Skip to main content

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

Deliverables

Data Management Plan

proposal and implementation of standard data formats complying with the H2020 Open Research Data pilot: a data management plan

Publications

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
DOI: 10.1007/s00894-020-04355-y

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
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
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
DOI: 10.1021/acs.jctc.0c00501

Datasets

TD-BA DC-FSSH Dynamics

Author(s): Barbatti, Mario
Published in: figshare