Publications

    The accepted versions of the publications are available on HAL.

    Recent preprints

    • J. G. De Abrantes, J. M. Toldo, M. Barbatti, M. Sacchi, The Hidden Routes of DNA Photostability: Charge and Proton Transfer in Excited Cytosine-Guanine Tetramers, ChemRxiv 2026 (2026). 10.26434/chemrxiv.10001824/v1
    • D. Zankov, P. Polishchuk, M. Sobieraj, M. Barbatti, milearn: A Python Package for Multi-Instance Machine Learning, arXiv [cs.LG] (2025). http://arxiv.org/abs/2512.01287

    Papers

    1. B. C. Garain, M. Pinheiro Jr., M. d. O. Bispo, M. Barbatti, Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches, Chem. – Eur. J. e03299 (2026). DOI: 10.1002/chem.202503299 | accepted version

    2. M. T. Hafeez, R. S. Mattos, L. Ibele, M. Barbatti, Ultrafast Dynamics and Excited-State Trapping in [3.3]Paracyclophane, Phys. Chem. Chem. Phys. (2026). DOI: 10.1039/D5CP04083C | accepted version

    3. E. G. F. de Miranda, R. Souza Mattos, S. Mukherjee, J. M. Toldo, C. H. Choi, M. T. do N. Varella, M. Barbatti, Surface Hopping with Fully Correlated Methods, J. Chem. Theory Comput. (2025). DOI: 10.1021/acs.jctc.5c01529 | accepted version

    4. A. A. Tomaz, R. S. Mattos, M. Barbatti, The quantum measurement problem: a review of recent trends, Philos. Mag. (2025). DOI: 10.1080/14786435.2025.2601922 | accepted version

    5. A. A. Tomaz, R. S. Mattos, S. Mukherjee, M. Barbatti, Ehrenfest Dynamics with Spontaneous Localization, J. Chem. Phys. 163, 214114 (2025). DOI: 10.1063/5.0297596 | accepted version

    6. M. de Oliveira Bispo, R. Souza Mattos, M. Pinheiro Jr, B. C. Garain, P. O. Dral, M. Barbatti, MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics, J. Chem. Theory Comput. 21, 11390 (2025). DOI: 10.1021/acs.jctc.5c01454 | accepted version

    7. J. Martinka, L. Zhang, Y.-F. Hou, M. Martyka, J. Pittner, M. Barbatti, P. O. Dral, A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors, J. Phys. Chem. Lett. 16, 11732 (2025). DOI: 10.1021/acs.jpclett.5c02810 | accepted version

    8. J.-R. Vogt, M. Schulz, R. Souza Mattos, M. Barbatti, M. Persico, G. Granucci, J. Hutter, A. Hehn, A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems, J. Chem. Theory Comput. 21, 10474 (2025). DOI: 10.1021/acs.jctc.5c01082 | accepted version

    9. N. Sülzner, R. S. Mattos, M. Barbatti, Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO, J. Phys. Chem. Lett. 16, 9124 (2025). DOI: 10.1021/acs.jpclett.5c02202 | accepted version

    10. L. L. E. Cigrang, B. F. E. Curchod, R. A. Ingle, A. Kelly, J. R. Mannouch, D. Accomasso, A. Alijah, M. Barbatti, W. Chebbi, N. Došlić, E. C. Eklund, S. Fernandez-Alberti, A. Freibert, L. González, G. Granucci, F. J. Hernández, J. Hernández-Rodríguez, A. Jain, J. Janoš, I. Kassal, A. Kirrander, Z. Lan, H. R. Larsson, D. Lauvergnat, B. Le Dé, Y. Lee, N. T. Maitra, S. K. Min, D. Peláez, D. Picconi, Z. Qiu, U. Raucci, P. Robertson, E. Sangiogo Gil, M. Sapunar, P. Schürger, P. Sinnott, S. Tretiak, A. Tikku, P. Vindel-Zandbergen, G. A. Worth, F. Agostini, S. Gómez, L. M. Ibele, A. Prlj, Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics, J. Phys. Chem. A 129, 7023 (2025). DOI: 10.1021/acs.jpca.5c02171 | accepted version

    11. F. Plasser, H. Lischka, R. Shepard, P. G. Szalay, R. M. Pitzer, R. L. R. Alves, A. J. A. Aquino, J. Autschbach, M. Barbatti, J. R. Carvalho, J. C. V. Chagas, L. González, A. Hansen, B. Jayee, M. Kertesz, F. B. C. Machado, S. Matsika, S. A. do Monte, S. Mukherjee, D. Nachtigallová, R. Nieman, V. P. Oliveira, M. Oppel, C. A. Parish, J. Pittner, L. G. F. dos Santos, A. Scrinzi, M. K. Sit, R. F. K. Spada, M. Thodika, D. C. A. Valente, Á. Vázquez-Mayagoitia, E. Ventura, J. Westermayr, A. Zaichenko, Z. Zhang, COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics, J. Phys. Chem. A 129, 6482 (2025). DOI: 10.1021/acs.jpca.5c02047 | accepted version

    12. M. Yoshinaga, J. M. Toldo, W. R. Rocha, M. Barbatti, Photophysics of Resveratrol Derivatives for Singlet Oxygen Formation, Phys. Chem. Chem. Phys. 27, 12560 (2025). DOI: 10.1039/D5CP00840A | accepted version

    13. M. Barbatti, When theory came first: a review of theoretical chemical predictions ahead of experiments, Pure Appl. Chem. 97, 1115 (2025). DOI: 10.1515/pac-2025-0455 | accepted version

    14. M. Martyka, L. Zhang, F. Ge, Y.-F. Hou, J. Jankowska, M. Barbatti, P. O. Dral, Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning, npj Comput. Mater. 11, 132 (2025). DOI: 10.1038/s41524-025-01636-z | accepted version

    15. J. M. Woolley, N. D. N. Rodrigues, J. M. Toldo, B. Rioux, C. Groves, X. Schrama, J. Alarcan, T. T. Abiola, M. M. Mention, M. T. do Casal, S. E. Greenough, M. Borja, W. J. Buma, M. N. R. Ashfold, A. Braeuning, T. Munnik, K. A. Franklin, F. Allais, M. Barbatti, V. G. Stavros, Molecular heaters: a green route to boosting crop yields?, Phys. Chem. Chem. Phys. 27, 7375 (2025). DOI: 10.1039/D4CP04803B | accepted version

    16. R. S. Mattos, S. Mukherjee, M. Barbatti, Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics, J. Chem. Theory Comp. 21, 2189 (2025). DOI: 10.1021/acs.jctc.4c01697 | accepted version

    17. M. Pinheiro, Jr., M. O. Bispo, R. S. Mattos, M. Telles do Casal, B. C. Garain, J. M. Toldo, S. Mukherjee, M. Barbatti, ULaMDyn: Enhancing Excited-State Dynamics Analysis Through Streamlined Unsupervised Learning, Digit. Discov. 4, 666 (2025). DOI: 10.1039/D4DD00374H | accepted version

    18. A. Al-Jaaidi, J. M. Toldo, M. Barbatti, Ultrafast Dynamics of Diketopyrrolopyrrole Dimers, J. Comput. Chem. 46, e27547 (2025). DOI: 10.1002/jcc.27547 | accepted version

    19. I. Romanov, Y. Boeije, J. M. Toldo, M. T. Do Casal, M. Barbatti, W. J. Buma, Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams, J. Phys. Chem. A 129, 36 (2025). DOI: 10.1021/acs.jpca.4c05792 | accepted version

    20. S. Mukherjee, Y. Lassmann, R. S. Mattos, B. Demoulin, B. F. E. Curchod, M. Barbatti, Assessing Nonadiabatic Dynamics Methods in Long Timescales, J. Chem. Theory Comput. 21, 29 (2025). DOI: 10.1021/acs.jctc.4c01349 | accepted version

    21. M. de O. Bispo, M. Barbatti, Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication, J. Phys. Chem. Letters 15, 11891 (2024). DOI: 10.1021/acs.jpclett.4c02860 | accepted version

    22. G. Parolin, B. C. Garain, S. Mukherjee, G. Granucci, S. Corni, M. Barbatti, Conformational Dynamics of the Pyrene Excimer, Phys. Chem. Chem. Phys. 26, 29351 (2024). DOI: 10.1039/D4CP03947E | accepted version

    23. J. Martinka, M. Pederzoli, M. Barbatti, P. O. Dral, J. Pittner, A simple approach to rotationally invariant machine learning of a vector quantity, J. Chem. Phys. 161, 174104 (2024). DOI: 10.1063/5.0230176 | accepted version

