Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Rh/110 C4H9NO_12 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -575.85959190; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C2H5NO_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -542.96466107; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C3H8O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -315.64016377; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C5H5N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -292.58754846; eV | |||
 | 18-Jun-2024 | /Transition_states/Os/0001 2415-2302+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 3-Feb-2023 | /OD-Cu_sites s11_CO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1857.34978658; eV | |||
 | 30-Jun-2023 | Ni-4xN6-Ni-4xN6-8.87_32 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1964.51696693; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/110 C3H8S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -660.54977386; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO2_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -682.00291107; eV | |||
 | 6-Nov-2023 | /atop_CO/interface top_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -508.24031531; eV |
Results 40261-40270 of 103083 (Search time: 0.023 seconds).
Discover
Subject
- 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
- next >