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

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, 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

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

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

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