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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H10N2_16 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.47713843; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C4H10N2_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -446.65743155; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C4H10N2_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -446.95755892; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C3H8N2_7 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -488.62068593; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C3H7NO_6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.71112576; eV | |||
 | 30-Nov-2022 | /Lattice-incorporations/Surface t-ZnZrOx-surf_s2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -435.53592391; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-4xN6-8.72_21 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.72688879; eV | |||
 | 30-Jun-2023 | Ru-4xN6-Ru-4xN6-4.26_02 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1967.17964997; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-3xN6-5.11_07 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1976.78290181; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S2/Ni_tr_C4S1_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.03232966; 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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