    24. R. Souza Mattos, S. Mukherjee, M. Barbatti, Quantum Dynamics from Classical Trajectories, J. Chem. Theory Comp. 20, 7728 (2024). DOI: 10.1021/acs.jctc.4c00783 | accepted version

    25. M. Yoshinaga, J. M. Toldo, W. R. Rocha, M. Barbatti, Photoisomerization Pathways of trans-Resveratrol, Phys. Chem. Chem. Phys. 26, 24179 (2024). DOI: 10.1039/D4CP02373K | accepted version

    26. A. Tomaz, R. Souza Mattos, M. Barbatti, Gravitationally-induced Wave Function Collapse Time for Molecules, Phys. Chem. Chem. Phys. 26, 20785 (2024). DOI: 10.1039/D4CP02364A | accepted version

    27. L. Zhang, S. V. Pios, M. Martyka, F. Ge, Y.-F. Hou, Y. Chen, L. Chen, J. Jankowska, M. Barbatti, P. O. Dral, MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods, J. Chem. Theory Comput. 20, 5043 (2024). DOI: 10.1021/acs.jctc.4c00468 | accepted version

    28. S. Liu, Y. Lee, L. Chen, J. Deng, T. Ma, M. Barbatti, S. Bai, Unexpected Longer T1 Lifetime of 6-Sulfur Guanine than 6-Selenium Guanine: Solvent Effect from Hydrogen Bond to Brake the Triplet Decay, Phys. Chem. Chem. Phys. 26, 13965 (2024). DOI: 10.1039/d4cp00875h | accepted version

    29. S. Mukherjee, R. S. Mattos, J. M. Toldo, H. Lischka, M. Barbatti, Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods, J. Chem. Phys. 160, 154306 (2024). DOI: 10.1063/5.0203636 | accepted version

    30. P. O. Dral, F. Ge, Y.-F. Hou, P. Zheng, Y. Chen, M. Barbatti, O. Isayev, C. Wang, B.-X. Xue, M. Pinheiro Jr, Y. Su, Y. Dai, Y. Chen, L. Zhang, S. Zhang, A. Ullah, Q. Zhang, Y. Ou, MLatom 3: A platform for machine learning-enhanced computational chemistry simulations and workflows, J. Chem. Theory Comput. 20, 1193 (2024). DOI: 10.1021/acs.jctc.3c01203 | accepted version

    31. J. M. Toldo, R. S. Mattos, M. Pinheiro, Jr., S. Mukherjee, M. Barbatti, Recommendations for Velocity Adjustment in Surface Hopping, J. Chem. Theory Comput. 20, 614 (2024). DOI: 10.1021/acs.jctc.3c01159 | accepted version

    32. B. N. Cabral Tenorio, J. Pedersen, M. Barbatti, P. Decleva, S. Coriani, Auger–Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics, J. Phys. Chem. A 128, 107 (2023). DOI: 10.1021/acs.jpca.3c06386 | accepted version

    33. R. Mansour, J. M. Toldo, S. Mukherjee, M. Pinheiro Jr, M. Barbatti, Temperature effects on the internal conversion of excited adenine and adenosine, Phys. Chem. Chem. Phys. 25, 27083 (2023). DOI: 10.1039/D3CP03234E | accepted version

    34. J. Dalton, J. M. Toldo, F. Allais, M. Barbatti, V. G. Stavros, Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy, J. Phys. Chem. Letters 14, 8771 (2023). DOI: 10.1021/acs.jpclett.3c02134 | accepted version

    35. S. Mukherjee, M. Kar, M. Bhati, X. Gao, M. Barbatti, On the short and long phosphorescence lifetimes of aromatic carbonyls, Theor. Chem. Acc. 142, 85 (2023). DOI: 10.1007/s00214-023-03020-w | accepted version

    36. M. Telles do Casal, J. M. Toldo, M. Barbatti, F. Plasser, Classification of Doubly Excited Molecular Electronic States, Chem. Sci. 14, 4012 (2023). DOI: 10.1039/D2SC06990C | accepted version

    37. J. M. Toldo, M. Telles do Casal, E. Ventura, S. do Monte, M. Barbatti, Surface hopping modeling of charge and energy transfer in active environments, Phys. Chem. Chem. Phys. 25, 8293 (2023). DOI: 10.1039/D3CP00247K | accepted version

    38. M. Pinheiro Jr, S. Zhang, P. O. Dral, M. Barbatti, WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets, Sci. Data 10, 95 (2023) DOI: 10.1038/s41597-023-01998-3 | accepted version

    39. T. T. Abiola, J. M. Toldo, M. T. do Casal, A. L. Flourat, B. Rioux, J. M. Woolley, D. Murdock, F. Allais, M. Barbatti, V. G. Stavros, Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters, Commun. Chem. 5, 141 (2022). DOI: 10.1038/s42004-022-00757-6 | accepted version

    40. M. Barbatti, M. Bondanza, R. Crespo-Otero, B. Demoulin, P. O. Dral, G. Granucci, F. Kossoski, H. Lischka, B. Mennucci, S. Mukherjee, M. Pederzoli, M. Persico, M. Pinheiro Jr, J. Pittner, F. Plasser, E. Sangiogo Gil, L. Stojanovic, Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles, J. Chem. Theory Comput. 18, 6851 (2022). DOI: 10.1021/acs.jctc.2c00804 | accepted version

    41. M. T. do Casal, J. M. Toldo, F. Plasser, M. Barbatti. Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion, Phys. Chem. Chem. Phys. 24, 23279 (2022). DOI: 10.1039/D2CP03533B | accepted version

    42. G. Braun, I. Borges Jr, A. Aquino, H. Lischka, F. Plasser, S. A. do Monte, E. Ventura, S. Mukherjee, M. Barbatti. Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states, J. Chem. Phys. 157, 154305 (2022). DOI: 10.1063/5.0113908 | accepted version

    43. S. Mukherjee and M. Barbatti. Ultrafast internal conversion without energy crossing, Results Chem 4, 100521 (2022). DOI: 10.1016/j.rechem.2022.100521 | accepted version

    44. M. Bondanza, B. Demoulin, F. Lipparini, M. Barbatti, B. Mennucci. Trajectory Surface Hopping for a Polarizable Embedding QM/MM, J. Phys. Chem. A 126, 6780 (2022). DOI: 10.1021/acs.jpca.2c04756 | accepted version

    45. D. Polak, M. Telles do Casal, J. M. Toldo, X. Hu, G. Amoruso, O. Pomeranc, M. Heeney, M. Barbatti, M. N. R. Ashfold, T. Oliver. Probing the electronic structure and photophysics of thiophene–diketopyrrolopyrrole derivatives in solution, Phys. Chem. Chem. Phys. 24, 20138 (2022). DOI: 10.1039/D2CP03238D | accepted version

    46. R. Mansour, J. M. Toldo, and M. Barbatti. Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine, J. Phys. Chem. Lett. 13, 6194 (2022). DOI: 10.1021/acs.jpclett.2c01554 | accepted version

    47. S. Mukherjee, M. Barbatti, A Hessian free method to prevent zero-point energy leakage in classical trajectories, J. Chem. Theory Comp. 18, 4109 (2022). DOI: 10.1021/acs.jctc.2c00216 | accepted version

    48. R. Mansour, S. Mukherjee, M. Pinheiro Jr, J. A. Noble, C. Jouvet, M. Barbatti, Pre-Dewar structure modulates protonated azaindole photodynamics, Phys. Chem. Chem. Phys. 24, 12346c(2022) DOI: 10.1039/D2CP01056A | accepted version 

    49. M. Barbatti, Defining the Temperature of an Isolated Molecule, J. Chem. Phys. 156, 204304 (2022). DOI: 10.1063/5.0090205 | accepted version

    50. E. Ventura, S. Andrade do Monte, M. T. do Casal, M. Pinheiro Jr., J. M. Toldo, M. Barbatti, Modeling the heating and cooling of a chromophore after photoexcitation, Phys. Chem. Chem. Phys. 24, 9403 (2022). DOI: 10.1039/D2CP00686C | accepted version  

    51. J. Barbosa Martins, C. E. V. de Moura, G. Goldsztejn, O. Travnikova, R. Guillemin, I. Ismail, L. Journel, D. Koulentianos, M. Barbatti, A. F. Lago, D. Ceolin, M. L. Rocco, R. Püttner, M. N. Piancastelli, M. Simon, and T. Marchenko, Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy, Phys. Chem. Chem. Phys. 24, 8477 (2022). DOI: 10.1039/D1CP05910F | accepted version

