Double Incremental Expansion in Potential Energies from Automized Computational Exploration

Project Information

DIEinPEACE

Grant agreement ID: 835776

DOI

10.3030/835776

Project closed

EC signature date 5 April 2019

Start date 1 May 2019

End date 30 April 2021

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 207 312,00

EU contribution

€ 207 312,00

Coordinated by

AARHUS UNIVERSITET
Denmark

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Publications

Peer reviewed articles (3)

Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles

Author(s): Denis G. Artiukhin, Patrick Eschenbach, Johannes Neugebauer
Published in: The Journal of Physical Chemistry B, Issue 124/24, 2020, Page(s) 4873-4888, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.0c02827

Adaptive density-guided approach to double incremental potential energy surface construction

Author(s): Denis G. Artiukhin, Emil Lund Klinting, Carolin König, Ove Christiansen
Published in: The Journal of Chemical Physics, Issue 152/19, 2020, Page(s) 194105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0004686

Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as well as of Purple Bacteria

Author(s): Denis G. Artiukhin, Patrick Eschenbach, Jörg Matysik, Johannes Neugebauer
Published in: The Journal of Physical Chemistry B, Issue 125/12, 2021, Page(s) 3066-3079, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.0c10656