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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group3S/gas 4aS6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.46949802; eV | |||
 | 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-3S H-2FF-Ag-3S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -350.40416035; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-3S 2FF-Ag-3S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -346.76865030; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/100 CH4_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Apr-2024 | /Ag/111/Cs_3_H2O/NEB/CO2+H2O_e_COOH TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -257.16476367; eV | |||
 | 25-Apr-2024 | /Ag/111/Cs_3_H2O/NEB/COOH+H2O_e_CO TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -260.29630188; eV | |||
 | 25-Apr-2024 | /Ag/111/Cs_3_H2O/NEB/H2O_e_H TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -233.38261735; eV | |||
 | 25-Apr-2024 | /Ag/111/Cs_6_H2O/slab old | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -279.43429290; eV | |||
 | 25-Apr-2024 | /Ag/111/Cs_6_H2O/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -294.31998309; eV | |||
 | 25-Apr-2024 | /Ag/111/K_5_H2O/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -290.70943527; eV |
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- 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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