    52. S. Mukherjee, M. Pinheiro Jr, B. Demoulin, M. Barbatti, Simulations of molecular photodynamics in long timescales, Philos. Trans. R. Soc. A 380, 20200382 (2022), DOI: 10.1098/rsta.2020.0382 | accepted version

    53. T. T. Abiola, B. Rioux, J. M. Toldo, J. Alarcan, J. M. Woolley, M. A. P. Turner, D. J. L. Coxon, M. T. d. Casal, C. Peyrot, M. M. Mention, W. J. Buma, M. N. R. Ashfold, A. Braeuning, M. Barbatti, V. G. Stavros, and F. Allais, Towards Developing Novel and Sustainable Molecular Light-to-Heat Converters, Chem. Sci. 12, 15239 (2021), DOI: 10.1039/D1SC05077J | accepted version 

    54. M. Pinheiro Jr, F. Ge, N. Ferré, P. O. Dral, M. Barbatti, Choosing the right molecular machine learning potential. Chem. Sci. 12, 14396 (2021), DOI: 10.1039/D1SC03564A | accepted version 

    55. J. M. Toldo, M. T. do Casal, M. Barbatti, Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives, J. Phys. Chem. A 125, 5499 (2021), DOI: 10.1021/acs.jpca.1c03315 | accepted version 

    56. M. T. do Casal, J. M. Toldo, M. Pinheiro Jr., M. Barbatti, Fewest Switches Surface Hopping with Baeck-An Couplings, Open Res. Europe 1, 49 (2021). DOI: 10.12688/openreseurope.13624.2 | accepted version 

    57. P. O. Dral, F. Ge, B.-X. Xue, Y.-F. Hou, M. Pinheiro Jr., J. Huang, M. Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning, Top. Curr. Chem. 379, 27 (2021). DOI: 10.1007/s41061-021-00339-5 | accepted version

    58. M. Barbatti, Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice, J. Chem. Theory Comput. 17, 3010 (2021). DOI:10.1021/acs.jctc.1c00012 | accepted version 

    59. P. O. Dral, and M. Barbatti, Molecular Excited States Through a Machine Learning Lens, Nat. Rev. Chem. 5, 388 (2021). DOI: 10.1038/s41570-021-00278-1 | accepted version

    60. M. T. do N. Varella, L. Stojanovic, V. Q. Vuong, S. Irle, T. A. Niehaus, and M. Barbatti, How size and density of charge transfer excitons depend on heterojunction’s architecture, J. Phys. Chem. C. 125, 5458 (2021). DOI:10.1021/acs.jpcc.0c10762 | accepted version

    61. D. C. A. Valente, M. T. d. Casal, M. Barbatti, T. A. Niehaus, A. Aquino, H. Lischka, and T. M. Cardozo, Excitonic and Charge Transfer Interactions in Tetracene Stacked and T-shaped Dimers, J. Chem. Phys. 154, 044306 (2021). DOI:10.1063/5.0033272 | accepted version

    62. T. T. Abiola, N. d. N. Rodrigues, H. Casey, D. J. L. Coxon, M. D. Horbury, J. M. Toldo, M. T. d. Casal, B. Rioux, C. Peyrot, M. M. Mention, P. Balaguer, M. Barbatti, F. Allais, and V. G. Stavros, New Generation UV-A Filters: Understanding their Photodynamics on a Human Skin Mimic, J. Phys. Chem. Lett. 12, 337 (2021). DOI: 10.1021/acs.jpclett.0c03004 | accepted version 

    63. F. Kossoski, M. Barbatti, Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces, Chem. Sci. 11, 9827 (2020). DOI: 10.1039/d0sc04197a | accepted version

    64. B.-X. Xue, M. Barbatti, P. O. Dral, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 124, 7199 (2020). DOI: 10.1021/acs.jpca.0c05310 | accepted version

    65. M. Barbatti, Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics, J. Chem. Theory Comp. 16, 4849 (2020). DOI: 10.1021/acs.jctc.0c00501 | accepted version

    66. M. Krug, M. Wagner, T. A. Schaub, W.-S. Zhang, C. M. Schüßlbauer, J. D. R. Ascherl, P. M. Münich, R. R. Schröder, F. Gröhn, P. O. Dral, M. Barbatti, D. M. Guldi, M. Kivala, The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes, Angew. Chem. Int. Ed. 59, 16233 (2020). DOI: 10.1002/anie.202003504 | accepted version

    67. S. Bai, R. Mansour, L. Stojanović, J. M. Toldo, and M. Barbatti, On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption, J. Mol. Model. 26, 107 (2020). DOI: 10.1007/s00894-020-04355-y | accepted version 

    68. F. Siddique, M. Barbatti, Z.-H. Cui, H. Lischka, and A.J.A. Aquino, Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as Prototype, J. Phys. Chem. A 124, 3347 (2020). DOI: 10.1021/acs.jpca.0c01900 | accepted version

    69. H. Lischka, R. Shepard, T. Müller, P.G. Szalay, R.M. Pitzer, A.J.A. Aquino, M.M. Araújo do Nascimento, M. Barbatti, L.T. Belcher, J.-P. Blaudeau, I. Borges, S.R. Brozell, E.A. Carter, A. Das, G. Gidofalvi, L. González, W.L. Hase, G. Kedziora, M. Kertesz, F. Kossoski, F.B.C. Machado, S. Matsika, S.A. do Monte, D. Nachtigallová, R. Nieman, M. Oppel, C.A. Parish, F. Plasser, R.F.K. Spada, E.A. Stahlberg, E. Ventura, D.R. Yarkony, and Z. Zhang, The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry, J. Chem. Phys. 152, 134110 (2020). DOI: 10.1063/1.5144267| accepted version

    70. F. Kossoski, M. T. do N. Varella, and M. Barbatti, On-the-fly dynamics simulations of transient anions, J. Chem. Phys. 151, 224104 (2019). DOI: 10.1063/1.5130547 | accepted version

    71. R. Liu, L. Yang, T. Yang, Y. Huang, M. Barbatti, J. Jiang, and G. Zhang, Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst, J. Phys. Chem. Letters 10, 5634 (2019). DOI: 10.1021/acs.jpclett.9b01970 | accepted version

    72. T.-S. Zhang, Z.-W. Li, Q. Fang, M. Barbatti, W.-H. Fang, and G. Cui, Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene, J. Phys. Chem. A 123, 6144 (2019). DOI: 10.1021/acs.jpca.9b04372 | accepted version

    73. I. Polyak, L. Hutton, R. Crespo-Otero, M. Barbatti, and P. J. Knowles, Ultrafast photo-induced dynamics of 1,3-cyclohexadiene using XMS-CASPT2 surface hopping, J. Chem. Theory Comp. 15, 3979 (2019). DOI: 10.1021/acs.jctc.9b00396 | accepted version

    74. R. Liu, X. Gao, M. Barbatti, J. Jiang, and G. Zhang, Promoting Intersystem Crossing of Fluorescent Molecule via Functional Group Modification, J. Phys. Chem. Letters 10, 1388 (2019).DOI: 10.1021/acs.jpclett.9b00286 | accepted version

    75. G. P. Rodrigues, T. M. L. de Lima, R. B. de Andrade, E. Ventura, S. A. do Monte, and M. Barbatti, Photoinduced formation of H-bonded ion pair in HCFC-133a, J. Phys. Chem. A 123, 1953 (2019). DOI: 10.1021/acs.jpca.8b12482 | accepted version

    76. S. Bai and M. Barbatti, Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings, J. Chem. Theory Comp. 15, 1503 (2019). DOI: 10.1021/acs.jctc.8b00923 | accepted version

    77. T. M. Cardozo, A. P. Galliez, I. Borges Jr., F. Plasser, A. J. A. Aquino, M. Barbatti, and H. Lischka, Dynamics of Benzene Excimer Formation from the Parallel-Displaced Dimer, Phys. Chem. Chem. Phys. 21, 13916 (2019). DOI: 10.1039/c8cp06354k | accepted version

    78. M. L. M. Rocco, M. Häming, C. E. V. de Moura, M. Barbatti, A. B. Rocha, A. Schoell, and E. Umbach, High-Resolution NEXAFS Study of Condensed Polyacenes, J. Phys. Chem. C 122, 28692 (2018). DOI: 10.1021/acs.jpcc.8b08945 | accepted version

    79. D. Tuna, L. Spörkel, M. Barbatti, and W. Thiel, Nonadiabatic Dynamics Simulations of Photoexcited Urocanic Acid, Chem. Phys. 515, 521 (2018). DOI: 10.1016/j.chemphys.2018.09.036 | accepted version

