Datasets

  1. 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, Dataset, Zenodo (2024). 10.5281/zenodo.10662306
    Associated publication, DOI: 10.1063/5.0203636
  2. J. M. Toldo, Recommendations for velocity adjustment in surface hopping, Dataset, Zenodo (2023). 10.5281/zenodo.10024333
    Associated publication: 10.1021/acs.jctc.3c01159

  3. S. Mukherjee, M. Kar, M. Bhati, X. Gao, M. Barbatti, On the short and long phosphorescence lifetimes of aromatic carbonyls, Dataset, figshare (2023). 10.6084/m9.figshare.22277548.v1
    Associated publication, DOI: 10.1007/s00214-023-03020-w

  4. G. Braun, I. Borges Jr, A. J. A. Aquino, H. Lischka, F. Plasser, S. Andrade do Monte, E. Ventura, S. Mukherjee, M. Barbatti, Pyrene fluorescence data obtained by nonadiabatic dynamics calculations, Dataset, Zenodo (2022). DOI: 10.5281/zenodo.6807624
    Associated publication, DOI: 10.1063/5.0113908

  5. M. Pinheiro Jr, S. Zhang, P. O. Dral, M. Barbatti, WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets, Dataset, Zenodo (2022). DOI: 10.5281/zenodo.7032334 | Interactive version
    Associated publication, DOI: 10.26434/chemrxiv-2022-zmg55

  6. R. Mansour, J. M. Toldo, M. Barbatti, DC-FSSH dynamics results for anti and syn conformers of adenosine, Dataset, figshare (2022). DOI: 10.6084/m9.figshare.19794130.v1
    Associated publication, DOI: 10.1021/acs.jpclett.2c01554

  7. R. Mansour, S. Mukherjee, M. Pinheiro Jr, M. Barbatti, FSSH dynamics results for 6 and 7 protonated azaindoles, Dataset, figshare (2022). DOI: 10.6084/m9.figshare.19448165.v3
    Associated publication, DOI: 10.1039/D2CP01056A

  8. M. Pinheiro Jr, S. Mukherjee, M. Barbatti, Cartesian coordinates of 7-AIH+ (cc-pVDZ), Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14823126.v2
    Associated publication, DOI:10.1039/D2CP01056A

  9. M. Pinheiro Jr, S. Mukherjee, M. Barbatti, Azaindole Nonadiabatic Dynamics Dataset, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.c.5478270
    Associated publication, DOI: 10.1039/D2CP01056A

  10. M. Pinheiro Jr, M. Mithun, M. Barbatti, PSB4 Nonadiabatic Dynamics Dataset, Dataset, figshare (2022). DOI: 10.6084/m9.figshare.c.5889632.v2
    Associated publication, DOI:

  11. E. Ventura, S. Andrade do Monte, M. T. do Casal, M. Pinheiro, Jr., J. M. Toldo, M. Barbatti, QM/MM nonadiabatic trajectories for cytosine in argon, benzene and water, Dataset, Zenodo (2022). DOI: 10.5281/zenodo.5883863
    Associated publication, DOI: 10.1039/D2CP00686C 

  12. M. Pinheiro Jr, F. Ge, N. Ferré, P. O. Dral, M. Barbatti, Choosing the right molecular machine learning potential, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.c.2878631.v1 | Interactive version
    Associated publication, DOI: 10.1039/D1SC03564A

  13. M. Barbatti, Ethylene DC-FSSH: Momentum Adjustment, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.13522856.v2
    Associated publication, DOI: 10.1021/acs.jctc.1c00012

  14. M. Barbatti, Ethylene DC-FSSH: TD-BA, Dataset, FigShare (2021). DOI: 10.6084/m9.figshare.14010311.v1
    Associated publication, DOI: 10.12688/openreseurope.13624.2

  15. M. T. do Casal, J. M. Toldo, M. Pinheiro Jr, M. Barbatti, Fulvene DC-FSSH, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14446998.v1
    Associated publication, DOI: 10.12688/openreseurope.13624.2

  16. M. Pinheiro Jr, S. Mukherjee, M. Barbatti, SBH trajectories data, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14873094.v1
    Associated publication, DOI: 10.1098/rsta.2020.0382

  17. S. Mukherjee, MCTDH and ML-MCTDH simulation Data for SBH model, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14869089.v1
    Associated publication, DOI: 10.1098/rsta.2020.0382

  18. 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, Experimental Crystal Structure Determination, Dataset, CCDC 1985470 (2020). DOI: 10.5517/ccdc.csd.cc24n1f9
    Associated publication, DOI: 10.1002/anie.202003504

  19. T. T. Abiola, N. d. N. Rodrigues, C. Ho, D. J. L. Coxon, M. D. Horbury, J. M. Toldo, M. T. do Casal, B. Rioux, C. Peyrot, M. M. Mention, P. Balaguer, M. Barbatti, F. Allais, V. G. Stavros, New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic, Dataset, Zenodo (2020). DOI: 10.5281/zenodo.4321973
    Associated publication, DOI: DOI: 10.1021/acs.jpclett.0c03004

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