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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Ab-inito-molecular-dynamics/In(OH)3-t-ZrO2/In(OH)3-t-ZrO2-vac In(OH)₃-t-ZrO₂-vac-part4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Ab-Initio Molecular Dynamics | DFT | - | -1832.03084741; eV | |||
| 2-Dec-2025 | /Ab-inito-molecular-dynamics/In(OH)3-m-HfO2/In(OH)3-m-HfO2-vac In(OH)₃-m-HfO₂-vac-part3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Ab-Initio Molecular Dynamics | DFT | - | -1948.18038746; eV | |||
| 2-Dec-2025 | /Reaction_Pathway_on_Pdcav_Pd-pyPPC Ph2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1140.60529094; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/1Pd_cav_1Pd_pore L2_L2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -728.54870537; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/2Pd_cav L1_Inter | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -731.93541299; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing/2Pd_pore L1_L2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -723.21095658; eV | |||
| 2-Dec-2025 | /Interlayer_Spacing L1_L2_L3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -745.13286778; eV | |||
| 2-Dec-2025 | /Zn-substitution ZnCl_pore | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -249.33521748; eV | |||
| 2-Dec-2025 | /Zn-substitution Zn_cav | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.61181721; eV | |||
| 2-Dec-2025 | /Zn-substitution Zn_Cl2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -7.28447799; 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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