Publications

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Explore our comprehensive list of peer-reviewed publications. We are committed to Open Access principles and archive pre-prints on arXiv. If you encounter any access restrictions on a paper, don't hesitate to contact us for assistance.

2025
M. Driouech, M. Guerrini, and C. Cocchi, Excited State Absorption Drives Low-Energy Optical Limiting in OligothiophenesExternal link, J. Phys. Chem. Lett 16, 11867 (2025).

S. Velja, A. Steinhoff, J. Krumland, C. Gies, and C. Cocchi, Electronic localization and optical activity of strain-engineered transition-metal dichalcogenide nanobubblesExternal link, submitted (2025); arXiv:2507.21581.

J. Räder, C. Cocchi, and M. Guerrini, Laser-driven charge-transfer dynamics in the quaterthiophene-fullerene donor/acceptor interfaceExternal link, ChemPhotoChem, in press (2025), DOI: 10.1002/cptc.202500116.

C. Xu, R. Schier, and C. Cocchi, Ab initio X-ray Near-Edge Spectroscopy of Sodium-Based Multi-Alkali AntimonidesExternal link, PCCP 27, 19071 (2025).

J. Edzards, J. Santana Andreo, H.-D. Saßnick, and C. Cocchi, Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its DerivativesExternal link, J. Chem. Theory Comput. 21, 7062 (2025).

H. Bellersen, M. Guerrini, and C. Cocchi, Ultrafast Photoexcitation of Semiconducting Photocathode MaterialsExternal link, Phys. Rev. B 112, 024314 (2025).

S. Kumar, C. Cocchi, and T. Steenbock, Surface Defects and Symmetry Breaking Impact on the Photoluminescence of InP Quantum DotsExternal link, Nano Lett. 25, 10588 (2025).

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 spectroscopyExternal link, J. Phys. Chem. Lett. 16, 6328 (2025).

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 HeterostructuresExternal link, ACS Nano 19, 19027 (2025).

R. Schier and C. Cocchi, Electronic and optical excitations of K-Sb and Na-Sb crystalsExternal link, Phys. Rev. Materials 9, 053804 (2025).

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 StorageExternal link, J. Phys. Chem. C 129, 7659 (2025).

H.-D. Saßnick and C. Cocchi, Crystal structure prediction of Cs-Te with supervised machine learningExternal link, Adv. Theory Simul. 8, 2401344 (2025).

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 acceptorsExternal link, Mater. Horizon 12, 2656 (2025).

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 OxideExternal link, Sci. Rep. 15, 5816 (2025).

C. Xu, R. Schier, and C. Cocchi, Electronic and optical properties of computationally predicted Na-K-Sb crystalsExternal link, Electron. Struct. 7, 015001 (2025).

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 batteriesExternal link, J. Energy Storage 109, 115149 (2025).

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 lightExternal link, Adv. Mater. Interfaces 12, 2400534 (2025).

M. S. Ramzan and C. Cocchi, Strain-engineered level-alignment in MoTe2/WSe2 heterobilayerExternal link, Phys. Status Solidi – RRL 19, 2400276 (2025).

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 studyExternal link, Int. J. Hydrogen Energy 98, 448 (2025).
2024
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 studyExternal link, ACS Omega 10, 1562 (2024).

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 FilmsExternal link, J. Phys. Chem. Lett. 15, 11170 (2024).

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 heterostructuresExternal link, npj 2D Mater. Appl. 8, 68 (2024).

M. Driouech, C. Cocchi, and M. S. Ramzan, Air stability of monolayer WSi2N4 in dark and bright conditionsExternal link, Sci. Rep. 14, 23254 (2024).

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 CrystalsExternal link, ACS Appl. Electron. Mater. 6, 7095 (2024).

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 calculationsExternal link, Adv. Theory Simul. 7, 2400680 (2024).

M. Cabrera, M. Guerrini, H. Pinto, and C. Cocchi, Ultrafast Charge Carrier Dynamics of Methylammonium Lead Iodide from First PrinciplesExternal link, Electron. Struct. 6, 037001 (2024).

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 alignmentExternal link, ACS Omega 9, 30717 (2024).

F. Schütt, A. M. Valencia, and C. Cocchi, First-Principle Characterization of Structural, Electronic, and Optical Properties of Tin-Halide MonomersExternal link, ChemPhysChem 25, e202300983 (2024).

J. Santana Andreo, H.-D. Saßnick, and C. Cocchi, Thermodynamic stability and vibrational properties of multi-alkali antimonidesExternal link, J. Phys. Mater. 7, 035004 (2024).

