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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2023 | pristine-3xN6-pristine-4xN6-5.81_08 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1958.38805801; eV | |||
 | 1-Jul-2023 | pristine-3xN6-pristine-4xN6-8.18_19 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1958.22024434; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Pt-4xN6-3.95_02 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1966.53217691; eV | |||
 | 1-Jul-2023 | pristine-3xN6-pristine-4xN6-6.99_13 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1958.20343112; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/m-ZrO₂ m-ZrOx-vac-ss-7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.39202050; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Ni_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.57650068; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Pd_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.06068084; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Pt_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.88249659; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Ru_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.79175559; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf1-frq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Frequencies | DFT | - | -3686.57490756; 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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