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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-r0304a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -463.55309201; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-r0203 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -463.72267433; eV | |||
 | 3-Feb-2023 | /Carbonate_phases Cu2CO3OH2_HCO3_OH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -941.35432227; eV | |||
 | 3-Feb-2023 | /Carbonate_phases Cu-CO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1546.51100605; eV | |||
 | 3-Feb-2023 | /Carbonate_phases CuCO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1546.58300168; eV | |||
 | 3-Feb-2023 | /Carbonate_phases PbCO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1109.41666520; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-4.26_05 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.43313560; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-4.91_06 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.26923290; eV | |||
 | 30-Nov-2022 | /Lattice-incorporations/Surface t-ZnZrOx-surf_s1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -436.66114166; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Pt_sq_C5S2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.85011569; 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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