    80. P. O. Dral, M. Barbatti, and W. Thiel, Nonadiabatic Excited-State Dynamics with Machine Learning, J. Phys. Chem. Lett. 9, 5660 (2018). DOI: 10.1021/acs.jpclett.8b02469 | accepted version

    81. A. Mohamadzade, S. Bai, M. Barbatti, and S. Ullrich, Intersystem Crossing Dynamics in Singly Substituted Thiouracil Studied by Time-resolved Photoelectron Spectroscopy: Micro-environmental Effects Due to Sulfur Position, Chem. Phys. 515, 572 (2018). DOI: 10.1016/j.chemphys.2018.08.011 | accepted version

    82. V. C. de Medeiros, R. B. de Andrade, G. P. Rodrigues, G. F. Bauerfeldt, E. Ventura, M. Barbatti, and S. A. do Monte, Photochemistry of CF3Cl: Quenching of Charged Fragments is Caused by Nonadiabatic Effects, J. Chem. Theory Comp. 14, 4844 (2018). DOI: 10.1021/acs.jctc.8b00457 | accepted version

    83. H. Lischka, M. Barbatti, F. Siddique, A. Das, and A. J. A. Aquino, The Effect of Hydrogen Bonding on the Nonadiabatic Dynamics of Thymine-Water Cluster, Chem. Phys. 515, 472 (2018). DOI: 10.1016/j.chemphys.2018.07.050 | accepted version

    84. H. Lischka, D. Nachtigallová, A. J. A. Aquino, P. G. Szalay, F. Plasser, F. B. C. Machado, and M. Barbatti, Multireference Approaches for Excited States of Molecules, Chem. Rev. 118, 7293 (2018). DOI: 10.1021/acs.chemrev.8b00244 | accepted version

    85. S. Bai and M. Barbatti, Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies, Phys. Chem. Chem. Phys. 20, 16428 (2018). DOI: 10.1039/C8CP02306A | accepted version

    86. R. Crespo-Otero and M. Barbatti, Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics, Chem. Rev. 118, 7026 (2018). DOI: 10.1021/acs.chemrev.7b00577 | accepted version

    87. F. Kossoski and M. Barbatti, Nuclear Ensemble Approach with Importance Sampling; J. Chem. Theory Comp. 14, 3173 (2018). DOI: 10.1021/acs.jctc.8b00059 | accepted version

    88. L. Stojanović, S. G. Aziz, R. H. Hilal, F. Plasser, T. A. Niehaus, and M. Barbatti, Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping; J. Chem. Theory Comp. 13, 5846 (2017). DOI: 10.1021/acs.jctc.7b01000 | accepted version

    89. S. Bai and M. Barbatti, Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization; J. Phys. Chem. Lett. 8, 5456 (2017). DOI: 10.1021/acs.jpclett.7b02574 | accepted version

    90. S. Bai and M. Barbatti, Divide to Conquer: A Kinetic Model for Singlet Oxygen Photosensitization; J. Chem. Theory Comp. 13, 5528 (2017). DOI: 10.1021/acs.jctc.7b00619 | accepted version 

    91. D. Fazzi, M. Barbatti, and W. Thiel, Hot and cold charge transfer mechanisms in organic photovoltaics: insights into the excited states of donor/acceptor interfaces; J. Phys. Chem. Lett. 8, 4727 (2017). DOI: 10.1021/acs.jpclett.7b02144 | accepted version

    92. J. M. Toldo, M. Barbatti, and P. F. B. Gonçalves, A three-state model for the Photo-Fries rearrangement; Phys. Chem. Chem. Phys. 19, 19103 (2017). DOI: 10.1039/C7CP03777E | accepted version

    93. C. Climent, M. Barbatti, M. O. Wolf, C. J. Bardeen, and D. Casanova, The Photophysics of Naphthalene Dimers Controlled by the Sulfur Bridge Oxidation; Chem. Sci. 8, 4941 (2017). DOI: 10.1039/C7SC01285C | accepted version

    94. S. Bai and M. Barbatti, On the Decay of the Triplet State of Thionucleobases; Phys. Chem. Chem. Phys. 19, 12674 (2017). DOI: 10.1039/C7CP02050C | accepted version

    95. J. Jankowska, M. Barbatti, J. Sadlej, and A. L. Sobolewski, Tailoring the Schiff Base Photoswitching – nonadiabatic molecular dynamics study of substituent effect on Excited State Proton Transfer; Phys. Chem. Chem. Phys. 19, 5318 (2017). DOI: 10.1039/c6cp08545h 

    96. X. Gao, S. Bai, D. Fazzi, T. Niehaus, M. Barbatti, and W. Thiel, Evaluation of spin-orbit couplings with linear-response time-dependent density functional methods; J. Chem. Theory Comp. 13, 515 (2017). DOI: 10.1021/acs.jctc.6b00915 | accepted version

    97. L. Stojanović, S. Bai, J. Nagesh, A. F. Izmaylov, R. Crespo-Otero, H. Lischka, and M. Barbatti, New Insights into the State Trapping of UV-Excited Thymine; Molecules 21, 1603 (2016). DOI: 10.3390/molecules21111603 | accepted version

    98. L. Stojanović, A. Alyoubi, S. Aziz, R. H. Hilal, and M. Barbatti, UV Excitations of Halons; J. Chem. Phys. 145, 184306 (2016). DOI: 10.1063/1.4967170 | accepted version

    99. W. Arbelo-González, R. Crespo-Otero, and M. Barbatti, Steady and time-resolved photoelectron spectra based on nuclear ensembles; J. Chem. Theory Comp. 12, 5037 (2016). DOI: 10.1021/acs.jctc.6b00704 | accepted version 

    100. I. Antol, Z. Glasovac, D. Margetić, R. Crespo-Otero, and M. Barbatti, Insights on the Auxochromic Properties of Guanidinium Group; J. Phys. Chem. A 120, 7088 (2016). DOI: 10.1021/acs.jpca.6b05180 | accepted version

    101. S. Bai and M. Barbatti, Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing; J. Phys. Chem. A 120, 6342 (2016). DOI: 10.1021/acs.jpca.6b05110

    102. D. Fazzi, M. Barbatti, and W. Thiel, Unveiling the role of hot charge-transfer states in molecular aggregates via nonadiabatic dynamics; J. Am. Chem. Soc. 138, 4502 (2016). DOI: 10.1021/jacs.5b13210 | accepted version

    103. V. C. de Medeiros, R. B. de Andrade, E. F. V. Leitão, E. Ventura, G. F. Bauerfeldt, M. Barbatti, and S. A. do Monte, Photochemistry of CH3Cl: Dissociation and CH…Cl hydrogen bond formation; J. Am. Chem. Soc. 138, 272 (2016). DOI: 10.1021/jacs.5b10573 | accepted version

    104. G. P. Rodrigues, E. Ventura, S. A. do Monte, and M. Barbatti, UV-Photoexcitation and Ultrafast Dynamics of HCFC-132b (CF2ClCH2Cl); J. Comput. Chem., 37, 675 (2016). DOI: 10.1002/jcc.24260 | accepted version

    105. M. Barbatti and K. Sen, Effects of different initial condition samplings on photodynamics and spectrum of pyrrole; Int. J. Quantum Chem. 116, 762 (2016). DOI: 10.1002/qua.25049 | accepted version

    106. M. Barbatti and R. Crespo-Otero, Surface Hopping Dynamics with DFT Excited States; in Density-functional methods for excited states, edited by N. Ferré, M. Filatov, M. Huix-Rotllant, Top. Curr. Chem. 368, 415 (2016). DOI: 10.1007/128_2014_605 

    107. L. Stojanović, G. Pereira Rodrigues, S. G. Aziz, R. H. Hilal, and M. Barbatti, Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum; RSC Adv., 5, 97003 (2015). DOI: 10.1039/C5RA18578E | accepted version

    108. D. T. Mancini, K. Sen, M. Barbatti, W. Thiel, and T. C. Ramalho, Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers; ChemPhysChem, 16, 3444 (2015). DOI: 10.1002/cphc.201500744  

    109. R. Crespo-Otero, N. Kungwan, and M. Barbatti, Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer; Chem. Sci. 6, 5762 (2015). DOI: 10.1039/C5SC01902H 

    110. M. Barbatti and H. Lischka, Why Water Makes 2-Aminopurine Fluorescent; Phys. Chem. Chem. Phys. 17, 15452 (2015). DOI: 10.1039/C5CP01151E 

    111. D. Fazzi, M. Barbatti, and W. Thiel, Modeling Ultrafast Exciton Deactivation of Oligothiophenes via Nonadiabatic Dynamics; Phys. Chem. Chem. Phys. 17, 7787 (2015). DOI: 10.1039/C5CP00019J

