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

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

Autori: Lina Zhang, Sebastian V. Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 5043-5057, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00468

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

Autori: Shuming Bai, Ritam Mansour, Ljiljana Stojanović, Josene M. Toldo, Mario Barbatti
Pubblicato in: Journal of Molecular Modeling, Numero 26/5, 2020, Pagina/e 107, ISSN 1610-2940
Editore: Springer Verlag
DOI: 10.1007/s00894-020-04355-y

Molecular excited states through a machine learning lens

Autori: Pavlo O. Dral, Mario Barbatti
Pubblicato in: Nature Reviews Chemistry, Numero 5, 2021, ISSN 2397-3358
Editore: Springer Nature
DOI: 10.1038/s41570-021-00278-1

Ultrafast internal conversion without energy crossing

Autori: S. Mukherjee, M. Barbatti
Pubblicato in: Results Chem., Numero 4, 2022, Pagina/e 100521, ISSN 2211-7156
Editore: Elsevier
DOI: 10.1016/j.rechem.2022.100521

Recommendations for Velocity Adjustment in Surface Hopping

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

Modeling the heating and cooling of a chromophore after photoexcitation

Autori: E. Ventura, S. Andrade do Monte, M. T. do Casal, M. Pinheiro Jr., J. M. Toldo, M. Barbatti
Pubblicato in: Phys. Chem. Chem. Phys., Numero 14639076, 2022, Pagina/e 9403, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d2cp00686c

MLatom 2: An Integrative Platform for Atomistic Machine Learning.

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

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

Autori: R. Mansour, J. M. Toldo, M. Barbatti.
Pubblicato in: J. Phys. Chem. Lett., Numero 19487185, 2022, Pagina/e 6194, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.2c01554

Simulations of molecular photodynamics in long timescales

Autori: Saikat Mukherjee, Max Pinheiro Jr, Baptiste Demoulin, Mario Barbatti
Pubblicato in: Philosophical Transactions of the Royal Society of London, Series A: Physical Sciences and Engineering, Numero 380, 2022, Pagina/e 20200382, ISSN 1364-503X
Editore: 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

Autori: Saikat Mukherjee, Rafael S Mattos, Josene M Toldo, Hans Lischka, Mario Barbatti
Pubblicato in: Journal of Chemical Physics, 2024, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0203636

Gravitationally-induced Wave-function Collapse Time for Molecules

Autori: Anderson Alves Tomaz, Rafael Souza Mattos, Mario Barbatti
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 20785-20798, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2024-2wg0k-v2

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

Autori: 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
Pubblicato in: J. Chem. Theory Comput., Numero 15499618, 2022, ISSN 1549-9618
Editore: 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

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

Machine Learning for Absorption Cross Sections

Autori: Bao-Xin Xue, Mario Barbatti, Pavlo O. Dral
Pubblicato in: The Journal of Physical Chemistry A, Numero 124/35, 2020, Pagina/e 7199-7210, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.0c05310

Gravitationally-induced wave function collapse time for molecules

Autori: Anderson A. Tomaz, Rafael S. Mattos, Mario Barbatti
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 20785-20798, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d4cp02364a

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

Autori: 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
Pubblicato in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editore: 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

Autori: Mario Barbatti
Pubblicato in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00012

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Autori: Mario Barbatti
Pubblicato in: Journal of Chemical Theory and Computation, Numero 16/8, 2020, Pagina/e 4849-4856, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00501

On the short and long phosphorescence lifetimes of aromatic carbonyls

Autori: Saikat Mukherjee, Moumita Kar, Mansi Bhati, Xing Gao, Mario Barbatti
Pubblicato in: Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Editore: Springer
DOI: 10.1007/s00214-023-03020-w

Defining the Temperature of an Isolated Molecule

Autori: Mario Barbatti
Pubblicato in: Journal of Chemical Physics, 2022, Pagina/e accepted, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.26434/chemrxiv-2022-5kr7s-v2

Classification of doubly excited molecularelectronic states

Autori: Mariana T Do Casal, Josene M Toldo, Mario Barbatti, Felix Plasser
Pubblicato in: Chemical Science, 2023, ISSN 2041-6539
Editore: RSC
DOI: 10.1039/d2sc06990c

Pre-Dewar structure modulates protonated azaindole photodynamics

Autori: R. Mansour, S. Mukherjee, M. Pinheiro Jr, J. A. Noble, C. Jouvet, M. Barbatti
Pubblicato in: Phys. Chem. Chem. Phys., Numero 14639076, 2022, Pagina/e 1234c, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d2cp01056a

Surface hopping modeling of charge and energy transfer in active environments

Autori: Josene M Toldo, Mariana T Do Casal, Elizete Ventura, Silmar A Do Monte, Mario Barbatti
Pubblicato in: Physical Chemistry Chemical Physics, 2023, ISSN 1463-9084
Editore: RSC
DOI: 10.1039/d3cp00247k

Trajectory Surface Hopping for a Polarizable Embedding QM/MM

Autori: M. Bondanza, B. Demoulin, F. Lipparini, M. Barbatti, B. Mennucci
Pubblicato in: J. Phys. Chem. A, Numero 10895639, 2022, Pagina/e 6780, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.2c04756

