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

Project Information

SubNano

Grant agreement ID: 832237

DOI

10.3030/832237

Project closed

EC signature date 30 April 2019

Start date 1 September 2019

End date 31 August 2024

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 2 498 937,50

EU contribution

€ 2 498 937,50

Coordinated by

UNIVERSITE D'AIX MARSEILLE
France

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

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

Peer reviewed articles (34)

MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods

Author(s): Lina Zhang, Sebastian V. Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 5043-5057, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00468

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, M. Barbatti
Published in: Results Chem., Issue 4, 2022, Page(s) 100521, ISSN 2211-7156
Publisher: Elsevier
DOI: 10.1016/j.rechem.2022.100521

Recommendations for Velocity Adjustment in Surface Hopping

Author(s): Josene M Toldo, Rafael S Mattos, Max Pinheiro Jr, Saikat Mukherjee, Mario Barbatti
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01159

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

Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods

Author(s): Saikat Mukherjee, Rafael S Mattos, Josene M Toldo, Hans Lischka, Mario Barbatti
Published in: Journal of Chemical Physics, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0203636

Gravitationally-induced Wave-function Collapse Time for Molecules

Author(s): Anderson Alves Tomaz, Rafael Souza Mattos, Mario Barbatti
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 20785-20798, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2024-2wg0k-v2

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

Unexpected Longer T1 Lifetime of 6-Sulfur Guanine than 6-Selenium Guanine: Solvent Effect from Hydrogen Bond to Brake the Triplet Decay

Author(s): Shaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma, Mario Barbatti, Shuming Bai
Published in: Physical Chemistry Chemical Physics, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp00875h

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

Gravitationally-induced wave function collapse time for molecules

Author(s): Anderson A. Tomaz, Rafael S. Mattos, Mario Barbatti
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 20785-20798, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp02364a

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

Author(s): Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01203

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

On the short and long phosphorescence lifetimes of aromatic carbonyls

Author(s): Saikat Mukherjee, Moumita Kar, Mansi Bhati, Xing Gao, Mario Barbatti
Published in: Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Publisher: Springer
DOI: 10.1007/s00214-023-03020-w

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

Classification of doubly excited molecularelectronic states

Author(s): Mariana T Do Casal, Josene M Toldo, Mario Barbatti, Felix Plasser
Published in: Chemical Science, 2023, ISSN 2041-6539
Publisher: RSC
DOI: 10.1039/d2sc06990c

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

Surface hopping modeling of charge and energy transfer in active environments

Author(s): Josene M Toldo, Mariana T Do Casal, Elizete Ventura, Silmar A Do Monte, Mario Barbatti
Published in: Physical Chemistry Chemical Physics, 2023, ISSN 1463-9084
Publisher: RSC
DOI: 10.1039/d3cp00247k

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

Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy

Author(s): Jack Dalton, Josene M. Toldo, Florent Allais, Mario Barbatti, and Vasilios G. Stavros
Published in: Journal of Physical Chemistry Letters, 2023, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02134

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 simple approach to rotationally invariant machine learning of a vector quantity

Author(s): Jakub Martinka, Marek Pederzoli, Mario Barbatti, Pavlo O. Dral, Jiří Pittner
Published in: The Journal of Chemical Physics, Issue 161, 2024, Page(s) 174104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0230176

Quantum Dynamics from Classical Trajectories

Author(s): Rafael S. Mattos, Saikat Mukherjee, Mario Barbatti
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 7728–7743, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00783

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

Photoisomerization pathways of <i>trans</i>-resveratrol

Author(s): Mariana Yoshinaga, Josene M. Toldo, Willian R. Rocha, Mario Barbatti
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 24179-24188, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp02373k

Temperature effects on the internal conversion of excited adenine and adenosine

Author(s): Ritam Mansour, Josene M Toldo, Saikat Mukherjee, Max Pinheiro Jr, Mario Barbatti
Published in: Physical Chemistry Chemical Physics, 2023, ISSN 1463-9084
Publisher: RSC
DOI: 10.1039/d3cp03234e

WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

Author(s): Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Published in: Scientific Data, 2023, ISSN 2052-4463
Publisher: Nature
DOI: 10.1038/s41597-023-01998-3

Other (2)

We are not empty

Author(s): Mario Barbatti
Published in: Aeon Magazine, 2023
Publisher: Aeon Media Group Ltd.

The Many Answers to the Quantum Measurement Problem

Author(s): Mario Barbatti
Published in: IAI News, 2024
Publisher: The Institute of Art and Ideas

Non-peer reviewed articles (8)

Conformational Dynamics of the Pyrene Excimer

Author(s): Giovanni Parolin, Bidhan Chandra Garain, Saikat Mukherjee, Giovanni Granucci, Stefano Corni, Mario Barbatti
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2024-8hwr5

Towards Increased Crop Yields with Molecular Heater Technology

Author(s): Vasilios Stavros, Jack Woolley, Natercia Rodrigues, Josene Toldo, Benjamin Rioux, Chris Groves, Xandra Schrama, Jimmy Alarcan, Temitope Abiola, Matthieu Mention, Mariana Casal, Simon Greenough, Wybren Jan Buma, Michael Ashfold, Albert Braeuning, Teun Munnik, Keara Franklin, Florent Allais, Mario Barbatti
Published in: Research Square, 2024, ISSN 2693-5015
Publisher: Research Square Platform LLC
DOI: 10.21203/rs.3.rs-3466431/v1

Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

Author(s): Rafael Souza Mattos, Saikat Mukherjee, Mario Barbatti
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2024-c2l4j

Assessing Nonadiabatic Dynamics Methods in Long Timescales

Author(s): SAIKAT MUKHERJEE, Yorick Lassmann, Rafael S. Mattos, Baptiste Demoulin, Basile F. E. Curchod, Mario Barbatti
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2024-j7xxl

Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

Author(s): Matheus O. Bispo, Mario Barbatti
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2024-sqf2v

ULaMDyn: Enhancing Excited-State Dynamics Analysis Through Streamlined Unsupervised Learning

Author(s): Max Pinheiro Jr., Matheus O. Bispo, Rafael S. Mattos, Mariana Telles do Casal, Bidhan Chandra Garain, Josene M. Toldo, Saikat Mukherjee, Mario Barbatti
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2024-32h0p

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

Author(s): Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2024-dtc1w

Ultrafast Dynamics of Diketopyrrolopyrrole (DPP) Dimers

Author(s): Ali Al-Jaaidi, Josene M. Toldo, Mario Barbatti
Published in: ChemRxiv, 2024, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2024-8k5qd

Thesis and dissertations (1)

Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores

Author(s): Ritam Mansour
Published in: PhD Thesis, 2022
Publisher: Aix Marseille University
DOI: 10.5281/zenodo.7451091

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