    112. T. M. Cardozo, A. J. A. Aquino, M. Barbatti, I. Borges Jr., and H. Lischka, Absorption and Fluorescence Spectra of Poly-(p-phenylene vinylene) (PPV) oligomers: An Ab Initio Simulation, J. Phys. Chem. A 119, 1787 (2015). DOI: 10.1021/jp508512s

    113. G. P. Rodrigues E. Ventura, S. do Monte, and M. Barbatti, Photochemical Deactivation Process of HCFC-133a (C2H2F3Cl): A Nonadiabatic Dynamics Study; J. Phys. Chem. A 118, 12041 (2014). DOI: 10.1021/jp507681g

    114. A. Luzio, D. Fazzi, F. Nübling, R. Matsidik, A. Straub, H. Komber, E. Giussani, S. Watkins, M. Barbatti, W. Thiel, E. Gann, L. Thomsen, C. McNeill, M. Caironi, and M. Sommer, Structure-function relationships of high-electron mobility naphthalene diimide copolymers prepared by direct arylation; Chem. Mater. 26, 6233 (2014). DOI: 10.1021/cm503033j

    115. M. Barbatti, Photorelaxation induced by water-chromophore electron transfer; J. Am. Chem. Soc. 136, 10246 (2014). DOI: 10.1021/ja505387c (50 free copies)

    116. M. Barbatti, Computational reference data for photochemistry of cyclobutane pyrimidine dimers; ChemPhysChem 15, 3342 (2014). DOI: 10.1002/cphc.201402302

    117. I. Antol, Z. Glasovac, R. Crespo-Otero, and M. Barbatti, Guanidine and guanidinium cation in the excited state – theoretical investigation; J. Chem. Phys. 141, 074307 (2014). DOI: 10.1063/1.4892569

    118. R. Crespo-Otero, A. Mardykov, E. Sanchez-Garcia, W. Sander, and M. Barbatti, Photo-stability of peptide-bond aggregates: N-methylformamide dimers; Phys. Chem. Chem. Phys. 16, 18877 (2014). DOI: 10.1039/C4CP02518K

    119. F. Plasser, R. Crespo-Otero, M. Pederzoli, J. Pittner, H. Lischka, and M. Barbatti, Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study; J. Chem. Theory Comp. 10, 1395 (2014). DOI: 10.1021/ct4011079

    120. N. Kungwan, K. Kerdpol, R. Daengngern, S. Hannongbua, and M. Barbatti, Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase; Theor. Chem. Acc. 133, 1480 (2014). DOI: 10.1007/s00214-014-1480-y

    121. A. C. West, M. Barbatti, H. Lischka, and T. L. Windus, Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations; Comput. Theor. Chem. 1040-1041, 158 (2014). DOI: 10.1016/j.comptc.2014.03.015

    122. K. Sen, R. Crespo-Otero, W. Thiel, and M. Barbatti, Electronic structure of fullerene-squaraine complexes for photovoltaic devices; Comput. Theor. Chem. 1040-1041, 237 (2014). DOI: 10.1016/j.comptc.2014.02.024

    123. M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, and H. Lischka, NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics; WIREs: Comp. Mol. Sci., 4, 26 (2014). DOI: 10.1002/wcms.1158

    124. E. Boulanger, A. Anoop, D. Nachtigallova, W. Thiel, and M. Barbatti, Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN; Angew. Chem. Int. Ed. 52, 8000 (2013). DOI: 10.1002/anie.201303246

    125. D. Asturiol and M. Barbatti, Electronic states of porphycene-O2 complex and photoinduced singlet O2 production; J. Chem. Phys. 139, 074307 (2013). DOI: 10.1063/1.4818490

    126. N. Kungwan, R. Daengngern, T. Piansawan, S. Hannongbua, and M. Barbatti, Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol; Theor. Chem. Acc., 132, 1397 (2013). DOI: 10.1007/s00214-013-1397-x

    127. R. Daengngern, K. Kerdpol, N. Kungwan, S. Hannongbua, and M. Barbatti, Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water–methanol and methanol; J. Photochem. Photobio. A 266, 28 (2013). DOI: 10.1016/j.jphotochem.2013.05.012

    128. B. Sellner, M. Barbatti, T. Müller, W. Domcke, and H. Lischka, Ultrafast Nonadiabatic Dynamics of Ethylene Including Rydberg States; Mol. Phys. 111, 2439 (2013). DOI: 10.1080/00268976.2013.813590

    129. M. Ruckenbauer, M. Barbatti, T. Müller, and H. Lischka, Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment; J. Phys. Chem. A 117, 2790 (2013). DOI: 10.1021/jp400401f

    130. K. Sen, R. Crespo-Otero, O. Weingart, W. Thiel, and M. Barbatti, Interfacial states in donor-acceptor organic heterojunctions: computational insights into thiophene-oligomer/fullerene junctions; J. Chem. Theory Comput., 9 533 (2013). DOI: 10.1021/ct300844y

    131. R. Crespo-Otero, A. Mardyukov, E. Sanchez-Garcia, M. Barbatti, and W. Sander, Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatics Dynamics; ChemPhysChem. 14, 827 (2013). DOI: 10.1002/cphc.201200573

    132. M. G. P. Homem, A. Lopez-Castillo, M. Barbatti, L. F. S. Rosa, P. Iza, R. L. Cavasso-Filho, L. S. Farenzena, M. T. Lee, and I. Iga, Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range; J. Chem. Phys. 137, 184305 (2012). DOI: 10.1063/1.4765336

    133. F. Plasser, G. Granucci, J. Pittner, M. Barbatti, M. Persico, and H. Lischka, Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer; J. Chem. Phys. 137, 22A314 (2012). DOI: 10.1063/1.4738960

    134. M. Barbatti, Z. Lan, R. Crespo-Otero, J. J. Szymczak, H. Lischka, and W. Thiel, Critical appraisal of excited-state nonadiabatic dynamics simulations of 9H-adenine; J. Chem. Phys. 137, 22A503 (2012). DOI: 10.1063/1.4731649

    135. M. Pederzolli, M. Barbatti, H. Lischka, and J. Pittner, Cis-trans photoisomerization of azobenzene excited to the S1 state: An ab initio QM/MM molecular dynamics study; in Proc. SPIE 8463, 846318 (2012). DOI: 10.1117/12.930478

    136. R. Crespo-Otero and M. Barbatti, Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran; Theor. Chem. Acc. 131, 1237 (2012). DOI: 10.1007/s00214-012-1237-4

    137. N. Kungwan, F. Plasser, A. J. A. Aquino, M. Barbatti, P. Wolschann, and Hans Lischka, The effect of Hydrogen Bonding on the Excited-State Proton Transfer in 2,(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study; Phys. Chem. Chem. Phys. 14, 9016 (2012). DOI: 10.1039/C2CP23905A

    138. Z. Lan, S. Nonell, and M. Barbatti, Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene; J. Phys. Chem. A 116, 3366 (2012). DOI: 10.1021/jp300888a

    139. M. Barbatti and M. A. C. Nascimento, Does the H5+ hydrogen cluster exist in dense interstellar clouds?; Int. J. Quantum Chem. 112, 3169 (2012). DOI: 10.1002/qua.24110

    140. F. Plasser, M. Barbatti, A. J. A. Aquino, and H. Lischka, Electronically excited states and photodynamics: a continuing challenge; Theor. Chem. Acc. 131, 1073 (2012). DOI: 10.1007/s00214-011-1073-y

    141. R. Daengngern, N. Kungwan, P. Wolschann, A. J. A. Aquino, H. Lischka, and M. Barbatti, Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)n (n=1-3) Clusters in the Gas Phase: On-the-fly Dynamics Simulation; J. Phys. Chem. A 115, 14129 (2011). DOI: 10.1021/jp2059936

    142. R. Crespo-Otero, M. Barbatti, H. Yu, N. L. Evans, and S. Ullrich, The ultrafast dynamics of UV-excited imidazole; ChemPhysChem. 12, 3365 (2011). DOI: 10.1002/cphc.201100453

    143. M. Barbatti and S. Ullrich, Ionization potentials of adenine along the internal conversion pathways; Phys. Chem. Chem. Phys. 13, 15492 (2011). DOI: 10.1039/C1CP21350D

    144. M. Pederzoli, J. Pittner, M. Barbatti, and H. Lischka, A non-adiabatic molecular dynamics study of the cis -trans isomerization of azobenzene excited to the S1 state; J. Phys. Chem. A 115, 11136 (2011). DOI: 10.1021/jp2013094

