Publikationen

Kontakt

Prof. Dr. Caterina Cocchi

Publikationen

List of Publications of the EST Group

  1. 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, submitted (2022); arXiv:2204.01576.
  2. D. Duarte-Ruiz and C. CocchiFirst-principles core spectroscopy of LiCoO2 and CoO2, submitted (2022).
  3. J. Krumland, M. Jacobs, and C. Cocchi, Ab initio simulation of laser-induced electronic and vibrational coherence, submitted (2021); arXiv 2112.11083.
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. 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).
  11. J. Krumland and C. Cocchi, Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules, Electronic Structure 3, 044003 (2021).
  12. 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).
  13. 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).
  14. L. Schmidt-Mende, et al.C. Cocchi, et al., Roadmap on Organic-inorganic hybrid perovskite semiconductors and devices, APL Materials, 9, 109202 (2021). 
  15. G. Procida, R. Schier, A. M. Valencia, and C. CocchiFirst-principles analysis of the optical properties of lead halide perovskite solution precursors, Phys. Chem. Chem. Phys. 23, 21087 (2021)
  16. M. GuerriniA. M. Valencia, and C. CocchiLong-Range Order Enhances Charge Transfer in Donor/Acceptor Co-Crystals, J. Phys. Chem. C., 125, 20821 (2021).
  17. K. Conley, C. Cocchi, T. Ala-Nissila, Formation of Near-IR Excitons in Low Dimensional CuSbS2, J. Phys. Chem. C., 125, 21087-21092 (2021).
  18. C. Cocchi and H.-D. Saßnick, Ab initio quantum-mechanical predictions of semiconducting photocathode materials, Micromachines 12, 1002 (2021).
  19. R. Schier, A. Conesa Rodriguez, A. M. Valencia, and C. CocchiFormation of lead halide perovskite precursors in solution: Insight from electronic-structure theory, Phys. Stat. Solidi B, in press (2021).
  20. 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).
  21. 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). 
  22. J. Krumland, G. Gil, S. Corni, and C. CocchiLayerPCM: An implicit scheme for dielectric screening from layered substrates, J. Chem. Phys. 154, 224114 (2021).
  23. 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).
  24. 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).
  25. 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).
  26. 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).
  27. 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).
  28. 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).
  29. C. Draxl and C. CocchiExciting core-level spectroscopyInt. Tables Crystallogr. I, doi.org/10.1107/S1574870720003341 (2020).
  30. M. Guerrini, E. Delgado Aznar, and C. Cocchi, Electronic and Optical Properties of Protonated Triazine Derivatives, J. Phys. Chem. C, 124, 27801 (2020).
  31. 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).
  32. 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).
  33. 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).
  34. 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).
  35. 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).
  36. R. SchierA. M. Valencia, and C. CocchiMicroscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from Ab initio Many-Body Theory, J. Phys. Chem. C 124, 14363 (2020).
  37. C. CocchiX-ray absorption fingerprints from Cs atoms in Cs3Sb, Physica Status Solidi (RRL) 4, 2000194 (2020).
  38. M. Jacobs, J. Krumland, A. M. Valencia, Haiyuan Wang, Mariana Rossi, and C. CocchiUltrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface, Adv. Phys. X 5, 1749883 (2020).
  39. 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).
  40. A. M. Valencia, M. Guerrini, and C. CocchiAb initio modelling of local interfaces in doped organic semiconductors, Phys. Chem. Chem. Phys. 22, 3527 (2020).
  41. 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).
  42. 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).
  43. 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).
  44. A. M. Valencia and C. CocchiElectronic and optical properties of oligothiophene-F4TCNQ charge-transfer complexes: The role of donor conjugation length, J. Phys. Chem. C 129, 9317 (2019).
  45. 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 SurfaceJ. Phys. Chem. C 123, 6549 (2019).
  46. M. GuerriniC. 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).
  47. 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).
  48. O. Turkina, D. Nabok, A Gulans, C. Cocchi, and C. Draxl, Electronic and optical excitations in the pyridine/pyridine/ZnO(10-10) hybrid interfaceAdv. Theory Simul. 2, 1970004 (2019). 
  49. C. Cocchi, T. Breuer, G. Witte, and C. Draxl, Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphsPhys. Chem. Chem. Phys.  20, 29724 (2018).
  50. 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 sourcesJ. Phys.: Condens. Matter 31, 014002 (2018). Invited paper for the special issue “Emerging leaders”.
  51. 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).
  52. A. Hertrich, C. Cocchi, P. Pavone, and C. Draxl, Fingerprints of stacking order in graphene layers from ab initio second-order Raman spectraarXiv:1806.06026 (2018).
  53. 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 nitridePhys. Rev. B 97, 241114 (R) (2018).
  54. 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).
  55. C. Cocchi and C. Draxl, Understanding effects of packing density and chemical terminations on the optical properties of azobenzene-functionalized self-assembled monolayersJ. Phys.: Condens. Matter 29, 394005 (2017).
  56. 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).
  57. 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).
  58. 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).
  59. C. Cocchi, T. Moldt, C. Gahl, M. Weinelt, and C. Draxl, Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactionsJ. Chem. Phys. 145, 234701 (2016).
  60. 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).
  61. B. Klett, C. Cocchi, L. Pithan, S. Kowarik, and C. Draxl,  Polymorphism in alpha-sexithiophene crystals: Relative stability and transition pathPhys. Chem. Chem. Phys. 18, 14603 (2016).
  62. C. Vorwerk, C. Cocchi, and C. Draxl, LayerOptics: Microscopic modelling of optical coefficients in layered materials Comp. Phys. Comm. 201, 119 (2016).
  63. C. Cocchi and C. Draxl, Optical spectra from molecules to crystals: Insight from many-body perturbation theoryPhys. Rev. B 92, 205126 (2015).
  64. C. Cocchi and C. Draxl, Bound excitons and many-body effects in X-ray absorption spectra of azobenzene-functionalized self-assembled monolayersPhys. Rev. B 92, 205105 (2015). 
  65. 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).
  66. M. De Corato, C. Cocchi, D. Prezzi, M. J. Caldas, E. Molinari, and A. Ruini, Optical Properties of Bilayer Graphene NanoflakesJ. Phys. Chem. C 118, 23219 (2014).
  67. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Anisotropy and Size Effects on the Optical Spectra of Polycyclic Aromatic HydrocarbonsJ. Phys. Chem. A 118, 6507 (2014).
  68. 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).
  69. 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).
  70. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural DistortionsJ. Phys. Chem. C 116, 17328 (2012).
  71. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Optical Excitations and Field Enhancement in Short Graphene NanoribbonsJ. Phys. Chem. Lett. 3, 924  (2012).
  72. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Optical Properties and Charge Transfer Excitations in Edge Functionalized All-Graphene NanojunctionsJ. Phys. Chem. Lett. 2, 1315 (2011).
  73. C. Cocchi, A. Ruini, D. Prezzi, M. J. Caldas, and E. Molinari, Designing All-Graphene Nanojunctions by Covalent FunctionalizationJ. Phys. Chem. C 115, 2969 (2011).
  74. 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).
(Stand: 11.05.2022)