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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jun-2022 | Ru_4xN6 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1320.14103856; eV | |||
 | 2-Mar-2021 | /Molybdenum/Mo18O65_17H Mo18O65_17H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo6O27_12H Mo6O27_12H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo3O10_6H Mo3O10_6H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m3-m-ZnZrOx-vac-s-16 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -433.29201271; eV | |||
 | 2-Mar-2021 | /Molybdenum/Mo5O16_2H Mo5O16_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo3O10_2H Mo3O10_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo18O65_18H Mo18O65_18H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo5O17_0H Mo5O17_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 1-Oct-2021 | CsI | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -318.070699973; Eh |
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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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