Deliverables Open Research Data Pilot (1) Data Management Plan proposal and implementation of standard data formats complying with the H2020 Open Research Data pilot: a data management plan Publications Other (1) A Hessian free method to prevent zero-point energy leakage in classical trajectory simulation Author(s): Saikat Mukherjee, Mario Barbatti Published in: ChemRxiv, 2022 Publisher: Cambridge University Press DOI: 10.26434/chemrxiv-2022-53g43 Peer reviewed articles (17) On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption Author(s): Shuming Bai, Ritam Mansour, Ljiljana Stojanović, Josene M. Toldo, Mario Barbatti Published in: Journal of Molecular Modeling, Issue 26/5, 2020, Page(s) 107, ISSN 1610-2940 Publisher: Springer Verlag DOI: 10.1007/s00894-020-04355-y Molecular excited states through a machine learning lens Author(s): Pavlo O. Dral, Mario Barbatti Published in: Nature Reviews Chemistry, Issue 5, 2021, ISSN 2397-3358 Publisher: Springer Nature DOI: 10.1038/s41570-021-00278-1 Ultrafast internal conversion without energy crossing Author(s): S. Mukherjee and M. Barbatti Published in: Results Chem., Issue 22117156, 2022, Page(s) 100521, ISSN 2211-7156 Publisher: Elsevier DOI: 10.1016/j.rechem.2022.100521 Modeling the heating and cooling of a chromophore after photoexcitation Author(s): E. Ventura, S. Andrade do Monte, M. T. do Casal, M. Pinheiro Jr., J. M. Toldo, M. Barbatti Published in: Phys. Chem. Chem. Phys., Issue 14639076, 2022, Page(s) 9403, ISSN 1463-9076 Publisher: Royal Society of Chemistry DOI: 10.1039/d2cp00686c MLatom 2: An Integrative Platform for Atomistic Machine Learning. Author(s): Dral, Pavlo O.; Ge, Fuchun; Xue, Bao-Xin; Hou, Yi-Fan; Pinheiro, Max; Huang, Jianxing; Barbatti, Mario Published in: Topics in current chemistry, Issue 379, 2021, ISSN 0340-1022 Publisher: Springer Verlag DOI: 10.1007/s41061-021-00339-5 Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine Author(s): R. Mansour, J. M. Toldo, M. Barbatti. Published in: J. Phys. Chem. Lett., Issue 19487185, 2022, Page(s) 6194, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.2c01554 Simulations of molecular photodynamics in long timescales Author(s): Saikat Mukherjee, Max Pinheiro Jr, Baptiste Demoulin, Mario Barbatti Published in: Philosophical Transactions of the Royal Society of London, Series A: Physical Sciences and Engineering, Issue 380, 2022, Page(s) 20200382, ISSN 1364-503X Publisher: Royal Society of London DOI: 10.1098/10.1098/rsta-2020-0382 Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles Author(s): 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 Published in: J. Chem. Theory Comput., Issue 15499618, 2022, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.2c00804 Machine Learning for Absorption Cross Sections Author(s): Bao-Xin Xue, Mario Barbatti, Pavlo O. Dral Published in: The Journal of Physical Chemistry A, Issue 124/35, 2020, Page(s) 7199-7210, ISSN 1089-5639 Publisher: American Chemical Society DOI: 10.1021/acs.jpca.0c05310 Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice Author(s): Mario Barbatti Published in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.1c00012 Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics Author(s): Mario Barbatti Published in: Journal of Chemical Theory and Computation, Issue 16/8, 2020, Page(s) 4849-4856, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.0c00501 Pre-Dewar structure modulates protonated azaindole photodynamics Author(s): R. Mansour, S. Mukherjee, M. Pinheiro Jr, J. A. Noble, C. Jouvet, M. Barbatti Published in: Phys. Chem. Chem. Phys., Issue 14639076, 2022, Page(s) 1234c, ISSN 1463-9076 Publisher: Royal Society of Chemistry DOI: 10.1039/d2cp01056a Trajectory Surface Hopping for a Polarizable Embedding QM/MM Author(s): M. Bondanza, B. Demoulin, F. Lipparini, M. Barbatti, B. Mennucci Published in: J. Phys. Chem. A, Issue 10895639, 2022, Page(s) 6780, ISSN 1089-5639 Publisher: American Chemical Society DOI: 10.1021/acs.jpca.2c04756 Fewest switches surface hopping with Baeck-An couplings Author(s): Mariana T. do Casal; Josene M. Toldo; Max Pinheiro; Mario Barbatti Published in: Open Research Europe, Issue 1, 2021, ISSN 2732-5121 Publisher: F1000 Research Limited DOI: 10.12688/openreseurope.13624.1 Choosing the right molecular machine learning potential Author(s): Max Pinheiro; Fuchun Ge; Nicolas Ferré; Pavlo O. Dral; Mario Barbatti; Mario Barbatti Published in: Chemical Science, Issue 12, 2021, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d1sc03564a Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states Author(s): G. Braun, I. Borges Jr, A. Aquino, H. Lischka, F. Plasser, S. A. do Monte, E. Ventura, S. Mukherjee, M. Barbatti Published in: J. Chem. Phys., Issue 10895639, 2022, ISSN 1089-5639 Publisher: American Chemical Society DOI: 10.1063/5.0113908 A Hessian free method to prevent zero-point energy leakage in classical trajectories Author(s): S. Mukherjee, M. Barbatti Published in: J. Chem. Theory Comp, Issue 15499618, 2022, Page(s) 4109, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.2c00216 Book chapters (1) Excited-state dynamics with machine learning Author(s): L. Zhang, A. Ullah, M. Pinheiro Jr, P. O. Dral, M. Barbatti Published in: Quantum chemistry in the age of machine learning, 2022, Page(s) 329, ISBN 9780323900492 Publisher: Elsevier DOI: 10.1016/b978-0-323-90049-2.00008-1 Non-peer reviewed articles (1) Defining the Temperature of an Isolated Molecule Author(s): Mario Barbatti Published in: Journal of Chemical Physics, 2022, Page(s) accepted, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.26434/chemrxiv-2022-5kr7s-v2 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
