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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /TiO2(110)/Carbamate_esters/Carbamic-acid/hollow_M5c-Oip config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1125.77356565; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ir_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.66066816; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C4H9NO_11 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -206.30331217; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C9H7N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -283.89811475; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C8H7N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -274.86638348; eV | |||
 | 25-Jun-2024 | /Intermediates/Os/0001 HO_4 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 5-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx CH₃O-Cu-Zn₄ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1768.73232535; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx H₂-Cu-Zn₄ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.57234510; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx HCOO-Cu-Zn₄ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1768.86429354; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx CO₂-Cu-Zn₄ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.85841959; eV |
Results 55291-55300 of 104126 (Search time: 0.035 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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