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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23-Jul-2018 | /Pristine_surfaces 3O | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -850.85554632; eV | ||||
| 2-Aug-2018 | MDsnap_dimer2_1060 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2219.45174095; eV | ||||
| 2-Aug-2018 | MDsnap_dimer2_1160 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2219.37379742; eV | ||||
| 2-Aug-2018 | MDsnap_dimer2_1040 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2220.75533468; eV | ||||
| 23-Aug-2018 | /ni3p2_ni2p/c2h6 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -673.77122106; eV | ||||
| 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(29) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.13362929; eV | ||||
| 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(31) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.05794417; eV | ||||
| 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(32) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.05643614; eV | ||||
| 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(34) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.99315560; eV | ||||
| 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(33) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.99315560; eV |
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- 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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