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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/K_3_H2O/NEB/COOH+H2O_e_CO sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -261.40290406; eV | |||
 | 25-Apr-2024 | /Ag/111/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 | - | -257.06091640; eV | |||
 | 25-Apr-2024 | /Ag/111/K_3_H2O/NEB/COOH+H2O_e_CO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -260.63567243; eV | |||
 | 25-Apr-2024 | /Ag/111/K_3_H2O/NEB/H2O_e_H sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -233.51008235; eV | |||
 | 25-Apr-2024 | /Ag/111/K_3_H2O/H_ sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -239.06521527; eV | |||
 | 25-Apr-2024 | /Ag/111/K_3_H2O/slab move | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -233.07685936; eV | |||
 | 25-Apr-2024 | /Ag/111/K_3_H2O/slab sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -235.12478234; eV | |||
 | 25-Apr-2024 | /Ag/111/K_3_H2O/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -238.30795716; eV | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 2322-2213+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 2415-2315 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - |
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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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