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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/Au/110 C3H7N_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf13 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.78232561; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations H₂-Zn₅Cu₈-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.96681698; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ru/0001 ru-38Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -498.10334213; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ru/0001 ru-26Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -480.80566153; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/cu/111 cu-4a12-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -252.15481607; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/cu/111 cu-4a11-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -252.09956738; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C4H10N2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -504.87608048; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations H₂-Zn₅Cu₈-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.94829871; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_36/Os_S_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.35195858; eV |
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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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