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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/Li_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 | - | -239.33605846; eV | |||
| 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 6 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1370.67962383; eV | |||
| 25-Apr-2024 | /Ag/110/K_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -252.87021777; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_1/i102101b IS_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -258.53739790; eV | |||
| 25-Apr-2024 | /Ag/111/Li_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 | - | -234.71174345; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/Cs/6_H2O 6_3300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.52381928; 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 | |||
| 19-Nov-2024 | /Ag/111/Ba_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 | - | -236.71478888; eV | |||
| 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/COOH atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -120.01292345; 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 |
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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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