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

Información del proyecto

SubNano

Identificador del acuerdo de subvención: 832237

DOI

10.3030/832237

Proyecto cerrado

Fecha de la firma de la CE 30 Abril 2019

Fecha de inicio 1 Septiembre 2019

Fecha de finalización 31 Agosto 2024

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 2 498 937,50

Aportación de la UE

€ 2 498 937,50

Coordinado por

UNIVERSITE D'AIX MARSEILLE
France

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Resultado final

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

Publicaciones

Peer reviewed articles (34)

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

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

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, M. Barbatti
Publicado en: Results Chem., Edición 4, 2022, Página(s) 100521, ISSN 2211-7156
Editor: Elsevier
DOI: 10.1016/j.rechem.2022.100521

Recommendations for Velocity Adjustment in Surface Hopping

Autores: Josene M Toldo, Rafael S Mattos, Max Pinheiro Jr, Saikat Mukherjee, Mario Barbatti
Publicado en: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c01159

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

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

Autores: Saikat Mukherjee, Rafael S Mattos, Josene M Toldo, Hans Lischka, Mario Barbatti
Publicado en: Journal of Chemical Physics, 2024, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0203636

Gravitationally-induced Wave-function Collapse Time for Molecules

Autores: Anderson Alves Tomaz, Rafael Souza Mattos, Mario Barbatti
Publicado en: Physical Chemistry Chemical Physics, Edición 26, 2024, Página(s) 20785-20798, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2024-2wg0k-v2

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

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

Autores: Shaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma, Mario Barbatti, Shuming Bai
Publicado en: Physical Chemistry Chemical Physics, 2024, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d4cp00875h

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

Gravitationally-induced wave function collapse time for molecules

Autores: Anderson A. Tomaz, Rafael S. Mattos, Mario Barbatti
Publicado en: Physical Chemistry Chemical Physics, Edición 26, 2024, Página(s) 20785-20798, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d4cp02364a

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

Autores: 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
Publicado en: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editor: 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

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

On the short and long phosphorescence lifetimes of aromatic carbonyls

Autores: Saikat Mukherjee, Moumita Kar, Mansi Bhati, Xing Gao, Mario Barbatti
Publicado en: Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Editor: Springer
DOI: 10.1007/s00214-023-03020-w

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

Classification of doubly excited molecularelectronic states

Autores: Mariana T Do Casal, Josene M Toldo, Mario Barbatti, Felix Plasser
Publicado en: Chemical Science, 2023, ISSN 2041-6539
Editor: RSC
DOI: 10.1039/d2sc06990c

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

Surface hopping modeling of charge and energy transfer in active environments

Autores: Josene M Toldo, Mariana T Do Casal, Elizete Ventura, Silmar A Do Monte, Mario Barbatti
Publicado en: Physical Chemistry Chemical Physics, 2023, ISSN 1463-9084
Editor: RSC
DOI: 10.1039/d3cp00247k

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

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

Autores: Jack Dalton, Josene M. Toldo, Florent Allais, Mario Barbatti, and Vasilios G. Stavros
Publicado en: Journal of Physical Chemistry Letters, 2023, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02134

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 simple approach to rotationally invariant machine learning of a vector quantity

Autores: Jakub Martinka, Marek Pederzoli, Mario Barbatti, Pavlo O. Dral, Jiří Pittner
Publicado en: The Journal of Chemical Physics, Edición 161, 2024, Página(s) 174104, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0230176

Quantum Dynamics from Classical Trajectories

Autores: Rafael S. Mattos, Saikat Mukherjee, Mario Barbatti
Publicado en: Journal of Chemical Theory and Computation, Edición 20, 2024, Página(s) 7728–7743, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c00783

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

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

Autores: Mariana Yoshinaga, Josene M. Toldo, Willian R. Rocha, Mario Barbatti
Publicado en: Physical Chemistry Chemical Physics, Edición 26, 2024, Página(s) 24179-24188, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d4cp02373k

Temperature effects on the internal conversion of excited adenine and adenosine

Autores: Ritam Mansour, Josene M Toldo, Saikat Mukherjee, Max Pinheiro Jr, Mario Barbatti
Publicado en: Physical Chemistry Chemical Physics, 2023, ISSN 1463-9084
Editor: RSC
DOI: 10.1039/d3cp03234e

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

Autores: Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Publicado en: Scientific Data, 2023, ISSN 2052-4463
Editor: Nature
DOI: 10.1038/s41597-023-01998-3

Other (2)

We are not empty

Autores: Mario Barbatti
Publicado en: Aeon Magazine, 2023
Editor: Aeon Media Group Ltd.

The Many Answers to the Quantum Measurement Problem

Autores: Mario Barbatti
Publicado en: IAI News, 2024
Editor: The Institute of Art and Ideas

Non-peer reviewed articles (8)

Conformational Dynamics of the Pyrene Excimer

Autores: Giovanni Parolin, Bidhan Chandra Garain, Saikat Mukherjee, Giovanni Granucci, Stefano Corni, Mario Barbatti
Publicado en: ChemRxiv, 2024, ISSN 2573-2293
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2024-8hwr5

Towards Increased Crop Yields with Molecular Heater Technology

Autores: 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
Publicado en: Research Square, 2024, ISSN 2693-5015
Editor: Research Square Platform LLC
DOI: 10.21203/rs.3.rs-3466431/v1

Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

Autores: Rafael Souza Mattos, Saikat Mukherjee, Mario Barbatti
Publicado en: ChemRxiv, 2024, ISSN 2573-2293
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2024-c2l4j

Assessing Nonadiabatic Dynamics Methods in Long Timescales

Autores: SAIKAT MUKHERJEE, Yorick Lassmann, Rafael S. Mattos, Baptiste Demoulin, Basile F. E. Curchod, Mario Barbatti
Publicado en: ChemRxiv, 2024, ISSN 2573-2293
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2024-j7xxl

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

Autores: Matheus O. Bispo, Mario Barbatti
Publicado en: ChemRxiv, 2024, ISSN 2573-2293
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2024-sqf2v

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

Autores: Max Pinheiro Jr., Matheus O. Bispo, Rafael S. Mattos, Mariana Telles do Casal, Bidhan Chandra Garain, Josene M. Toldo, Saikat Mukherjee, Mario Barbatti
Publicado en: ChemRxiv, 2024, ISSN 2573-2293
Editor: 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

Autores: Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral
Publicado en: ChemRxiv, 2024, ISSN 2573-2293
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2024-dtc1w

Ultrafast Dynamics of Diketopyrrolopyrrole (DPP) Dimers

Autores: Ali Al-Jaaidi, Josene M. Toldo, Mario Barbatti
Publicado en: ChemRxiv, 2024, ISSN 2573-2293
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2024-8k5qd

Thesis and dissertations (1)

Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores

Autores: Ritam Mansour
Publicado en: PhD Thesis, 2022
Editor: Aix Marseille University
DOI: 10.5281/zenodo.7451091

Book chapters (1)

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