Publications

Table of Contents

    Recent preprints

    1. 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, ChemRxiv (2024). 10.26434/chemrxiv-2024-32h0p
    2. R. S. Mattos, S. Mukherjee, M. Barbatti, Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics, ChemRxiv (2024). 10.26434/chemrxiv-2024-c2l4
    3. 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, ChemRxiv (2024). 10.26434/chemrxiv-2024-dtc1w-v2
    4. V. Stavros, J. Woolley, N. Rodrigues, J. Toldo, B. Rioux, C. Groves, X. Schrama, J. Alarcan, T. Abiola, M. Mention, M. Casal, S. Greenough, W. J. Buma, M. Ashfold, A. Braeuning, T. Munnik, K. Franklin, F. Allais, M. Barbatti, Towards Increased Crop Yields with Molecular Heater Technology, Research Square (2023). 10.21203/rs.3.rs-3466431/v1

    Papers

      1. A. Al-Jaaidi, J. M. Toldo, M. Barbatti, Ultrafast Dynamics of Diketopyrrolopyrrole Dimers, J. Comput. Chem. 46, e27547 (2025). 10.1002/jcc.27547

      2. 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. (2024). 10.1021/acs.jctc.4c01349

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

      4. G. Parolin, B. C. Garain, S. Mukherjee, G. Granucci, S. Corni, M. Barbatti, Conformational Dynamics of the Pyrene Excimer, Phys. Chem. Chem. Phys. (2024). 10.1039/D4CP03947E

      5. 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

      6. 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

      7. 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

      8. 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

      9. 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

      10. 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

      11. 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

      12. 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

      13. 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

      14. 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

      15. 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

      16. 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

      17. 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

      18. 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

      19. 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

      20. 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

      21. 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

      22. 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

      23. 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

      24. 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

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

      26. 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

      27. 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

      28. 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

      29. 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

      30. 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

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

      32. 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

      33. 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

      34. 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

      35. 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

      36. 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  

      37. 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  

      38. 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  

      39. 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

      40. 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  

      41. 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  

      42. 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  

      43. 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. DOI:10.1063/5.0033272 (2021).

      44. 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 (2020). DOI: 10.1021/acs.jpclett.0c03004

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

      46. B.-X. Xue, M. Barbatti, P. O. Dral, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 124, 7199. DOI:10.1021/acs.jpca.0c05310 

      47. 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  

      48. 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 

      49. 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

      50. 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

      51. 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

      52. 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 

      53. 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

      54. 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 

      55. 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 

      56. 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

      57. 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

      58. 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

      59. 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 

      60. 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 

      61. 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 

      62. 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 

      63. 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 

      64. 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 

      65. 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 

      66. 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 

      67. 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 

      68. 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

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

      70. 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

      71. 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

      72. 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 (50 free copies) 

      73. 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 

      74. 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 

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

      76. 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 

      77. 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 

      78. 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 

      79.  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 

      80. 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 

      81. 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 (50 free copies) 

      82. 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 

      83. 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 

      84. 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 

      85. 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 

      86. 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 

      87. 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 

      88. 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 

      89. 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 

      90. 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 

      91. 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 

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

      93. 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 

      94. 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 

      95. 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 

      96. 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 

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

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

      99. 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 

      100. 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 

      101. 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 

      102. 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 

      103. 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 

      104. 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 

      105. 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

      106. 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 

      107. 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

      108. 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

      109. 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

      110. 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

      111. 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

      112. 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

      113. 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

      114. 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

      115. 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

      116. 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

      117. 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

      118. 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

      119. 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

      120. 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

      121. 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

      122. 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

      123. 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

      124. 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

      125. M. Barbatti and S. Ullrich, Ionization potentials of adenine along the internal conversion pathways; Phys. Chem. Chem. Phys. 13, 15492 (2011). http://sci-hub.tw/10.1039/C1CP21350D

      126. 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). http://sci-hub.tw/10.1021/jp2013094

      127. 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

      128. 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

      129. 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

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

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

      132. 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

      133. 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

      134. 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

      135. 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

      136. 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

      137. 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

      138. 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

      139. 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

      140. 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

      141. 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

      142. 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

      143. 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

      144. 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

      145. 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

      146. 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

      147. 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

      148. 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

      149. 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

      150. 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

      151. 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

      152. 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

      153. 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

      154. 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

      155. 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

      156. 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

      157. 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

      158. 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

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

      160. 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

      161. 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

      162. 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

      163. 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

      164. 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

      165. 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

      166. 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

      167. 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

      168. 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

      169. 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

      170. 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

      171. 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

      172. 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

      173. 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

      174. 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

      175. 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

      176. 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

      177. 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

      178. 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

      179. 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

      180. 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

      181. 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

      182. 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

      183. 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+

      184. 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

      185. 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

      186. 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

      187. 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

      188. 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

      189. 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

      190. 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

      191. 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

      192. 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

      193. 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

      194. 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

      195. 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

      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. 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

      2. 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

      3. 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. A. Al-Jaaidi, Exciton Dynamics in Organic Dyes: DPP as a Case Study; Master Thesis, Advisors: J. M. Toldo and M. Barbatti (Aix-Marseille Université, 2024). DOI: 10.5281/zenodo.13771095

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

      3. R. Mansour. Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores; Ph.D. Thesis, Advisor: M. Barbatti (Aix-Marseille Université, Marseille, 2022). DOI: 10.5281/zenodo.7451091

      4. M. Barbatti, Ultrafast Molecular Dynamics in Excited States Using Mixed Quantum-Classical Approaches;  Habilitation Thesis (University of Vienna, Vienna, 2008). DOI: 10.5281/zenodo.6979438

      5. M. Barbatti, “Formação de agregados de hidrogênio em torno de cátions atômicos e moleculares” (Formation of hydrogen clusters around atomic and molecular cations); Ph.D. Thesis, advisor: G. Jalbert (UFRJ, Rio de Janeiro, 2001). DOI: 10.5281/zenodo.6979417

      6. M. Barbatti, “Perda de Energia de Ions Rápidos de Hélio em Germânio e Silício sob Regime de Canalização” (Energy loss of fast ionic He channeled into Ge and Si crystals); MSc. Thesis, advisor: N. V. de Castro Faria (UFRJ, Rio de Janeiro, 1997). DOI: 10.5281/zenodo.6979402

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