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Quantum and Classical Computational Methods in Photosynthesis - From the Atom to the Mesoscale (Special Issue)

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Closed

In recent years, the field of photosynthesis has flourished with a multitude of more and more accurate theoretical and computational methods. These tools have become central to our understanding of photosynthetic phenomena and their biology. Nowadays, computational methods can efficiently help experimentalists in interpreting spectroscopic, structural, and dynamical data from a well-grounded theoretical point of view.

In line with the ComPhot2021 meeting, the aim of this article collection is to explain cutting-edge computational methodologies to a broader audience and in an accessible way. Topics explored in the issue will include, but are not limited to, the following methods applied to natural and artificial photosynthetic systems:

- Quantum chemical and multiscale calculations of excited-state properties

- Theoretical description of optical spectroscopy and exciton dynamics

- Quantum-classical and classical calculations of structure and binding

- Molecular dynamics, from atomistic to coarse-grained models, and enhanced sampling techniques

This collection will feature invited reviews, original research, and technical communication articles.

Editors

  • Lorenzo Cupellini Lorenzo Cupellini  &

    Lorenzo Cupellini

    Dipartimento di Chimica e Chimica Industriale, Università di Pisa

  • Nicoletta Liguori Nicoletta Liguori

    Nicoletta Liguori

    ICFO- The Institute of Photonic Sciences Av. Carl Friedrich Gauss, num. 3 08860 Castelldefels (Barcelona), Spain Department of Physics and Astronomy, Vrije Universiteit Amsterdam

Articles (12 in this collection)