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Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
Jan 11, 2025
Pantazis, Dimitrios; Drosou, Maria; Mermigki, Markella Aliki, 2024, "Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex", https://doi.org/10.17617/3.YVJ4UJ, Edmond, V2
Computational models for the S2 state of the oxygen-evolving complex of Photosystem II: Input files for multilayer (QM/QM) optimizations, optimized Cartesian coordinates, and results of time-dependent DFT calculations for XAS spectra.
D7_opt.inp
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
Unknown - 1.5 KB - MD5: 850aece779ec53ded3b185bb480f926a
D7.QMRegion.xyz
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
Co-Ordinate Animation - 18.6 KB - MD5: 498403bcc61c587d264e56280b33c116
D7.xyz
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
Co-Ordinate Animation - 139.3 KB - MD5: c63e456d1ea7c61a460bfe935214b0df
TDDFT_Mn1_A1.mpi10.out.absq.dat
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
application/ms-tnef - 61.0 KB - MD5: 23b144272b41ecca4302c2265dbe5b02
TDDFT_Mn1_A1.mpi10.out.absq.stk
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
application/hyperstudio - 10.1 KB - MD5: 6ac80b8c7f7a72b658405728350f218f
TDDFT_Mn1_A2.mpi10.out.absq.dat
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
application/ms-tnef - 61.0 KB - MD5: df39c8e9842eff1c4b7b74f500d85160
TDDFT_Mn1_A2.mpi10.out.absq.stk
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
application/hyperstudio - 10.1 KB - MD5: fd33db88cf847e3d0c7fd7bcc2f4ff3c
TDDFT_Mn1_B1.mpi10.out.absq.dat
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
application/ms-tnef - 61.0 KB - MD5: 87bb5e9c2b5c5d59416b933f3b91a145
TDDFT_Mn1_B1.mpi10.out.absq.stk
Jan 11, 2025 - Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex
application/hyperstudio - 10.1 KB - MD5: 9a7e9638cc0886d1f88cd57e5c5c6533
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