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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo18O65-18H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-49Na-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.93967557; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-49N9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -114.23006600; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/au/111 au-4411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -207.68493803; eV | |||
 | 12-Nov-2025 | /Tc2OCln-2H2O/Tc2OCl10/Tc2OCl10_XC_functional_GGA-PBE/Tc2OCl10_singlet/Tc2OCl10_singlet_openshell Tc2OCl10_singlet_openshell | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -73.724761; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo07W05O40-2H-iso-217909501 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.35479979; Eh | |||
 | 12-Nov-2025 | /Tc2OCln-2H2O/Tc2OCl10K4/Tc2OCl10K4_seplet Tc2OCl10K4_seplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -70.923936; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-27N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.18891257; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-37N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -345.03789938; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-27N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.51149072; eV |
Results 83251-83260 of 104124 (Search time: 0.05 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 >