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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-BMIM-BF4-BMIM+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -268.51121478; eV | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 2621-2522 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | DFT | - | -181.00366803; eV | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 2324-2222 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | DFT | - | - | |||
 | 14-Jun-2024 | /Reactivity Cu100_0_50ML-CO_CH2CHO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H9NO_8 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.55407349; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H9NO_9 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.39780436; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C2H5NO_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.07609685; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C3H7N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -388.58776612; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 CH3N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -355.22970800; eV | |||
 | 25-Jun-2024 | /Intermediates/Co/10m10 O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
Results 53791-53800 of 104126 (Search time: 0.031 seconds).
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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
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