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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_8500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.68637703; eV | |||
| 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/H_ sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -324.15639443; eV | |||
| 25-Apr-2024 | /Ag/111/no_cation/CO2 sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -116.44336060; eV | |||
| 19-Nov-2024 | /Ag/MD/Li_72_H2O_SS_IP/slow_growth/Li_move 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1378.05897055; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -263.03386604; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -263.57767245; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/Cs/6_H2O 6_3800 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.72752506; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.00430385; eV | |||
| 1-May-2024 | /Ag/100/K_3_H2O/NEB/H2O_e_H neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -231.04633510; eV | |||
| 25-Apr-2024 | /Ag/100/K_3_H2O/H_ sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -234.25705363; 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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