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-Nov-2020 | /Pristine-Co-MOF-74 A-O-AFM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1186.99682629; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-OH-H₂O-AFM | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Geometry optimization | DFT | - | -1235.34915257; eV | |||
 | 6-Nov-2020 | /Pristine-Co-MOF-74 A-OH-AFM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1192.66324739; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-O-FM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex | Frequencies | DFT | - | -1214.47935671; eV | |||
 | 6-Nov-2020 | /Pristine-Co-MOF-74 A-FM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex | Frequencies | DFT | - | -1183.03722545; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-OOH-FM | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Geometry optimization | DFT | - | -1224.69272180; eV | |||
 | 6-Nov-2020 | /Pristine-Co-MOF-74 A-FM | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1183.04293844; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-O-t | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2375.36017827; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-OH-H₂O-AFM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -1235.13076451; eV | |||
 | 6-Nov-2020 | /Pristine-Co-MOF-74 A-OOH-FM | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex | Geometry optimization | DFT | - | -1197.08933226; eV |
Results 31811-31820 of 104512 (Search time: 0.02 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 >