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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/Cs_3_H2O/CO lsolvf | Seemakurthi, Ranga Rohit | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Single point | DFT | - | -250.15688122; eV | |||
| 25-Apr-2024 | /Ag/111/no_cation/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -109.14259427; eV | |||
| 19-Nov-2024 | /Ag/MD/Ba_72_H2O_CO2/slow_growth/Ba_move 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1380.31508212; eV | |||
| 19-Nov-2024 | /Ag/MD/N_CH3_4_72_H2O_CO2 run | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1516.47258369; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.03068909; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_9600 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.11136415; eV | |||
| 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.77353986; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/K/5_H2O 5_5700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.12356162; eV | |||
| 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/3_6/CO atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -109.20947066; eV | |||
| 25-Apr-2024 | /Ag/111/Li_3_H2O/H_ freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -239.13624455; 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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