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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO-Cu₂-Zn₅ZrOx-configurations CO-Cu₂-Zn₅ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1735.98332329; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO-Cu₂-Zn₅ZrOx-configurations CO-Cu₂-Zn₅ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1736.34183663; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO-Cu₂-Zn₅ZrOx-configurations CO-Cu₂-Zn₅ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1736.33712967; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ag/111 ag-26Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -183.03287796; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/ir/111 ir-25X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -460.36909794; eV | |||
 | 16-Jan-2026 | /BM_dataset/polyurethanes/metal_surfaces ag-sur | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Rh_Fe_N_din6_s_c3_012 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | - | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_B-CO_B-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 4-Jul-2024 | SP_B1Tiso | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) LANL2DZ GENECP | -3372.8218609; Eh | |||
 | 4-Jul-2024 | SP_B1T | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) LANL2DZ GENECP | -3372.8102045; Eh |
Results 54941-54950 of 104126 (Search time: 0.033 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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