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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/100 C5H5N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -218.76170075; eV | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2414-2315 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 6-Sep-2024 | /PBE/Ta H4O2 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 25-Apr-2024 | /Ag/110/K_3_H2O/NEB/COOH+H2O_e_CO sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -257.15113023; eV | |||
 | 25-Apr-2024 | /Ag/110/K_3_H2O/NEB/COOH+H2O_e_CO sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -256.44434429; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/Li/3_H2O 3_3200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.92853605; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Imines/Methanimine/top_M5c config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1110.33881878; eV | |||
 | 25-Apr-2024 | /Ag/110/K_3_H2O/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.12297753; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c5/Cu_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 | - | -610.57524154; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Fe_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 | - | -615.37650258; eV |
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- 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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