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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jul-2024 | A4 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | LANL2DZ DUMMY MIXED | 0.0128952; Eh | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 CH3N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.35166398; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m2-conf8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -433.60829427; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m2-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -433.23907511; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m3-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -432.55386510; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Carbamate_esters/Carbamic-acid/hollow_M5c-Oip config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1125.75107990; eV | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_066 disp_066 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61673230; eV | |||
 | 4-Jul-2024 | B1S | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -3372.08548940; Eh | |||
 | 4-Jul-2024 | A5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; UFF | DUMMY MIXED | -4821.96865500; Eh | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C2H7N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.84460722; eV |
Results 55161-55170 of 104126 (Search time: 0.037 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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