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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N2/Cd_sq_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.80708812; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 adsorbates-on_ce-nh3-nh3_next-nh3_closer_to_ce | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -605.64722604; eV | |||
 | 7-Mar-2023 | /110/nd/substitutional/vacancy adsorbates-on_mn-no-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -580.19721204; eV | |||
 | 7-Mar-2023 | /110/nd/substitutional/adsorbates on_mn-o2-o2_ontop | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -582.38283152; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 adsorbates-on_ce-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -601.23305694; eV | |||
 | 7-Mar-2023 | /110/nd/substitutional/adsorbates on_ce-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -588.80043208; eV | |||
 | 7-Mar-2023 | /110/nd/substitutional/adsorbates on_ce-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -582.79937743; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 only_sac-bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -585.10623116; eV | |||
 | 7-Mar-2023 | /110/nd/substitutional/sub bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -570.70779338; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 adsorbates-on_ce-nh3-missing_ligand | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -605.35334912; 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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