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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H9NO2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.96224151; eV | |||
 | 6-Sep-2024 | /BP86/Mo Mo02O07-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 25-Jun-2024 | /Intermediates/Co/0001 CH3_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Co/0001 CH3_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 CH2_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 5-Sep-2023 | /Cu-ZnZrOx/Cu-Zn5ZrOx-configurations Cu-Zn₅ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1715.93835914; eV | |||
 | 5-Sep-2023 | /Cu-ZnZrOx/Cu-Zn5ZrOx-configurations Cu-Zn₅ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1716.18905451; eV | |||
 | 5-Sep-2023 | /Cu-ZnZrOx/Cu-Zn5ZrOx-configurations Cu-Zn₅ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1716.48105618; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Carbamate_esters/Carbamic-acid/hollow_M5c-Oip config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1125.64590609; eV | |||
 | 4-Jul-2024 | A2S-iso-freq | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.78450927; Eh |
Results 55221-55230 of 104126 (Search time: 0.034 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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