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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/2_6/CO atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -110.09958649; eV | |||
 | 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/2_1/H_ fcc | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -99.14465999; eV | |||
 | 27-Aug-2025 | /sp/cys_sh+ cys-SR+ | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | 6-311+g(d) | -3202.41269050; Eh | |||
 | 27-Aug-2025 | /sp/cys_sh+ cys-sh+ | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | 6-311+g(d) | -3202.41269050; Eh | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_is/fe_n4c0_is_N4/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -650.56396992; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_is/fe_n4c0_is_N0/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -650.89070185; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_oo/fe_n4c0_oo_N2/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.16869089; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.35600087; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N0/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.18357748; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N2/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.47841974; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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