A Gulans, C. Cocchi, and C. Draxl, Electronic and optical excitations in the pyridine/pyridine/ZnO(10-10) hybrid interface, Adv. Theory Simul. 2, 1970004 (2019).
105. C. Cocchi, T. Breuer, G. Witte, and C. Draxl, Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs, Phys. Chem. Chem. Phys.  20, 29724 (2018).
106. C. Cocchi, S. Mistry, M. Schmeißer, J. Kühn, and T, Kamps, First-principles many-body study of the electronic and optical properties of CsK₂Sb, a semiconducting material for ultra-bright electron sources, J. Phys.: Condens. Matter 31, 014002 (2018). Invited paper for the special issue “Emerging leaders”.
107. L. Pithan, D. Nabok, C. Cocchi, P. Beyer, G. Duva, J. Simbrunner, J. Rawle, C. Nicklin, P. Schäfer, C. Draxl, F. Schreiber, and S. Kowarik, Molecular structure of the sub-strate-induced thin-film phase of tetracene J. Chem. Phys. 149, 144701 (2018).
108. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl, Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride, Phys. Rev. B 97, 241114 (R) (2018).
109. C. Vorwerk, C. Hartmann, C. Cocchi, G. Sadoughi, S. N. Habisreutinger, R. Felix, R. G. Wilks, H. J. Snaith, M. Bär, and C. Draxl, Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic−Inorganic Lead Halide  Perovskites J. Phys. Chem. Lett. 9, 1852-1858 (2018).
110. C. Cocchi and C. Draxl, Understanding effects of packing density and chemical terminations on the optical properties of azobenzene-functionalized self-assembled monolayers, J. Phys.: Condens. Matter 29, 394005 (2017).
111. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl, Enhanced light-matter interaction in graphene/h-BN van der Waals heterostructures J. Phys. Chem. Lett. 8, 1464-1471 (2017).
112. C. Vorwerk, C. Cocchi, and C. Draxl, Addressing electron-hole correlation of solids: An all-electron many-body approach from first principles, Phys. Rev. B 95, 155121 (2017).
113. Q. Fu, C. Cocchi, D. Nabok, A. Gulans, and C.Draxl, Graphene-modulated photo-absorption in adsorbed azobenzene monolayers Phys. Chem. Chem. Phys. 19, 6196 (2017).
114. C. Cocchi, T. Moldt, C. Gahl, M. Weinelt, and C. Draxl, Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions, J. Chem. Phys. 145, 234701 (2016).
115. C. Cocchi, H. Zschiesche, D. Nabok, A. Mogilatenko, M. Albrecht, Z. Galazka, H. Kirmse, C. Draxl, and C. Koch, Atomic signatures of local environment from core-level spectroscopy in β-Ga₂O₃ Phys. Rev. B 94, 075147 (2016).
116. B. Klett, C. Cocchi, L. Pithan, S. Kowarik, and C. Draxl,  Polymorphism in alpha-sexithiophene crystals: Relative stability and transition path, Phys. Chem. Chem. Phys. 18, 14603 (2016).
117. C. Vorwerk, C. Cocchi, and C. Draxl, LayerOptics: Microscopic modelling of optical coefficients in layered materials Comp. Phys. Comm. 201, 119 (2016).
118. C. Cocchi and C. Draxl, Optical spectra from molecules to crystals: Insight from many-body perturbation theory, Phys. Rev. B 92, 205126 (2015).
119. C. Cocchi and C. Draxl, Bound excitons and many-body effects in X-ray absorption spectra of azobenzene-functionalized self-assembled monolayers, Phys. Rev. B 92, 205105 (2015).
120. L. Pithan, C. Cocchi, H. Zschiesche, C. Weber, A. Zykov, S. Bommel, S. J. Leake, P. Schäfer, C. Draxl, and S. Kowarik, Light controls polymorphism in thin films of sexithiophene, Cryst. Growth Des. 15, 1319  (2015).
121. M. De Corato, C. Cocchi, D. Prezzi, M. J. Caldas, E. Molinari, and A. Ruini, Optical Properties of Bilayer Graphene Nanoflakes, J. Phys. Chem. C 118, 23219 (2014).
122. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Anisotropy and Size Effects on the Optical Spectra of Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. A 118, 6507 (2014).
123. C. Cocchi, D. Prezzi, A. Ruini, E. Molinari, and C. A. Rozzi,  Ab Initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine, Phys. Rev. Lett. 112, 198303 (2014).
124. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, A. Fasolino, and E. Molinari, Concavity Effects on the Optical Properties of Aromatic Hydrocarbons, J. Phys. Chem. C 117, 12909  (2013).
125. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions, J. Phys. Chem. C 116, 17328 (2012).
126. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Optical Excitations and Field Enhancement in Short Graphene Nanoribbons, J. Phys. Chem. Lett. 3, 924  (2012).
127. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Optical Properties and Charge Transfer Excitations in Edge Functionalized All-Graphene Nanojunctions, J. Phys. Chem. Lett. 2, 1315 (2011).
128. C. Cocchi, A. Ruini, D. Prezzi, M. J. Caldas, and E. Molinari, Designing All-Graphene Nanojunctions by Covalent Functionalization, J. Phys. Chem. C 115, 2969 (2011).
129. C. Cocchi, D. Prezzi, A. Calzolari, and E. Molinari, Spin-Transport Selectivity upon Co Adsorption on Antiferromagnetic Graphene Nanoribbons, J. Chem. Phys. 133, 124703 (2010).