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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | V_Int3_OH | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 25-Jun-2024 | /Intermediates/Rh/111 C2H3O | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Ru/0001 O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Ir/111 CH2O2 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Ir/111 2401-2301 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 1-May-2023 | /Energy-profiles/r-TiO₂-1vac r-HMF_2OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2037.67645102; eV | |||
 | 29-Jan-2024 | V_Int5_Lig | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int4_Lig | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS3_Lig | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS1_Lig | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - |
Results 47951-47960 of 104079 (Search time: 0.028 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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