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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Pd/111 C2H4O2_3 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Ru/0001 H2O_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/Ni/111 H2N_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/Cu/111 CH_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 29-Jan-2024 | V_Int5_LB_N | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int4_LB_N | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS3_LB_N | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Nb_Int2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Nb_Int3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int0_LB | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - |
Results 49791-49800 of 104124 (Search time: 0.035 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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