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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/CO₂-Cu-Zn₄ZrOx-configurations CO₂-Cu-Zn₄ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.64630612; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/CO₂-Cu-Zn₄ZrOx-configurations CO₂-Cu-Zn₄ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.66346867; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/CO₂-Cu-Zn₄ZrOx-configurations CO₂-Cu-Zn₄ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.85841959; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/CO₂-Cu-Zn₄ZrOx-configurations CO₂-Cu-Zn₄ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.37652905; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C4H9NO_9 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.90905689; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C3H9N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -395.92047822; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 CH3NO_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -271.19430328; eV | |||
 | 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 | - | -265.29110077; eV | |||
 | 25-Jun-2024 | /Intermediates/Co/10m10 H2O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 2424-2325 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - |
Results 54451-54460 of 104126 (Search time: 0.032 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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