    145. I. Borges Jr., M. Barbatti, A. J. A. Aquino, and H. Lischka, Electronic spectra of nitroethylene; Int. J. Quantum. Chem. 112, 1225 (2012). DOI: 10.1002/qua.23080

    146. D. Nachtigallova, A. J. A. Aquino, J. J Szymczak, M. Barbatti, P. Hobza, and H. Lischka, Non-Adiabatic Dynamics of Uracil: Population Split Among Different Decay Mechanisms; J. Phys. Chem. A 115, 5247 (2011). DOI: 10.1021/jp201327w

    147. R. Crespo-Otero and M. Barbatti, Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation; J. Chem. Phys. 134, 164305 (2011). DOI: 10.1063/1.3582914

    148. M. Barbatti, Nonadiabatic dynamics with trajectory surface hopping, WIREs: Comp. Mol. Sci. 1, 620 (2011). DOI: 10.1002/wcms.64

    149. M. Barbatti, The role of tautomers in the UV absorption of urocanic acid; Phys. Chem. Chem. Phys. 13, 4686 (2011). DOI: 10.1039/C0CP02142C

    150. M. Barbatti, A. J. A. Aquino, J. J. Szymczak, D. Nachtigallova, and H. Lischka, Photodynamical Simulations of Cytosine: Characterization of the Ultra Fast Bi-Exponential UV Deactivation; Phys. Chem. Chem. Phys.13, 6145 (2011). DOI: 10.1039/C0CP01327G

    151. M. Barbatti, J. J. Szymczak, A. J. A. Aquino, D. Nachtigallova, and H. Lischka, The decay mechanism of photo-excited guanine – a nonadiabatic dynamics study; J. Chem. Phys. 134, 014304 (2011). DOI: 10.1063/1.3521498

    152. J. J. Szymczak, M. Barbatti, and H. Lischka, Influence of the active space on CASSCF nonadiabatic dynamics simulations; Int. J. Quantum. Chem. 111, 3307 (2011). DOI: 10.1002/qua.22978

    153. P. G. Szalay, A. J. A. Aquino, M. Barbatti, and H. Lischka, Theoretical study of the excitation spectrum of azomethane; Chem. Phys. 380, 9 (2011). DOI: 10.1016/j.chemphys.2010.08.013

    154. M. Ruckenbauer, M. Barbatti, B. Sellner, T. Muller, and H. Lischka, Azomethane: nonadiabatic photodynamical simulations in solution; J. Phys. Chem. A 114, 12585 (2010). DOI: 10.1021/jp108844g

    155. M. Barbatti, A. J. A. Aquino, J. J. Szymczak, D. Nachtigallova, P. Hobza, and H. Lischka, On the relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases; Proc. Natl. Acad. Sci. USA 107, 21453 (2010). DOI: 10.1073/pnas.1014982107

    156. D. Nachtigallova, M. Barbatti, J. J Szymczak, P. Hobza, and H. Lischka, The Photodynamics of 2,4-Diaminopyrimidine in Comparison with 4-Aminopyrimidine: The Effect of Aminosubstitution; Chem. Phys. Letters 497, 129 (2010). DOI: 10.1016/j.cplett.2010.07.098

    157. M. Barbatti, J. Pittner, M. Pederzoli, U. Werner, R. Mitric, V. Bonacic-Koutecky, and H. Lischka, Nonadiabatic dynamics of pyrrole: dependence of deactivation mechanisms on the excitation energy; Chem. Phys. 375, 26 (2010). DOI: 10.1016/j.chemphys.2010.07.014

    158. M. Eckert-Maksić, M. Vazdar, M. Ruckenbauer, M. Barbatti, T. Müller, and H. Lischka, Matrix-Controlled Photofragmentation of Formamide: Dynamics Simulation in Argon by Nonadiabatic QM/MM Method; Phys. Chem. Chem. Phys. 12, 12719 (2010). DOI: 10.1039/C0CP00174K

    159. D. Nachtigallova, T. Zeleny, M. Ruckenbauer, T. Muller, M. Barbatti, P. Hobza, and H. Lischka, Does stacking restrain the photodynamics of individual nucleobases?; J. Am. Chem. Soc.132, 8261 (2010). DOI: 10.1021/ja1029705

    160. M. Ruckenbauer, M. Barbatti, T. Muller, and H. Lischka, Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media; J. Phys. Chem. A 114, 6757 (2010). DOI: 10.1021/jp103101t

    161. B. Sellner, M. Ruckenbauer, I. Stambolić, M. Barbatti, A. J. A. Aquino, and H. Lischka, The Photodynamics of Azomethane – A Nonadiabatic Surface-Hopping Study; J. Phys. Chem. A 114, 8778 (2010). DOI: 10.1021/jp101745t

    162. D. Nachtigallova, H. Lischka, J. J. Szymczak, M. Barbatti, P. Hobza, Z. Gengeliczki, G. Pino, M. P. Callahan, and M. S. d. Vries, The effect of C5 substitution on the photochemistry of uracil; Phys. Chem. Chem. Phys. 12, 4924 (2010). DOI: 10.1039/b925803p

    163. V. Lukes, R. Solc, M. Barbatti, H. Lischka, and H. F. Kauffmann, Torsional Potentials and Full-dimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians; J. Theor. Comput. Chem. 9, 249 (2010). DOI: 10.1142/S0219633610005645

    164. Z. Gengeliczki, M. P. Callahan, N. Svadlenak, C. I. Pongor, B. Sztaray, W. L. Meerts, D. Nachtigallová, P. Hobza, M. Barbatti, H. Lischka, and M. S. d. Vries, Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine; Phys. Chem. Chem. Phys. 12, 5375 (2010). DOI: 10.1039/b917852j

    165. M. Barbatti, A. J. A. Aquino, and H. Lischka, The UV absorption of nucleobases: semi-classical ab initio spectra simulations; Phys. Chem. Chem. Phys. 12, 4959 (2010). DOI: 10.1039/B924956G

    166. M. Vazdar, M. Eckert-Maksić, M. Barbatti, and H. Lischka, Excited-state non-adiabatic dynamics simulations of pyrrole; Mol. Phys. 107, 845 (2009). DOI: 10.1080/00268970802665639

    167. J. J. Szymczak, M. Barbatti, J. T. Soo Hoo, J. A. Adkins, T. L. Windus, D. Nachtigallova, and H. Lischka, Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State; J. Phys. Chem. A 113, 12686 (2009). DOI: 10.1021/jp905085x

    168. J. J. Szymczak, M. Barbatti, and H. Lischka, Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process?; J. Phys. Chem. A 113, 11907 (2009). DOI: 10.1021/jp903329j

    169. B. Sellner, M. Barbatti, and H. Lischka, Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole; J. Chem. Phys. 131, 024312 (2009). DOI: 10.1063/1.3175799

    170. F. Plasser, M. Barbatti, A. J. A. Aquino, and H. Lischka, Excited-State Diproton Transfer in [2,2 ‘-Bipyridyl]-3,3’-diol: the Mechanism Is Sequential, Not Concerted; J. Phys. Chem. A 113, 8490 (2009). DOI: 10.1021/Jp9032172

    171. J. Pittner, H. Lischka, and M. Barbatti, Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings; Chem. Phys. 356, 147 (2009). DOI: 10.1016/j.chemphys.2008.10.013

    172. I. Borges Jr, A. J. A. Aquino, M. Barbatti, and H. Lischka, The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations; Int. J. Quantum Chem. 109, 2348 (2009). DOI: 10.1002/qua.22043

    173. M. Barbatti, H. Lischka, S. Salzmann, and C. M. Marian, UV excitation and radiationless deactivation of imidazole; J. Chem. Phys. 130, 034305 (2009). DOI: 10.1063/1.3056197

    174. M. Barbatti, A. J. A. Aquino, H. Lischka, C. Schriever, S. Lochbrunner, and E. Riedle, Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems; Phys. Chem. Chem. Phys. 11, 1406 (2009). DOI: 10.1039/b814255f

    175. A. J. A. Aquino, F. Plasser, M. Barbatti, and H. Lischka, Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations; Croat. Chem. Acta 82, 105 (2009). download paper

    176. G. Zechmann and M. Barbatti, Ab initio study of the photochemistry of aminopyrimidine; Int. J. Quantum Chem. 108, 1266 (2008). DOI: 10.1002/qua.21612

    177. G. Zechmann and M. Barbatti, Photophysics and Deactivation Pathways of Thymine; J. Phys. Chem. A 112, 8273 (2008). DOI: 10.1021/jp804309x

    178. J. J. Szymczak, M. Barbatti, and H. Lischka, Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation; J. Chem. Theory Comp. 4, 1189 (2008). DOI: 10.1021/ct800148n

