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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_8500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.97653922; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_8000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.86767048; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -258.75340619; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5600 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -73.74825222; eV | |||
| 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/3_1/CO2 atop_K | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -117.68794814; eV | |||
| 25-Apr-2024 | /Ag/100/K_3_H2O/slab sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -231.04164501; eV | |||
| 25-Apr-2024 | /Ag/111/K_3_H2O/COOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -261.21909781; eV | |||
| 25-Apr-2024 | /Ag/100/no_cation/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -206.58962053; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7600 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.19106855; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_1/slab 4_M | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -236.49378587; eV |
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- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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