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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2025 | /Profiles/CoNi-Ce₃SmO₇/O-coverage/CO-O-O-coverage CO-O-CoNi-Ce₃SmO₇-4O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Oct-2024 | /Adsorptions/Coverage Ni-CoNi(001)-2CO | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 20-May-2025 | TStm_wb97xd_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -1579.7071812; Eh | |||
 | 3-Nov-2024 | /Supports_and_Catalysts pristine_ECN | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1900.32459816; eV | |||
 | 17-Jul-2025 | int4_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | GENECP | -4286.044234; Eh | |||
| 3-Nov-2024 | /References NH3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -19.52900055; eV | |||
| 3-Nov-2024 | /References Cl2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.57494390; eV | |||
| 3-Nov-2024 | /References HCl | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -6.09773384; eV | |||
 | 2-Oct-2024 | /metal-SDC-interface/Ni-Ce₃SmO₇ Ni-Ce₃SmO₇-conf2b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Oct-2024 | /metal-SDC-interface/Ni-Ce₃SmO₇ Ni-Ce₃SmO₇-conf2c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - |
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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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