- 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. (2022). DOI: 10.1021/acs.jctc.2c00804 SMASH
- 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. (2022).
DOI: 10.1063/5.0113908 SMASH - 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 SMASH - S. Mukherjee and M. Barbatti. Ultrafast internal conversion without energy crossing, Results Chem 4, 100521 (2022).
DOI: 10.1016/j.rechem.2022.100521 SMASH - 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 SMASH
- 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 SMASH
- 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 SMASH
- 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 SMASH - M. Barbatti, Defining the Temperature of an Isolated Molecule, J. Chem. Phys. 156, 204304 (2022).
DOI: 10.1063/5.0090205 SMASH - 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 SMASH - 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 SMASH - 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 SMASH - 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.13624.1 SMASH - 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 SMASH - 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 SMASH - 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 SMASH. - 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 SMASH - 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 SMASH. - 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 SMASH
See other publications by the Light and Molecules group.