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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_mn-o2-rotated | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -595.50796477; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos3 adsorbates-on_ce-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -601.64658056; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos3 adsorbates-on_mn-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -591.70348423; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos3 adsorbates-on_ce-o2-hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -701.26658231; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 only_sac-hse_sp-default | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -687.61164424; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_ce-n2o-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -604.89542860; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_ce-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -603.53037361; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_mn-nh2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -600.06337631; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_mn-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -601.14604148; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_ce-no-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -596.04379343; eV |
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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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