Fewest switches surface hopping with Baeck-An couplings

Autori: Mariana T. do Casal; Josene M. Toldo; Max Pinheiro; Mario Barbatti
Pubblicato in: Open Research Europe, Numero 1, 2021, ISSN 2732-5121
Editore: F1000 Research Limited
DOI: 10.12688/openreseurope.13624.1

Choosing the right molecular machine learning potential

Autori: Max Pinheiro; Fuchun Ge; Nicolas Ferré; Pavlo O. Dral; Mario Barbatti; Mario Barbatti
Pubblicato in: Chemical Science, Numero 12, 2021, ISSN 2041-6520
Editore: 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

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

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

Autori: G. Braun, I. Borges Jr, A. Aquino, H. Lischka, F. Plasser, S. A. do Monte, E. Ventura, S. Mukherjee, M. Barbatti
Pubblicato in: J. Chem. Phys., Numero 10895639, 2022, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1063/5.0113908

A simple approach to rotationally invariant machine learning of a vector quantity

Autori: Jakub Martinka, Marek Pederzoli, Mario Barbatti, Pavlo O. Dral, Jiří Pittner
Pubblicato in: The Journal of Chemical Physics, Numero 161, 2024, Pagina/e 174104, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0230176

Quantum Dynamics from Classical Trajectories

Autori: Rafael S. Mattos, Saikat Mukherjee, Mario Barbatti
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 7728–7743, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00783

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

Autori: S. Mukherjee, M. Barbatti
Pubblicato in: J. Chem. Theory Comp, Numero 15499618, 2022, Pagina/e 4109, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00216

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

Autori: Mariana Yoshinaga, Josene M. Toldo, Willian R. Rocha, Mario Barbatti
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 24179-24188, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d4cp02373k

Temperature effects on the internal conversion of excited adenine and adenosine

Autori: Ritam Mansour, Josene M Toldo, Saikat Mukherjee, Max Pinheiro Jr, Mario Barbatti
Pubblicato in: Physical Chemistry Chemical Physics, 2023, ISSN 1463-9084
Editore: RSC
DOI: 10.1039/d3cp03234e

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

Autori: Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Pubblicato in: Scientific Data, 2023, ISSN 2052-4463
Editore: Nature
DOI: 10.1038/s41597-023-01998-3

We are not empty

Autori: Mario Barbatti
Pubblicato in: Aeon Magazine, 2023
Editore: Aeon Media Group Ltd.

The Many Answers to the Quantum Measurement Problem

Autori: Mario Barbatti
Pubblicato in: IAI News, 2024
Editore: The Institute of Art and Ideas

Conformational Dynamics of the Pyrene Excimer

Autori: Giovanni Parolin, Bidhan Chandra Garain, Saikat Mukherjee, Giovanni Granucci, Stefano Corni, Mario Barbatti
Pubblicato in: ChemRxiv, 2024, ISSN 2573-2293
Editore: ChemRxiv
DOI: 10.26434/chemrxiv-2024-8hwr5

Towards Increased Crop Yields with Molecular Heater Technology

Autori: 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
Pubblicato in: Research Square, 2024, ISSN 2693-5015
Editore: Research Square Platform LLC
DOI: 10.21203/rs.3.rs-3466431/v1

Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

Autori: Rafael Souza Mattos, Saikat Mukherjee, Mario Barbatti
Pubblicato in: ChemRxiv, 2024, ISSN 2573-2293
Editore: ChemRxiv
DOI: 10.26434/chemrxiv-2024-c2l4j

Assessing Nonadiabatic Dynamics Methods in Long Timescales

Autori: SAIKAT MUKHERJEE, Yorick Lassmann, Rafael S. Mattos, Baptiste Demoulin, Basile F. E. Curchod, Mario Barbatti
Pubblicato in: ChemRxiv, 2024, ISSN 2573-2293
Editore: ChemRxiv
DOI: 10.26434/chemrxiv-2024-j7xxl

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

Autori: Matheus O. Bispo, Mario Barbatti
Pubblicato in: ChemRxiv, 2024, ISSN 2573-2293
Editore: ChemRxiv
DOI: 10.26434/chemrxiv-2024-sqf2v

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

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

Autori: Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral
Pubblicato in: ChemRxiv, 2024, ISSN 2573-2293
Editore: ChemRxiv
DOI: 10.26434/chemrxiv-2024-dtc1w

Ultrafast Dynamics of Diketopyrrolopyrrole (DPP) Dimers

Autori: Ali Al-Jaaidi, Josene M. Toldo, Mario Barbatti
Pubblicato in: ChemRxiv, 2024, ISSN 2573-2293
Editore: ChemRxiv
DOI: 10.26434/chemrxiv-2024-8k5qd

Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores

Autori: Ritam Mansour
Pubblicato in: PhD Thesis, 2022
Editore: Aix Marseille University
DOI: 10.5281/zenodo.7451091

Excited-state dynamics with machine learning

Autori: L. Zhang, A. Ullah, M. Pinheiro Jr, P. O. Dral, M. Barbatti
Pubblicato in: Quantum chemistry in the age of machine learning, 2022, Pagina/e 329, ISBN 9780323900492
Editore: Elsevier
DOI: 10.1016/b978-0-323-90049-2.00008-1

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