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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Rh_Fe_N_din6_s_c2_01 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.26234126; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo07W05O40-2H-iso-219769276 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.35482154; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo05W04O31-3H-iso-144 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -12.54554001; Eh | |||
 | 6-Sep-2024 | /B3LYP/Ta Ta04O13-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ru/0001 ru-27N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -476.34987802; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ir/111 ir-55N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -480.64449139; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Ag_Fe_N_din6_as_c3_125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.14914775; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Pd_Fe_N_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.32813108; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Ag_Fe_N_din6_as_c3_125 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.14920551; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Ir_Fe_N_din4_x2_c2_g dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -638.70953712; eV |
Results 84391-84400 of 104079 (Search time: 0.052 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 >