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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/Ru/10m11 C_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 6-Nov-2023 | /atop_CO/interface top | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -508.22765184; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C3H7NO_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -559.62655408; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2compldissoc_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -666.43695809; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -664.66441876; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O clean_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -690.22840519; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O CO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -704.98001853; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/0H2O CO | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -675.61753817; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_25/Os_S_din6_as_c2_25 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.22475912; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_25/Rh_S_din6_as_c2_25 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.08644963; 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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