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TREXIO: A file format and library for quantum chemistry.
J Chem Phys. 2023 May 7;158(17):174801. doi: 10.1063/5.0148161.
J Chem Phys. 2023.
PMID: 37144717
Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge.
Posenitskiy E, Rapacioli M, Lemoine D, Spiegelman F.
Posenitskiy E, et al.
J Chem Phys. 2020 Feb 21;152(7):074306. doi: 10.1063/1.5135369.
J Chem Phys. 2020.
PMID: 32087654
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Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes.
Posenitskiy E, Rapacioli M, Lepetit B, Lemoine D, Spiegelman F.
Posenitskiy E, et al.
Phys Chem Chem Phys. 2019 Jun 21;21(23):12139-12149. doi: 10.1039/c9cp00603f. Epub 2019 May 30.
Phys Chem Chem Phys. 2019.
PMID: 31143895
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Density-functional tight-binding: basic concepts and applications to molecules and clusters.
Spiegelman F, Tarrat N, Cuny J, Dontot L, Posenitskiy E, Martí C, Simon A, Rapacioli M.
Spiegelman F, et al. Among authors: posenitskiy e.
Adv Phys X. 2020 Feb 18;5(1):1710252. doi: 10.1080/23746149.2019.1710252. eCollection 2020.
Adv Phys X. 2020.
PMID: 33154977
Free PMC article.
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Hydrogenation of C24 Carbon Clusters: Structural Diversity and Energetic Properties.
Pla P, Dubosq C, Rapacioli M, Posenitskiy E, Alcamí M, Simon A.
Pla P, et al. Among authors: posenitskiy e.
J Phys Chem A. 2021 Jun 16. doi: 10.1021/acs.jpca.1c02359. Online ahead of print.
J Phys Chem A. 2021.
PMID: 34132096
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