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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-4S 2FF-Ag-4S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -351.19449511; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C4H10N2_7 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.78251652; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/100 C4H11N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -233.51563386; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/rh/111 rh-4aS5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -412.68042963; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/rh/111 rh-4aS6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -412.74906175; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/rh/111 rh-4aZ1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.07375927; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/rh/111 rh-4aS4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -412.69875988; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/rh/111 rh-38Za-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.83029102; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/rh/111 rh-38Z9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -408.06093372; eV | |||
 | 25-Apr-2024 | /Ag/100/K_3_H2O/H_ sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -234.25705363; eV |
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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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