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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Apr-2024 | /Ag/111/Li_3_H2O/CO2 potcar | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.78685091; eV | |||
| 25-Apr-2024 | /Ag/110/K_3_H2O/CO2 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -253.85512754; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/HCOOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -269.34904886; eV | |||
| 25-Apr-2024 | /Ag/110/no_cation/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -187.11483441; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -206.86067329; eV | |||
| 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2_1 run1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1373.24332027; eV | |||
| 25-Apr-2024 | /Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -261.59483904; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.13567973; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5400 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -73.91012457; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -252.45618589; 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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