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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Mar-2026 | V_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point Minimum | U-DFT | def2-mSVP | -5360.442189637; Eh | |||
 | 5-Mar-2026 | Pt(111)-NH4OH adsorbed slab | BHATTACHARYA, LABANYA; Nesterenko, Artiom | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex | Geometry optimization | DFT | - | -470.38162808; eV | |||
| 5-Mar-2026 | Pt(112 ̅)-NH4OH adsorbed slab | BHATTACHARYA, LABANYA; Nesterenko, Artiom | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex | Single point | DFT | - | -705.40316973; eV | |||
| 5-Mar-2026 | Pt(112 ̅)-OH adsorbed slab | BHATTACHARYA, LABANYA; Nesterenko, Artiom | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex | Geometry optimization | DFT | - | -557.63080130; eV | |||
| 5-Mar-2026 | Pt(112 ̅)-clean slab | BHATTACHARYA, LABANYA; Nesterenko, Artiom | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex | Geometry optimization | DFT | - | -496.17742955; eV | |||
| 6-Mar-2026 | aldol_neutral_initial_TS2_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264135771137; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS1_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.263355899419; Eh | - | - | |
| 5-Mar-2026 | H2O molecule | BHATTACHARYA, LABANYA; Nesterenko, Artiom | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex | Geometry optimization | DFT | - | -14.54659689; eV | |||
| 5-Mar-2026 | H2 molecule | BHATTACHARYA, LABANYA; Nesterenko, Artiom | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex | Geometry optimization | DFT | - | -6.76594034; eV | |||
| 6-Mar-2026 | aldol_neutral_initial_TS153_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.265018618984; Eh | - | - |
Results 389261-389270 of 402284 (Search time: 0.203 seconds).
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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