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Computational Photochemistry in the Long Timescale: Sub-ns Photoprocesses in DNA

Deliverables

Data Management Plan

proposal and implementation of standard data formats complying with the H2020 Open Research Data pilot: a data management plan

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Publications

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

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, 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, 5, 2021, ISSN 2397-3358
Publisher: Springer Nature
DOI: 10.1038/s41570-021-00278-1

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, 379, 2021, ISSN 0340-1022
Publisher: Springer Verlag
DOI: 10.1007/s41061-021-00339-5

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, 380, 2022, Page(s) 20200382, ISSN 1364-503X
Publisher: Royal Society of London
DOI: 10.1098/10.1098/rsta-2020-0382

Machine Learning for Absorption Cross Sections

Author(s): Bao-Xin Xue, Mario Barbatti, Pavlo O. Dral
Published in: The Journal of Physical Chemistry A, 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, 16/8, 2020, Page(s) 4849-4856, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00501

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, 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, 12, 2021, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc03564a

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