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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | pd_slab_o_1_hcp | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -36.11696561; eV | |||
 | 19-Jan-2026 | pd_slab_o_3 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -46.47936748; eV | |||
 | 19-Jan-2026 | pd_slab_o_4_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -50.28543105; eV | |||
 | 19-Jan-2026 | ni_constant_potential_o_1_cont_heights_2_2_surf | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -50.91547684; eV | |||
 | 19-Jan-2026 | ni_constant_potential_o_1_cont_heights_2_2 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -55.30216967; eV | |||
 | 19-Jan-2026 | ni_constant_potential_o_1_cont_heights_5_surf | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -50.91547684; eV | |||
 | 19-Jan-2026 | ni_constant_potential_o_1_cont_heights_2_surf | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -50.91547684; eV | |||
 | 19-Jan-2026 | ni_constant_potential_o_1_cont_heights_5_ads | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -1.78520386; eV | |||
 | 19-Jan-2026 | ni_constant_potential_o_1_cont_heights_2_ads | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -1.78526953; eV | |||
 | 19-Jan-2026 | ni_constant_potential_o_1_cont_heights_5 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Single point | DFT | - | -53.72156723; eV |
Results 393441-393450 of 397867 (Search time: 0.224 seconds).
Discover
Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
- next >