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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din6_as_c2_25/Cd_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 | - | -601.30917242; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.87_33 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.25801366; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-2.84_01 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1980.48453968; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-4.26_03 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.42617500; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-3.75_02 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1977.59283837; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O clean_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -689.75975178; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/0H2O CO2 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -683.30228779; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_25/Co_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 | - | -605.91864303; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_24/Zn_S_din6_as_c2_24 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.54992826; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_25/Cd_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 | - | -601.30917242; 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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