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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | 700-fcc-8layers | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -229.52654052; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.89508433; eV | |||
 | 7-Mar-2023 | Int-VIi_Me | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1978.70513230; Eh | |||
 | 7-Mar-2023 | MECPi_S=3_2_Ph | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -2170.44131692; Eh | |||
 | 7-Mar-2023 | MECPi_S=1_2_Ph | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -2170.44132449; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_d/Rh_sq_C4N1_C5N1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.26815219; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_d/Rh_sq_C4N1_C5N1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.85276373; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_d/Pt_sq_C4N1_C5N1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.20953935; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Os_Fe_N_din6_s_c2_01 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.71177288; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au25_SH-SH_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -508.19209124; eV |
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- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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