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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/CO sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -335.96904362; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/K/5_H2O 5_7200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.13983271; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/K/6_H2O 6_8700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.77394168; eV | |||
| 25-Apr-2024 | /Ag/111/Cs_3_H2O/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.76571362; eV | |||
| 25-Apr-2024 | /Ag/110/no_cation/H_ sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -187.14658968; eV | |||
| 25-Apr-2024 | /Ag/111/no_cation/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -119.82594252; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 2_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -207.93955631; eV | |||
| 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2/slow_growth/K_move 2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1377.72238203; eV | |||
| 25-Apr-2024 | /Ag/110/K_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 | - | -253.54957244; eV | |||
| 25-Apr-2024 | /Ag/110/K_3_H2O/NEB/H2O_e_H sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -230.06578769; eV |
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- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
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- 4273 Supramolecular chemistry
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- 4232 Conformation analysis
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