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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2022 | /Mo2O2Se6/TS/TS_tafel 1 | Masaityté, Liudvika | ADF; 2017 | Transition state | PBE | TZ2P | - | |||
| 28-Feb-2022 | /Mo2O2Se6/TS/TS_tafel 2 | Masaityté, Liudvika | ADF; 2017 | Transition state | PBE | TZ2P | - | |||
| 28-Feb-2022 | /Mo2O2Se8/Mo2O2Se8_0e/1H/Se4ring_2_B3 Se4ring_2_B3 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | -2.73819025; Eh | |||
| 28-Feb-2022 | /Mo2O2Se8/Mo2O2Se8_0e/1H/Se_bridge_C Se_bridge_C | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | -2.74148132; Eh | |||
| 28-Feb-2022 | /Mo2O2Se8/Mo2O2Se8_0e/2H/SeT_SeT_diff_diff_BB2 SeT_SeT_diff_diff_BB2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | |||
| 28-Feb-2022 | /Mo2O2Se8/Mo2O2Se8_0e/2H/SeT_SeT_4ring_2_BB7 SeT_SeT_4ring_2_BB7 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | |||
| 28-Feb-2022 | /Mo2O2Se8/Mo2O2Se8_0e/2H/SeT_SeT_diff_BB8 SeT_SeT_diff_BB8 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | |||
| 28-Feb-2022 | /Mo2O2Se8/Mo2O2Se8_1e/1H/SeT_4ring_1_B2 SeT_4ring_1_B2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | |||
| 28-Feb-2022 | /Mo2O2Se8/Mo2O2Se8_1e/1H/O_4ring_A2 O_4ring_A2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Cu_S_din6_as_c3_163 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.15510746; eV |
Results 60501-60510 of 104157 (Search time: 0.047 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 >