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-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_8400 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.12996809; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/Li/3_H2O 3_3800 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -45.06586705; eV | |||
| 25-Apr-2024 | /Ag/111/K_3_H2O/slab sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -235.12478234; eV | |||
| 25-Apr-2024 | /Ag/110/K_3_H2O/slab sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -230.65857992; eV | |||
| 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/3_1/H_ fcc | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -97.78619020; eV | |||
| 25-Apr-2024 | /Ag/110/no_cation/slab sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -183.88587814; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N5/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -660.42326623; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_fs/fe_n3c1_4_fs_N3/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -663.19761325; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N3/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -661.05489859; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ho2/fe_n3c1_3_ho2_N1/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -661.92984848; eV |
Results 92111-92120 of 92323 (Search time: 0.052 seconds).
Discover
Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
- next >