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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | TSA7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -925.280004621; Eh | |||
 | 1-Mar-2023 | /TransitionState_Calculations/h3w5o17_ts2 h3w5o17_ts2 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | |||
 | 1-Mar-2023 | /TransitionState_Calculations/h3w6o21_ts1 h3w6o21_ts1 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N2/Os_tr_C4N1_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.83078889; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Os_tr_C4N1_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.28342757; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Au_tr_C4N1_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.91058633; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-HCO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -372.93786103; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-OCHO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -365.81124962; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Pt_Fe_N_din6_s_c2_01 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.82192148; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged Au23Ag2s_00-tc_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - |
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Subject
- 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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