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

Autores: Saikat Mukherjee, Mario Barbatti
Publicado en: ChemRxiv, 2022
Editor: Cambridge University Press
DOI: 10.26434/chemrxiv-2022-53g43

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

Autores: Shuming Bai, Ritam Mansour, Ljiljana Stojanović, Josene M. Toldo, Mario Barbatti
Publicado en: Journal of Molecular Modeling, Edición 26/5, 2020, Página(s) 107, ISSN 1610-2940
Editor: Springer Verlag
DOI: 10.1007/s00894-020-04355-y

Molecular excited states through a machine learning lens

Autores: Pavlo O. Dral, Mario Barbatti
Publicado en: Nature Reviews Chemistry, Edición 5, 2021, ISSN 2397-3358
Editor: Springer Nature
DOI: 10.1038/s41570-021-00278-1

Ultrafast internal conversion without energy crossing

Autores: S. Mukherjee and M. Barbatti
Publicado en: Results Chem., Edición 22117156, 2022, Página(s) 100521, ISSN 2211-7156
Editor: Elsevier
DOI: 10.1016/j.rechem.2022.100521

Modeling the heating and cooling of a chromophore after photoexcitation

Autores: E. Ventura, S. Andrade do Monte, M. T. do Casal, M. Pinheiro Jr., J. M. Toldo, M. Barbatti
Publicado en: Phys. Chem. Chem. Phys., Edición 14639076, 2022, Página(s) 9403, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d2cp00686c

MLatom 2: An Integrative Platform for Atomistic Machine Learning.

Autores: Dral, Pavlo O.; Ge, Fuchun; Xue, Bao-Xin; Hou, Yi-Fan; Pinheiro, Max; Huang, Jianxing; Barbatti, Mario
Publicado en: Topics in current chemistry, Edición 379, 2021, ISSN 0340-1022
Editor: Springer Verlag
DOI: 10.1007/s41061-021-00339-5

Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine

Autores: R. Mansour, J. M. Toldo, M. Barbatti.
Publicado en: J. Phys. Chem. Lett., Edición 19487185, 2022, Página(s) 6194, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.2c01554

Simulations of molecular photodynamics in long timescales

Autores: Saikat Mukherjee, Max Pinheiro Jr, Baptiste Demoulin, Mario Barbatti
Publicado en: Philosophical Transactions of the Royal Society of London, Series A: Physical Sciences and Engineering, Edición 380, 2022, Página(s) 20200382, ISSN 1364-503X
Editor: Royal Society of London
DOI: 10.1098/10.1098/rsta-2020-0382

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Autores: 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
Publicado en: J. Chem. Theory Comput., Edición 15499618, 2022, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c00804

Machine Learning for Absorption Cross Sections

Autores: Bao-Xin Xue, Mario Barbatti, Pavlo O. Dral
Publicado en: The Journal of Physical Chemistry A, Edición 124/35, 2020, Página(s) 7199-7210, ISSN 1089-5639
Editor: 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

Autores: Mario Barbatti
Publicado en: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.1c00012

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Autores: Mario Barbatti
Publicado en: Journal of Chemical Theory and Computation, Edición 16/8, 2020, Página(s) 4849-4856, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c00501

Pre-Dewar structure modulates protonated azaindole photodynamics

Autores: R. Mansour, S. Mukherjee, M. Pinheiro Jr, J. A. Noble, C. Jouvet, M. Barbatti
Publicado en: Phys. Chem. Chem. Phys., Edición 14639076, 2022, Página(s) 1234c, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d2cp01056a

Trajectory Surface Hopping for a Polarizable Embedding QM/MM

Autores: M. Bondanza, B. Demoulin, F. Lipparini, M. Barbatti, B. Mennucci
Publicado en: J. Phys. Chem. A, Edición 10895639, 2022, Página(s) 6780, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.2c04756

Fewest switches surface hopping with Baeck-An couplings

Autores: Mariana T. do Casal; Josene M. Toldo; Max Pinheiro; Mario Barbatti
Publicado en: Open Research Europe, Edición 1, 2021, ISSN 2732-5121
Editor: F1000 Research Limited
DOI: 10.12688/openreseurope.13624.1

Choosing the right molecular machine learning potential

Autores: Max Pinheiro; Fuchun Ge; Nicolas Ferré; Pavlo O. Dral; Mario Barbatti; Mario Barbatti
Publicado en: Chemical Science, Edición 12, 2021, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d1sc03564a

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Autores: G. Braun, I. Borges Jr, A. Aquino, H. Lischka, F. Plasser, S. A. do Monte, E. Ventura, S. Mukherjee, M. Barbatti
Publicado en: J. Chem. Phys., Edición 10895639, 2022, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1063/5.0113908

A Hessian free method to prevent zero-point energy leakage in classical trajectories

Autores: S. Mukherjee, M. Barbatti
Publicado en: J. Chem. Theory Comp, Edición 15499618, 2022, Página(s) 4109, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c00216

Excited-state dynamics with machine learning

Autores: L. Zhang, A. Ullah, M. Pinheiro Jr, P. O. Dral, M. Barbatti
Publicado en: Quantum chemistry in the age of machine learning, 2022, Página(s) 329, ISBN 9780323900492
Editor: Elsevier
DOI: 10.1016/b978-0-323-90049-2.00008-1

Defining the Temperature of an Isolated Molecule

Autores: Mario Barbatti
Publicado en: Journal of Chemical Physics, 2022, Página(s) accepted, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.26434/chemrxiv-2022-5kr7s-v2

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