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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/2_1/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -264.87176767; 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_6/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -260.82719172; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -252.45618589; 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/K_3_H2O/OCO sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -257.18823938; eV | |||
 | 27-Jul-2024 | /Ni_110/TS TS_CO+H__CHO | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -455.79964798; eV | |||
 | 9-Sep-2024 | /Ni/111/adsorption/CH3CHOH opt | Seemakurthi, Ranga Rohit | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | -294.42531663; eV | |||
 | 27-Jul-2024 | /Ni_110/TS TS_CHOH+H__CH2OH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -462.96470991; eV | |||
 | 27-Jul-2024 | /Ni_110/TS TS_CHOH__CH+OH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -458.53708277; eV |
Results 2551-2560 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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