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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/4O Pt-CO2+vac | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -871.04801897; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/4O Pt-CO2-vac | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -873.50646831; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/4O Pt-CO | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -872.18538953; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O TSa_OS2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -881.59875664; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O IV | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -862.52821854; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/4O Pt-OC-O_surf | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -871.89213274; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O IIIb | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -883.61411905; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O TSb | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -882.01144283; eV | |||
 | 8-Nov-2018 | /water/complexes aq-pcl3mosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2986.4965262; Eh | |||
 | 8-Nov-2018 | /water/complexes aq-ohniph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -590.0596858; Eh |
Results 13251-13260 of 103542 (Search time: 0.011 seconds).
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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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