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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17-Jul-2025 | /Pt5-C3N4 Pt5-C3N4 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -497.74273941; eV | ||||
| 17-Jul-2025 | /Pt4 Pt4-C3H6 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -64.02844406; eV | ||||
| 17-Jul-2025 | /Pt3 Pt3-C3H6 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -59.89087485; eV | ||||
| 17-Jul-2025 | /Pt4 Pt4-H2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -21.71560256; eV | ||||
| 17-Jul-2025 | /Pt5-C3N4 Pt5-C3N4-C3H8-TS1-C2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -554.22295912; eV | ||||
| 17-Jul-2025 | /Pt5-C3N4 Pt5-C3N4-C3H8-TS1-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -554.37900554; eV | ||||
| 17-Jul-2025 | /Pt5-C3N4 Pt5-C3N4-CH2CH2CH3-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -554.85016090; eV | ||||
| 17-Jul-2025 | /Pt5-C3N4 Pt5-C3N4-C3H8-C2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -554.95056090; eV | ||||
| 17-Jul-2025 | /Pt5-C3N4 Pt5-C3N4-C3H8-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -554.91502530; eV | ||||
| 17-Jul-2025 | /Pt5 Pt5-C3H8-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -75.22639820; eV |
Results 1941-1950 of 2579 (Search time: 0.001 seconds).
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Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016