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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)-EMIM-CO2CH3-EMIM+H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.66844098; eV | |||
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-EMIM-CO2CH3-EMIM | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -247.58361043; eV | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 2315-2202+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | DFT | - | - | |||
 | 26-Mar-2024 | /References H₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -6.76664407; eV | |||
 | 14-Jun-2024 | /Reactivity Cu100_0_33ML-COCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 27-Mar-2024 | /isotope-exchange frq-OD-Cu-287-OCHCH2-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1910.72939471; eV | |||
 | 27-Mar-2024 | /isotope-exchange frq-OD-Cu-287-OCHCH3-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.26045023; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C2H4O2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -322.76628931; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C3H8S_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -299.08825877; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 CH2O3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -313.98264741; eV |
Results 53171-53180 of 104124 (Search time: 0.036 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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