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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2022 | 0-33 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -856.98988748; eV | |||
 | 19-Nov-2025 | Int2c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD LANL2DZ GENECP | -3899.64689412; Eh | |||
 | 17-Jul-2025 | h_15_cu_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -829.30771623; eV | |||
 | 19-Mar-2026 | /PMo P01Mo05O19-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -7.75095078; Eh | |||
| 19-Mar-2026 | /PMo P00Mo03O10-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.12861861; Eh | |||
| 19-Mar-2026 | /PMo P00Mo03O11-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.73054485; Eh | |||
| 19-Mar-2026 | /PMo P00Mo02O08-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.47339964; Eh | |||
| 19-Mar-2026 | /PMo P01Mo00O04-3H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.70205428; Eh | |||
| 19-Mar-2026 | /PMo P00Mo01O04-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.74570419; Eh | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.88935502; eV |
Results 90031-90040 of 103542 (Search time: 0.048 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 >