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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Reaction_Pathway_on_Pdcav_Pd-pyPPC Ph_PhBOH3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1177.06359483; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/1Pd_pore InterCl2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -723.85839520; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing 3Pdcav_1inter | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -749.44759582; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing 3Pdcav_L3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -749.01971783; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/2Pd_cav L1_L3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -734.73898649; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/1Pd_pore Inter | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -718.57624310; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/1Pd_pore L1 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -718.11974270; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/1Pd_cav L3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -723.82407090; eV | |||
| 2-Dec-2025 | /Zn-substitution Zn_pore | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -239.08206382; eV | |||
| 2-Dec-2025 | /Reaction_Pathway_on_Pdcav_Pd-pyPPC Ph_Br | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1056.74329239; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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