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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/100/K_3_H2O/NEB/H2O_e_H TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -229.69408108; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/K/6_H2O 6_7300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.80137761; eV | |||
 | 19-Nov-2024 | /Ag/211/K_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 | - | -223.06715163; eV | |||
 | 25-Apr-2024 | /Ag/111/Li_3_H2O/CO2 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -258.76647649; eV | |||
 | 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2/slow_growth/K_move 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1376.96042663; eV | |||
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1377.80650086; eV | |||
 | 25-Apr-2024 | /Ag/111/K_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 | - | -260.64108596; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5200 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.88248549; eV | |||
 | 1-May-2024 | /Ag/111/N_CH3_4_H2O_3/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.89992139; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Cs/6_H2O 6_4200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.86684337; 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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