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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/3_35/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.40075212; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_35/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -259.12808100; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_35/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -251.03628681; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -258.75340619; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -250.90296296; eV | |||
 | 30-Aug-2024 | /sac-phos/rol3 tbubp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -919.93019083; eV | |||
 | 30-Aug-2024 | /sac-phos/supp cy | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -959.27407726; 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 |
Results 2541-2550 of 100175 (Search time: 0.004 seconds).
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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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