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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | Ti_Int0_LB | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Zr_Int0_LB | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Zr_Int3_LB | Garay Ruiz, Diego | ADF; | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int3_LB | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 18-Jun-2024 | /Transition_states/Os/0001 2311-2301+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 6-Nov-2023 | /interface/NEB CHO_CO+H | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -778.98277271; eV | |||
 | 14-Jun-2024 | /Au144_clusters/Au144 Au143Cus_00-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C4H10N2_17 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -505.12279048; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C2H4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -284.06685668; eV | |||
 | 25-Jun-2024 | /Intermediates/Ru/10m11 HS_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
Results 42881-42890 of 103542 (Search time: 0.026 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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