Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O clean_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -659.84337788; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/Co_sub_positions 2 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -704.78260045; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/Co_sub_positions 1 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -705.19360773; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2mol_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -666.08895722; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/bulk bulk_m2x2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -308.88456581; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -675.11643769; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/1H2O clean | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -675.80880846; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_25/Ir_S_din6_as_c2_25 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.79929395; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_25/Au_S_din6_as_c2_25 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.13077088; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/110 C4H10S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -677.19258257; eV |
Results 41581-41590 of 103529 (Search time: 0.025 seconds).
Discover
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
- next >