J. Krumland and C. Cocchi, Ab Initio Modelling of Mixed-Dimensional Heterostructures: A Path ForwardExternal link, J. Phys. Chem. Lett. 15, 5350 (2024).

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 FunctionalizationExternal link, J. Chem. Phys. 160, 184706 (2024).

M. Jacobs, K. Fidanyan, M. Rossi, and C. Cocchi, Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interfaceExternal link, Electron. Struct. 6, 025006 (2024).

S. Velja, J. Krumland, and C. Cocchi, Electronic properties of MoSe2 nanowrinklesExternal link, Nanoscale 16, 7134 (2024).

H.-D. Saßnick and C. Cocchi, Automated analysis of surface facets: The example of cesium tellurideExternal link, npj Comput. Mater. 10, 28 (2024).

K. Lion, C. Cocchi, and C. Draxl, X-ray absorption spectroscopy of oligothiophene crystals from many-body perturbation theoryExternal link, Phys. Rev. Mater. 8, 024603 (2024).

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 FrameworksExternal link, Inorg. Chem. 63, 2098 (2024).

M. S. Ramzan, T. Woźniak, A. Kuc, and C. Cocchi, Composition-dependent absorption of radiation in semiconducting MSi2Z4 MonolayersExternal link, Phys. Status Solidi B 261, 2300570 (2023).

J. Krumland, S. Velja, and C. Cocchi, Quantum Dots in Transition Metal Dichalcogenides Induced by Atomic-Scale DeformationsExternal link, ACS Photon. 11, 586 (2024).

J. Krumland, M. Guerrini, A. De Sio, C. Lienau, and C. Cocchi, Two-dimensional electronic spectroscopy from first principlesExternal link, Appl. Phys. Rev. 11, 011305 (2024).

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 interfaceExternal link, Phys. Status Solidi A 221, 2300346 (2024).

C. Draxl and C. Cocchi, Exciting core-level spectroscopy, Int. Tables Crystallogr. I, 739-743 (2024).

J. Krumland and C. Cocchi, Electronic structure of low-dimensional inorganic/organic interfaces: Hybrid density functional theory, G0W0, and electrostatic modelsExternal link, Phys. Status Solidi A 221, 2300089 (2024).
2023
F. Schütt, A. M. Valencia, and C. Cocchi, Electronic Structure and Optical Properties of Tin Iodide Solution ComplexesExternal link, J. Phys. Chem. A 127, 4463 (2023).

J. P. Guerrero-Felipe, A. M. Valencia, and C. Cocchi, Magnification of Plasmon Resonances in Monolayer MoS2 via Conjugated Molecular AdsorbatesExternal link, J. Phys. Chem. C 127, 23926 (2023).

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 FrameworksExternal link, J. Phys. Chem. C 127, 21456 (2023).

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 StorageExternal link, J. Phys. Chem. C 127, 20582 (2023).

M. S. Ramzan and C. Cocchi, Strained MoTe2 Monolayer as a Photon Absorber in the Telecom RangeExternal link, Nanomaterials 13, 2740 (2023).

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 acidExternal link, Theo. Chem. Acc. 142, 110 (2023).

M. Jacobs, J. Krumland, A. M. Valencia, and C. Cocchi, Pulse-Induced Dynamics of a Charge-Transfer Complex from First PrinciplesExternal link, J. Phys. Chem. A 127, 8794 (2023).

B. Ambos, M. S. Ramzan, C. Cocchi, and N. Nilius, Growth of Dichalcogenide Layers on TiO2(110) – MoSe2 or TiSe2External link, Phys. Status Solidi A 220, 2300365 (2023).

M. Valencia, D. Bischof, S. Anhäuser, M. Zeplichal, A. Terfort, G. Witte, and C. Cocchi, Excitons in organic materials: Revisiting old concepts with new insightsExternal link, Electron. Struct. 5, 033003 (2023).

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 nitrideExternal link, Chem. Sci. 14, 6269-6277 (2023).

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 PolymorphsExternal link, Inorg. Chem. 62, 4238 (2023).

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 PerovskitesExternal link, Nat. Commun. 14, 1047 (2023).

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-(Al0.2Ga0.8)2O3 thin filmExternal link, ACS Appl. Mater. Interfaces 15, 8601 (2023).
2022
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 perspectiveExternal link, J. Phys.: Materials 6, 012001 (2022).

R. Schier, H.-D. Saßnick and C. Cocchi, Stability and electronic properties of CsK2Sb surface facetsExternal link, Phys. Rev. Mater., 6, 125001 (2022).

