Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_29_30_31_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.80317942; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_29_30_31_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.38774083; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_29_31_33_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.47139003; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_29_30_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.23732628; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_29_30_32_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.41237214; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_29_30_31_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.48523590; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_29_30_31_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.45173393; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_34_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.47422921; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-4xN6-7.81_16 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.16211936; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-4xN6-8.00_17 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.21226569; eV |
Results 22931-22940 of 101944 (Search time: 0.014 seconds).
Discover
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
- next >