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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2024 | /beyond-Ag Au(111)-(3x3)-BMIM-CO2CH3-BMIM-adsorption(+H) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 10-Aug-2024 | /beyond-Ag Cu(111)-(3x3)-BMIM-CO2CH3-BMIM-adsorption(+H) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 10-Aug-2024 | /beyond-Ag Cu(111)-(3x3)-EMIM-CO2CH3-EMIM-adsorption(+H) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 10-Aug-2024 | /beyond-Ag Au(111)-(3x3)-EMIM-CO2CH3-EMIM+H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 10-Aug-2024 | /beyond-Ag Cu(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 | - | - | |||
 | 10-Aug-2024 | /beyond-Ag Cu(111)-(3x3)-BMIM-CO2CH3-BMIM+H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 7-Nov-2024 | /Reactivity octa25-4-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.00501818; eV | |||
| 7-Nov-2024 | /Reactivity octa25-3-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -574.91847529; eV | |||
 | 14-Aug-2024 | Gd3+@C60 | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3050.15205333; Eh | |||
 | 14-Aug-2024 | La3+@C60 | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDD GENECP | -2719.91179125; Eh |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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