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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2019 | /NiN4 NiN4-H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.19519926; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_methoxycarb_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -2046.34047894; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS1_diss_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-only | Improved Dimer Method | DFT | - | -2007.15080640; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_methylation_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -2045.61923029; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas PU1diss+mC_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2046.84132071; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas PU1_diss_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-only | Geometry optimization | DFT | - | -2007.35280342; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas PU_methoxycarb_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2046.74409114; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas UU2_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2047.52438356; eV | |||
 | 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like cl-m-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1543.01065127; eV | |||
 | 2-Aug-2018 | MDsnap_dimer1_1740 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2220.57646763; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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