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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-b/CH₃O-Cu₂-Zn₅ZrOx-b-configurations CH₃O-Cu₂-Zn₅ZrOx-b-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.44601514; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/CH₃O-Cu₂-Zn₅ZrOx-b-configurations CH₃O-Cu₂-Zn₅ZrOx-b-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1750.61687042; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/CH₃O-Cu₂-Zn₅ZrOx-b-configurations CH₃O-Cu₂-Zn₅ZrOx-b-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1750.94921244; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/HCOO-Cu₂-Zn₅ZrOx-b-configurations HCOO-Cu₂-Zn₅ZrOx-b-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.44180931; eV | |||
 | 17-Jun-2024 | /VP-adsorption CC-VP-PdNP-mpg-C₃N₄ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -866.66498407; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Pt_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 | - | -613.21537843; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Pd_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 | - | -612.62353750; eV | |||
 | 4-Jul-2024 | h2o | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -76.4070318956; Eh | |||
 | 4-Jul-2024 | co | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -113.306914533; Eh | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C3H7NO2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -313.19546829; eV |
Results 55771-55780 of 104126 (Search time: 0.036 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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