J. Krumland, M. Jacobs, and C. Cocchi, Ab initio simulation of laser-induced electronic and vibrational coherenceExternal link, Phys. Rev. B 106, 144304 (2022).

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 MonolayersExternal link, Phys. Chem. Chem. Phys. 24, 16671 (2022).

D. Duarte-Ruiz and C. Cocchi, First-principles core spectroscopy of LiCoO2 and CoO2External link, J. Phys. Chem. C 126, 10949 (2022).

B. Rezania, A. M. Valencia, J. D. Cojal Gonzalez, N. Severin, C. Cocchi, and J. Rabe, Interfacial electric fields acting on molecules at solid interfacesExternal link, J. Phys. Chem. C, 126, 6028 (2022).

M. Jacobs, J. Krumland, and C. Cocchi, Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent NanojunctionExternal link, ACS Appl. Nano Mater. 5, 5187 (2022).

H.-D. Saßnick and C. Cocchi, Exploring cesium–tellurium phase space via high-throughput calculations beyond semi-local density-functional theoryExternal link, J. Chem. Phys. 156, 104108 (2022).

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 SystemsExternal link, J. Phys. Chem C 126, 4188 (2022).

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 bipolaronsExternal link, Phys. Chem. Chem. Phys. 24, 3109 (2022).

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‐AnwendungenExternal link, Angew. Chem. 134, e202111749 (2022).

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 applicationExternal link, Angew. Chem. Int. Ed. 61, e202111749 (2022).
2021
J. Krumland and C. Cocchi, Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated moleculesExternal link, Electron. Struct. 3, 044003 (2021).

K. Herperger, J. Krumland, and C. Cocchi, Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and its CationExternal link, J. Phys. Chem. A 125, 9619-9631 (2021).

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 ModellingExternal link, J. Phys. Chem. Lett. 12, 9899 (2021).

M. Guerrini, A. M. Valencia, and C. Cocchi, Long-range order promotes charge-transfer excitations in donor/acceptor co-crystalsExternal link, J. Phys. Chem. C 125, 20821 (2021).

G. Procida, R. Schier, A. M. Valencia, and C. Cocchi, First-principles analysis of the optical properties of lead halide perovskite solution precursorsExternal link, Phys. Chem. Chem. Phys. 23, 21087 (2021).

K. Conley, C. Cocchi, T. Ala-Nissila, Formation of Near-IR Excitons in Low Dimensional CuSbS2External link, J. Phys. Chem. C 125, 21087 (2021).

L. Schmidt-Mende, …, C. Cocchi, et al., Roadmap on Organic-inorganic hybrid perovskite semiconductors and devicesExternal link, APL Mater. 9, 109202 (2021).

C. Cocchi and H.-D. Saßnick, Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode MaterialsExternal link, Micromachines 12, 1002 (2021).

R. Schier, A. Conesa Rodriguez, A. M. Valencia, and C. Cocchi, Formation of lead halide perovskite precursors in solution: Insight from electronic-structure theoryExternal link, Phys. Status Solidi B 258, 2100359 (2021).

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 PentaceneExternal link, J. Phys. Chem. Lett. 12, 7453 (2021).

R. Amador, H.-D. Saßnick, and C. Cocchi, Electronic structure and optical properties of Na2KSb and NaK2Sb from first-principles many-body theoryExternal link, J. Phys.: Condens. Matter 33, 365502 (2021).

J. Krumland, G. Gil, S. Corni, and C. Cocchi, LayerPCM: An implicit scheme for dielectric screening from layered substratesExternal link, J. Chem. Phys. 154, 224114 (2021).

Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C. A. Rozzi, Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approachExternal link, Phys. Chem. Chem. Phys. 23, 10059 (2021).

H.-D. Saßnick and C. Cocchi, Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionalsExternal link, Electron. Struct. 3, 027001 (2021).

C. P. 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 acceptorsExternal link, J. Phys. Chem. C 125, 6313 (2021).

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 XANESExternal link, Appl. Phys. Rev. 8, 011408 (2021).

M. Valencia, O. Shargaieva, R. Schier, E. Unger, and C. Cocchi, Optical Fingerprints of Polynuclear Complexes in Lead Halide Perovskite Precursor SolutionsExternal link, J. Phys. Chem. Lett. 12, 2299 (2021).

