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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Feb-2019 | sa-NiAu-2215 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -281.40102695; eV | |||
 | 12-Feb-2019 | ol-PtRu-2312 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -348.87704622; eV | |||
 | 12-Feb-2019 | ol-PdFe-1011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -290.42399295; eV | |||
 | 12-Feb-2019 | sa-IrAu-2215 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -434.45680309; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 MC2_ads_Ag111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1579.60075737; eV | |||
 | 12-Feb-2019 | sa-IrNi-2215 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -437.28834635; eV | |||
 | 12-Feb-2019 | sa-PdRh-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -242.74538316; eV | |||
 | 4-Apr-2023 | /CoFeII LS_Co(II)-OOH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.95287384; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes omemno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -445.092003025; Eh | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni FM-HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -13.25486336; eV |
Results 20941-20950 of 104510 (Search time: 0.013 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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