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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Sep-2025 | /Catalysts PdporeCl-pyPPC-2Hcav | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.76250362; eV | |||
| 2-Sep-2025 | /Catalysts PdporeCl-pyPPC-1Hcav | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.09985702; eV | |||
| 2-Sep-2025 | /Catalysts PdporeCl2-pyPPC | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -247.79165049; eV | |||
| 2-Sep-2025 | /Catalysts PdporeCl-pyPPC | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.12509256; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_1/5_H2O 5_3500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.06396709; 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 | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Cs/7_H2O 7_4800 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -102.11767418; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Cs/6_H2O 6_4700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.88620049; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/K/6_H2O 6_5600 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.71069749; eV | |||
 | 1-May-2024 | /Ag/111/K_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 | - | -235.10851542; 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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