J. Krumland, A.M. Valencia, and C. Cocchi, Exploring organic semiconductors in solution: The effects of solvation, alkylization, and dopingExternal link, Phys. Chem. Chem. Phys. 23, 4841 (2021).
2020
M. Guerrini, E. Delgado Aznar, and C. Cocchi, Electronic and Optical Properties of Protonated Triazine DerivativesExternal link, J. Phys. Chem. C 124, 27801 (2020).

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 grapheneExternal link, 2D Mater. 8, 015022 (2020).

S. Edalati-Boostan, C. Cocchi, and C. Draxl, MoTe2 as a Natural Hyperbolic Material across the Visible and the Ultraviolet RegionExternal link, Phys. Rev. Mater. 4, 085202 (2020).

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 heterostructuresExternal link, Phys. Rev. Mater. 4, 084001 (2020).

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 moleculesExternal link, J. Chem. Phys. 153, 054106 (2020).

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, and D. Neher, Quantitative Analysis of Doping-Induced Polarons and Charge-Transfer Complexes of Poly(3-hexylthiophene) in SolutionExternal link, J. Phys. Chem. B 124, 7694 (2020).

R. Schier, A. M. Valencia, and C. Cocchi, Microscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from Ab initio Many-Body TheoryExternal link, J. Phys. Chem. C 124, 14363 (2020).

C. Cocchi, X-ray absorption fingerprints from Cs atoms in Cs3SbExternal link, Phys. Stat. Sol. – RRL 4, 2000194 (2020).

M. Jacobs, J. Krumland, A. M. Valencia, H. Wang, M. Rossi, and C. Cocchi, Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interfaceExternal link, Adv. Phys. X 5, 1749883 (2020).

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 aggregatesExternal link, J. Chem. Mater. C 8, 2870 (2020).

M. Valencia, M. Guerrini, and C. Cocchi, Ab initio modelling of local interfaces in doped organic semiconductorsExternal link, Phys. Chem. Chem. Phys. 22, 3527 (2020).
2017-2019
Cocchi, S. Mistry, M. Schmeißer, R. Amador, J. Kühn, and T. Kamps, Electronic structure and core electron fingerprints of caesium-based multi-alkali antimonides for ultra-bright electron sources, Sci. Rep. 9, 18276 (2019).

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).

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).

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).

M. Miletic, K. Palczynski, M. R. Jacobs, A. M. Valencia, C. Cocchi, and J. Dzubiella, Impact of Polarity on Transport of Conjugated Organic Molecules on the Inorganic (10-10) Zinc Oxide Surface, J. Phys. Chem. C 123, 6549 (2019).

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).

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).

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, 1800108 (2019).

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 (2019).

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).

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 substrate-induced thin-film phase of tetracene, J. Chem. Phys. 149, 144701 (2018).

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 (R) 97, 241114 (2018).

C. Vorwerk, C. Hartmann, C. Cocchi, G. Sadoughi, S. Habisreutinger, R. Felix, R. 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 (2018).

C. Cocchi and C. Draxl, Understanding the effects of packing density and chemical terminations on the optical properties of azobenzene-functionalized self-assembled monolayers, J. Phys.: Condens. Matter. 29, 394005 (2017).

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 (2017).

C. Vorwerk, C. Cocchi, and C. Draxl, Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles, Phys. Rev. B 95, 155121 (2017).

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).
2010-2016
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).

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 spectroscopy in β-Ga2O3, Phys. Rev. B 94, 075147 (2016).

B. Klett, C. Cocchi, L. Pithan, S. Kowarik, and C. Draxl, Polymorphism in α-sexithiophene crystals: relative stability and transition path, Phys. Chem. Chem. Phys. 18, 14603 (2016).

C. Vorwerk, C. Cocchi, and C. Draxl, LayerOptics: Microscopic modeling of optical coefficients in layered materials, Comp. Phys. Comm. 201, 119 (2016).

C. Cocchi and C. Draxl, Optical spectra from molecules to crystals: Insight from many-body perturbation theory, Phys. Rev. B 92, 205126 (2015).

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).

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 – 1324 (2015).

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 – 23225 (2014).

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 – 6513 (2014).

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).

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 – 12915 (2013).

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).

C. Cocchi, D. Prezzi, A. Ruini, E. Benassi, M. J. Caldas, S. Corni and E. Molinari, Optical excitations and field enhancement in short graphene nanoribbons, J. Phys. Chem. Lett. 3, 924–929 (2012).

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, 1315-1319 (2011).

C. Cocchi, A. Ruini, D. Prezzi, M. J. Caldas and E. Molinari, Designing all-graphene nanojunctions by covalent functionalization, J. Phys. Chem. C 115, 2969-2973 (2011).

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).