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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_1/6_H2O 6_7700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.68431325; eV | |||
| 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/slab sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -320.84743946; eV | |||
| 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/2_6/CO2 atop_K | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -118.02050760; eV | |||
| 25-Apr-2024 | /Ag/110/K_3_H2O/COOH sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -257.91516121; eV | |||
| 25-Apr-2024 | /Ag/111/Li_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -258.64231000; eV | |||
| 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/NEB/H2O_e_H freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.04876504; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/6_H2O 6_6500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.87166630; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5200 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -73.88242802; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5800 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -73.70593727; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/K/6_H2O 6_4500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.52975980; eV |
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Subject
- 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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