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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_1/5_H2O 5_5000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.15350693; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4100 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.04805706; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.13394986; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4400 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.15250471; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4800 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.08322855; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.09043938; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.96311949; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_4300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.96866957; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/6_H2O 6_9400 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.64911405; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/6_H2O 6_9300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.69819864; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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