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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Cu/111 2522-2422 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Fe/100 H_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r0203b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -252.18790148; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r09b0b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -252.83462859; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r07b08b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.24773578; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r0304b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -253.00801566; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r10b11 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -252.95993134; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r0607b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -245.46689720; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-i10b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.13407051; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r0102 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -253.04097869; eV |
Results 53041-53050 of 104124 (Search time: 0.031 seconds).
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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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