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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 22-Jun-2021 | /CoPc-MWCNT cho | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1942.57653235; eV | |||
![]() | 22-Jun-2021 | /CoTPP_MWCNT o | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2045.26101664; eV | |||
![]() | 22-Jun-2021 | /CoTPP_MWCNT ch3oh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2070.81630365; eV | |||
![]() | 22-Jun-2021 | /CoPc-MWCNT ch2oh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1950.00838435; eV | |||
![]() | 22-Jun-2021 | /CoTPP_MWCNT cooh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2067.03069447; eV | |||
![]() | 22-Jun-2021 | /CoTPP_MWCNT choh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2062.10167944; eV | |||
![]() | 22-Jun-2021 | /CoPc-MWCNT och3 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1949.29486426; eV | |||
![]() | 22-Jun-2021 | /CoTPP_MWCNT clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2040.16306810; eV | |||
![]() | 22-Jun-2021 | /CoTPP_MWCNT ch3 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2060.40754188; eV | |||
![]() | 22-Jun-2021 | /CoTPP_MWCNT c | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2045.56801944; eV |
Results 26731-26740 of 93762 (Search time: 0.017 seconds).
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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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