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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_8900 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.88090061; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Li/3_H2O 3_3200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.92853605; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/K/5_H2O 5_4500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.05683165; eV | |||
 | 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -343.40131623; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/OCO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.17996397; eV | |||
 | 25-Apr-2024 | /Ag/111/Li_3_H2O/CO sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -251.06372708; eV | |||
 | 19-Nov-2024 | /Ag/211/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 | - | -230.43480946; eV | |||
 | 25-Apr-2024 | /Ag/111/no_cation/COOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -117.33041535; eV | |||
 | 1-May-2024 | /Ag/111/Cs_3_H2O/NEB/CO2+H2O_e_COOH neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.75193091; eV | |||
 | 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/CO2 sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -343.94798398; 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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