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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | /MainMechanism/Hf Int0-MeOH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Common Ti-OH | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 16-Jan-2026 | /FG_dataset/group2/os/0001 os-4811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -591.60499986; eV | |||
 | 1-Mar-2022 | Ru-4O-2Ce3-34_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.61589058; eV | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-32_33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.48415694; eV | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-31_33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.73044593; eV | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS1 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -24.29553950; Eh | |||
 | 22-Dec-2021 | /BindingMode/Common Hf-OR-tBu | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti out_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti in_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - |
Results 60811-60820 of 104157 (Search time: 0.039 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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