    179. C. Schriever, M. Barbatti, K. Stock, A. J. A. Aquino, D. Tunega, S. Lochbrunner, E. Riedle, R. de Vivie-Riedle, and H. Lischka, The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline; Chem. Phys. 347, 446 (2008). DOI: 10.1016/j.chemphys.2007.10.021

    180. V. Lukes, R. Solc, M. Barbatti, M. Elstner, H. Lischka, and H.-F. Kauffmann, Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach; J. Chem. Phys. 129, 164905 (2008). DOI: 10.1063/1.2998523

    181. M. Barbatti, M. Ruckenbauer, J. J. Szymczak, A. J. A. Aquino, and H. Lischka, Nonadiabatic excited-state dynamics of polar p-systems and related model compounds of biological relevance; Phys. Chem. Chem. Phys. 10, 482 (2008). DOI: 10.1039/b709315m

    182. M. Barbatti and H. Lischka, Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum-Classical Dynamics; J. Am. Chem. Soc. 130, 6831 (2008). DOI: 10.1021/ja800589p

    183. M. Barbatti, S. Belz, M. Leibscher, H. Lischka, and J. Manz, Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cis-trans isomerization of the dideuterated methaniminium cation; Chem. Phys. 350, 145 (2008). DOI: 10.1016/j.chemphys.2008.01.053

    184. M. Barbatti, A. J. A. Aquino, and H. Lischka, Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone; Chem. Phys. 349, 278 (2008). DOI: 10.1016/j.chemphys.2008.02.007

    185. I. Antol, M. Vazdar, M. Barbatti, and M. Eckert-Maksić, The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study; Chem. Phys. 349, 308 (2008). DOI: 10.1016/j.chemphys.2008.01.026

    186. I. Antol, M. Barbatti, M. Eckert-Maksić, and H. Lischka, Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies; Monatshefte für Chemie / Chemical Monthly 139, 319 (2008). DOI: 10.1007/s00706-007-0803-2

    187. C. C. Turci, A. B. Rocha, M. Barbatti, C. E. Bielschowsky, I. G. Eustatiu, T. Tyliszczak, G. Cooper, and A. P. Hitchcock, Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2; J. Electron Spectrosc. Relat. Phenom. 155, 21 (2007). DOI: 10.1016/j.elspec.2006.12.001

    188. M. Schreiber, M. Barbatti, S. Zilberg, H. Lischka, and L. Gonzalez, An ab initio study of the excited states, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative; J. Phys. Chem. A 111, 238 (2007). DOI: 10.1021/jp066090x

    189. I. G. Eustatiu, T. Tyliszczak, G. Cooper, A. P. Hitchcock, C. C. Turci, A. B. Rocha, M. Barbatti, and C. E. Bielschowsky, Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2; J. Electron Spectrosc. Relat. Phenom. 156-158, 158 (2007). DOI: 10.1016/j.elspec.2006.12.065

    190. M. Barbatti and H. Lischka, Can the Nonadiabatic Photodynamics of Aminopyrimidine Be a Model for the Ultrafast Deactivation of Adenine?; J. Phys. Chem. A 111, 2852 (2007). DOI: 10.1021/jp070089w

    191. M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksić, and H. Lischka, The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems; J. Photochem. Photobiol., A 190, 228 (2007). DOI: 10.1016/j.jphotochem.2006.12.008

    192. I. Antol, M. Eckert-Maksić, M. Barbatti, and H. Lischka, Simulation of the photodeactivation of formamide in the nO–π* and π–π* states: An ab initio on-the-fly surface-hopping dynamics study; J. Chem. Phys. 127, 234303 (2007). DOI: 10.1063/1.2804862

    193. G. Zechmann, M. Barbatti, H. Lischka, J. Pittner, and V. Bonačić-Koutecký, Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene; Chem. Phys. Lett. 418, 377 (2006). DOI: 10.1016/j.cplett.2005.11.015

    194. M. Eckert-Maksić, M. Vazdar, M. Barbatti, H. Lischka, and Z. B. Maksić, Automerization reaction of cyclobutadiene and its barrier height: An ab initio benchmark multireference average-quadratic coupled cluster study; J. Chem. Phys. 125, 064310 (2006). DOI: 10.1063/1.2222366

    195. M. Barbatti, M. Vazdar, A. J. A. Aquino, M. Eckert-Maksić, and H. Lischka, The nonadiabatic deactivation paths of pyrrole; J. Chem. Phys. 125, 164323 (2006). DOI: 10.1063/1.2363376

    196. M. Barbatti, A. J. A. Aquino, and H. Lischka, Ultrafast two-step process in the non-adiabatic relaxation of the CH2NH2+ molecule; Mol. Phys. 104, 1053 (2006). DOI: 10.1080/00268970500417945

    197. A. J. A. Aquino, M. Barbatti, and H. Lischka, Excited-state properties and environmental effects for protonated Schiff bases: A theoretical study; Chemphyschem 7, 2089 (2006). DOI: 10.1002/cphc.200600199

    198. M. Barbatti, M. Ruckenbauer, and H. Lischka, The photodynamics of ethylene: A surface-hopping study on structural aspects; J. Chem. Phys. 122, 174307 (2005). DOI: 10.1063/1.1888573

    199. M. Barbatti, A. B. Rocha, and C. E. Bielschowsky, Young-type interference pattern in molecular inner-shell excitations by electron impact; Phys. Rev. A 72 (2005). DOI: 10.1103/PhysRevA.72.032711

    200. M. Barbatti, G. Granucci, M. Persico, and H. Lischka, Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene; Chem. Phys. Lett. 401, 276 (2005). DOI: 10.1016/j.cplett.2004.11.069

    201. M. Barbatti, A. J. A. Aquino, and H. Lischka, A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F); J. Phys. Chem. A 109, 5168 (2005). DOI: 10.1021/jp050834+

    202. M. Barbatti, A. B. Rocha, and C. E. Bielschowsky, Generalized oscillator strength for core excitations of nitrous oxide; Chem. Phys. 299, 83 (2004). DOI: 10.1016/j.chemphys.2003.11.043

    203. M. Barbatti, J. Paier, and H. Lischka, Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces; J. Chem. Phys. 121, 11614 (2004). DOI: 10.1063/1.1807378

    204. M. Barbatti and M. A. C. Nascimento, Vibrational analysis of small Hn+ hydrogen clusters; J. Chem. Phys. 119, 5444 (2003). DOI: 10.1063/1.1599350

    205. M. Barbatti and M. A. C. Nascimento, On the formation mechanisms of hydrogen ionic clusters; Braz. J. Phys. 33, 792 (2003). DOI: 10.1590/S0103-97332003000400032

    206. A. P. Hitchcock, S. Johnston, T. Tyliszczak, C. C. Turci, M. Barbatti, A. B. Rocha, and C. E. Bielschowsky, Generalized oscillator strengths for C 1s excitation of acetylene and ethylene; J. Electron Spectrosc. Relat. Phenom. 123, 303 (2002). DOI: 10.1016/S0368-2048(02)00029-4

    207. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, Clustering of hydrogen molecules around a molecular cation: The Li3+(H2)n clusters (n=1-6); J. Phys. Chem. A 106, 551 (2002). DOI: 10.1021/jp013159m

    208. F. Gobet, B. Farizon, M. Farizon, M. J. Gaillard, S. Louc, N. Goncalves, M. Barbatti, H. Luna, G. Jalbert, N. V. C. Faria, M. C. Bacchus-Montabonel, J. P. Buchet, M. Carre, and T. D. Mark, Event-by-event analysis of collision-induced cluster-ion fragmentation: Sequential monomer evaporation versus fission reactions; Phys. Rev. Lett. 86, 4263 (2001). DOI: 10.1103/PhysRevLett.86.4263

    209. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment; J. Chem. Phys. 114, 2213 (2001). DOI: 10.1063/1.1338978

    210. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, The structure and the thermochemical properties of the H3+(H2)n clusters (n=8-12); J. Chem. Phys. 114, 7066 (2001). DOI: 10.1063/1.1360198

    211. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, Isomeric structures and energies of Hn+ clusters (n=13, 15, and 17); J. Chem. Phys. 113, 4230 (2000). DOI: 10.1063/1.1288381

    212. M. Barbatti, N. V. C. Faria, J. C. Acquadro, and R. Donangelo, Dependence on the incident angle of the electronic energy loss of planarly channeled fast ions; Nucl. Instrum. Methods Phys. Res., Sect. B 149, 425 (1999). DOI: 10.1016/S0168-583X(98)00935-5

