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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Rh/111 1101-1001 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Li/4_H2O 4_2400 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -59.85050928; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Li/4_H2O 4_2600 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -59.82459490; eV | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2401-2301 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Li/3_H2O 3_3000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.86265068; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ir_Fe_N_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.70781561; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ni_Fe_N_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.56613766; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ir_Fe_N_din6_s_c5 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.71129061; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ir_Fe_N_din6_s_c5 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.70930486; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ni_Fe_N_din6_s_c5 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -612.56613967; 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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