Browsing by Author Dandu, Naveen
Showing results 1 to 8 of 8
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2022 | Extended Data Figure 10b | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVP | -3211.2164925; Eh | |||
 | 2-Sep-2022 | Figure 4f | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | Geometry optimization | DFT | - | -1423.28981274; eV | |||
 | 2-Sep-2022 | Figure 4g i | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | Geometry optimization | DFT | - | - | |||
 | 2-Sep-2022 | Figure 4g ii (Figure 4h) | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | Geometry optimization | DFT | - | - | |||
 | 2-Sep-2022 | Figure 4g iii | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | Geometry optimization | DFT | - | - | |||
 | 2-Sep-2022 | Figure 4g iv (Figure 4i) | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | Geometry optimization | DFT | - | - | |||
 | 2-Sep-2022 | Figure 4g v | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | Geometry optimization | DFT | - | - | |||
 | 2-Sep-2022 | Figure 4g vi | Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only | Geometry optimization | DFT | - | - |