    213. M. Barbatti, L. P. G. de Assis, G. Jalbert, L. F. S. Coelho, I. Borges, and N. V. C. Faria, Collisional fragmentation of fast HeH+ ions: The He2++H– channel; Phys. Rev. A 59, 1988 (1999). DOI: 10.1103/PhysRevA.59.1988

    Book Chapters & Proceedings

    1. L. Zhang, A. Ullah, M. Pinheiro Jr, P. O. Dral, M. Barbatti, Excited-state dynamics with machine learning, in Quantum chemistry in the age of machine learning, edited by P. O. Dral (Elsevier, 2022), p. 329. DOI: 10.1016/B978-0-323-90049-2.00008-1 | accepted version

    2. M. Huix-Rotllant, N. Ferré, and M. Barbatti, Time-Dependent Density Functional Theory: from the Fundamentals to Nonadiabatic Dynamics, in Quantum Chemistry and Dynamics of Excited States: Methods and Applications, edited by L. González and R. Lindh (John Wiley & Sons, 2020), p. 15. DOI: 10.1002/9781119417774.ch2 

    3. M. Barbatti, A. C. Borin, and S. Ullrich, Photoinduced processes in nucleic acids; in Photoinduced processes in nucleic acids, Vol. 1, edited by M. Barbatti, A. C. Borin, S. Ullrich, Top. Curr. Chem. 355, 1 (2015). DOI: 10.1007/128_2014_569

    4. M. Barbatti, M. Ruckenbauer, J. J. Szymczak, B. Sellner, M. Vazdar, I. Antol, M. Eckert-Maksić, and H. Lischka, Model systems for dynamics of π-conjugated molecules in excited states; in Handbook of Computational Chemistry, edited by J. Leszczynski (Springer, Netherlands, 2012), p. 1175. DOI: 10.1007/978-94-007-0711-5_33

    5. M. Barbatti, R. Shepard, and H. Lischka, Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules; in Conical Intersections: Theory, Computation and Experiment, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, Singapore, 2011), p. 415. DOI: 10.1142/9789814313452_0011

    6. M. Eckert-Maksić, I. Antol, M. Vazdar, M. Barbatti, and H. Lischka, Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond, in Kinetics and Dynamics: Challenges and Advances in Coutational Chemistry and Physics, edited by P. Paneth and A. Dybala-Defratyka (Springer, Netherlands, 2010), p. 77. DOI: 10.1007/978-90-481-3034-4_3

    7. M. Barbatti, B. Sellner, A. J. A. Aquino, and H. Lischka, Nonadiabatic excited-state dynamics of aromatic heterocycles: toward the time-resolved simulation of nucleobases; in Radiation Induced Molecular Phenomena in Nucleic Acid, edited by M. K. Shukla and J. Leszczynski (Springer, Netherlands, 2008), p. 209. DOI: 10.1007/978-1-4020-8184-2_8 | Preprint

    8. M. Ruckenbauer, I. Brandic, S. Benkner, W. Gansterer, O. Gervasi, M. Barbatti, and H. Lischka, Nonadiabatic ab initio surface-hopping dynamics calculation in a grid environment – First experiences; in Lecture Notes in Computer Science, edited by O. Gervasi and M. Gavrilova (Springer-Verlag, Berlin, 2007), Vol. 4705 LNCS, p. 281. DOI: 10.1007/978-3-540-74472-6_22

    9. H. Lischka, A. J. A. Aquino, M. Barbatti, and M. Solimannejad, High-level quantum chemical methods for the study of photochemical processes; in Computational Science and Its Applications – Iccsa 2005, Pt 1 (2005), Vol. 3480, p. 1004. DOI: 10.1007/11424758_104

    Editorial Works

    1. A. J. A. Aquino, M. Barbatti, P. G. Szalay, G. Frenking, Foreword to the Special Issue for Hans Lischka, J. Comput. Chem. 46, e70089 (2025). DOI: 10.1002/jcc.70089 | accepted version

    2. M. Barbatti, A. C. Borin, and S. Ullrich (Eds.), Photoinduced processes in nucleic acids Vol. II: DNA Fragments and Phenomenological Aspects (Springer, 2015). ISBN 978-3-319-13272-3

    3. M. Barbatti, A. C. Borin, and S. Ullrich (Eds.), Photoinduced processes in nucleic acids Vol. I: Nucleobases in the Gas Phase and Solvated (Springer, 2015). ISBN 978-3-319-13371-3

    4. M. Barbatti, H. Köppel, R. Shepard, and P. G. Szalay (Guest eds.), Electron correlation and molecular dynamics for excited states and photochemistry; Chem. Phys. 349 (2008). DOI: 10.1016/j.chemphys.2008.05.017

    Technical documentation

    1. M. Barbatti, Newton-X Documentation; (OSF, June 21, 2019). DOI: 10.17605/OSF.IO/YX26G

    2. M. Ruckenbauer, D. Fazzi, W. Arbelo-González, L. Stojanović, and M. Barbatti, A tutorial for Newton-X; (OSF, June 21, 2019). DOI: 10.17605/OSF.IO/WNZY3

    3. B. Sellner, J. J. Szymczak, F. Plasser, R. Neaman, and M. Barbatti, A tutorial for Columbus (2019). DOI: 10.5281/zenodo.8214323

    Papers on History and Philosophy of Science

    1. M. Barbatti, A Filosofia Natural à Época de Newton (Natural philosophy at Newton’s age); Revista Brasileira de Ensino de Física 21, 153 (1999). Download paper

    2. M. Barbatti, Conceitos Físicos e Metafísicos no Jovem Newton: Uma Leitura do de Gravitatione (Physical and metaphysical concepts for the young Newton); Revista da Sociedade Brasileira de História da Ciência 17, 59 (1997). Download paper

    Opinion Pieces and Popular Science

    1. M. Barbatti, The many answers to the quantum measurement problem; IAI News, 21 June 2024. Link

    2. M. Barbatti, We are not empty; Aeon Magazine, 24 August 2023. Link

    3. M. Barbatti, Scientific authorship in the time of ChatGPT; Chemistry World, 12 April 2023. Link

    Theses

    1. M. O. Bispo, Full Integration of Machine Learning Techniques with Nonadiabatic Molecular Dynamics Simulations, PhD Thesis, M. Barbatti (Adv.) (Aix Marseille University, 2025). DOI: 10.5281/zenodo.18114546

    2. M. T. Hafeez, Unravelling the Excited-State Dynamics of [3.3]Paracyclophane Using Surface Hopping, Master Thesis, L. M. Ibele, and M. Barbatti (Adv.) (Aix Marseille University, 2025). DOI: 10.5281/zenodo.17357795 

    3. A. Al-Jaaidi, Exciton Dynamics in Organic Dyes: DPP as a Case Study, Master Thesis, J. M. Toldo, and M. Barbatti (Adv.) (Aix Marseille University, 2024). DOI: 10.5281/zenodo.13771094

    4. R. S. Mattos, Frozen Gaussian Wavepacket to Perform and Correct Nonadiabatic Mixed Quantum-Classical Dynamics, PhD Thesis, M. Barbatti (Adv.) (Aix Marseille University, 2024). DOI: 10.5281/zenodo.14656143

    5. M. T. Do Casal, Molecular dynamics and electronic structure simulations of photoexcited chromophores in the gas-phase and complex environments, Ph.D. Thesis, M. Barbatti (Adv.) (Aix Marseille Université, 2022). DOI: 10.5281/zenodo.7112809

    6. R. Mansour, Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores, PhD Thesis, M. Barbatti (Adv.) (Aix Marseille Université, 2022). DOI: 10.5281/zenodo.7451091

    7. M. Barbatti, Ultrafast Molecular Dynamics in Excited States Using Mixed Quantum-Classical Approaches, Habilitation Thesis, H. Lischka (Adv.) (University of Vienna, 2007). DOI: 10.5281/zenodo.6979438

    8. M. Barbatti, Formação de Agregados de Hidrogênio em torno de Cátions Atômicos e Moleculares (Formation of Hydrogen Aggregates around Atomic and Molecular Cations), DSc. Thesis, G. Jalbert (Adv.) (Universidade Federal do Rio de Janeiro, 2001). DOI: 10.5281/zenodo.6979417

    9. M. Barbatti, Perda de Energia em Ions Rápidos de Hélio em Germânio e Silício sob Regime de Canalização (Energy Loss of Fast Helium Ions in Germanium and Silicon under Channeling Conditions), MSc Thesis, N. V. de C. Faria (Adv.) (Universidade Federal do Rio de Janeiro, 1997). DOI: 10.5281/zenodo.6979402