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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2026 | /SiMo Si00Mo03O10-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.12864301; Eh | |||
| 18-Mar-2026 | /SiMo Si00Mo06O21-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.89925244; Eh | |||
| 18-Mar-2026 | /SiMo Si01Mo09O34-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -14.27949512; Eh | |||
| 18-Mar-2026 | /SiMo Si01Mo12O40-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.55864693; Eh | |||
| 18-Mar-2026 | /SiMo Si01Mo09O31-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.81498512; Eh | |||
| 18-Mar-2026 | /SiMo Si01Mo00O04-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.85827362; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3S/ag/111 ag-4aS5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.46320329; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ag/111 ag-4aZ4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -216.27862345; eV | |||
| 18-Mar-2026 | /SiMo Si01Mo09O31-3H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.68034023; Eh | |||
| 18-Mar-2026 | /SiMo Si01Mo05O19-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.01372398; Eh |
Results 56091-56100 of 104126 (Search time: 0.034 seconds).
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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
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