Browsing by Author Shahrokhi, Masoud
Showing results 21 to 40 of 45
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Oct-2017 | ethylenediamine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -318.27991635; eV | ||||
1-Dec-2017 | H2-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -150.14850874; eV | ||||
1-Dec-2017 | H2-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -246.87329105; eV | ||||
9-Oct-2017 | porphine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -655.26478864; eV | ||||
9-Oct-2017 | porphine-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -833.56833829; eV | ||||
9-Oct-2017 | porphine-on-Au(111)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -662.74461533; eV | ||||
9-Oct-2017 | pyrazine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -315.64994714; eV | ||||
9-Oct-2017 | pyrazine-on-Au(110)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -322.11123205; eV | ||||
9-Oct-2017 | pyrazine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -319.98480756; eV | ||||
9-Oct-2017 | pyridine-on-Au(100) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -320.60770352; eV | ||||
9-Oct-2017 | pyridine-on-Au(110)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -327.24156995; eV | ||||
9-Oct-2017 | pyridine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -324.94436048; eV | ||||
9-Oct-2017 | pyrrole-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -318.60749816; eV | ||||
9-Oct-2017 | pyrrole-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -316.20260566; eV | ||||
9-Oct-2017 | pyrrole_on_Au(100) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -311.87719575; eV | ||||
9-Oct-2017 | trimethylamine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -318.13315599; eV | ||||
9-Oct-2017 | trimethylamine-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -324.79855851; eV | ||||
9-Oct-2017 | trimethylamine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -322.43543768; eV | ||||
1-Dec-2017 | TS-2-C2H2-C4H4-on-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -333.44393542; eV | ||||
1-Dec-2017 | TS-C-2-C2H2-C4H4-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -523.87083289; eV |