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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/111/K_3_H2O/GC_DFT/4_1/NEB/H2O_e_H neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -235.84758203; 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_85/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -260.15816403; 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 | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -251.90011195; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -240.14556894; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -240.72640613; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/NEB/HCOO+H2O_e_HCOOH neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -263.20482000; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/NEB/OCO+H2O_e_HCOO neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.17996397; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_6000 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -73.85941565; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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