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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Feb-2020 | /Multi_Br/Pt/bulk/Br_02 Br_02 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -217.77629236; eV | |||
 | 7-Feb-2020 | /Multi_Br/Rh/bulk/Br_02 Br_02 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.43779607; eV | |||
 | 7-Feb-2020 | /Multi_Br/Ru/Add_CH/Br_1 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -311.63967204; eV | |||
 | 7-Feb-2020 | /Multi_Br/Pt/Add_Br/Br_2 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -208.60327232; eV | |||
 | 5-May-2020 | pourbaix-4T-ox | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1918.68143901; eV | |||
 | 10-Feb-2020 | COOH_on_PbOAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -164.22686315; eV | |||
 | 10-Feb-2020 | CH4_on_Pb_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -156.97711009; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-fcc | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.66163537; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-3-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.78005837; eV | |||
 | 7-Feb-2020 | /Multi_Br/Ru/Add_CH/Br_2 Br_2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -337.92605694; eV |
Results 17511-17520 of 103529 (Search time: 0.01 seconds).
Discover
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
- next >