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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Cu/111 2223-2122 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₄ZrOx-configurations Cu-Zn₄ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1736.96562592; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₆ZrOx-configurations Cu-Zn₆ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1696.07065960; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₄ZrOx-configurations Cu-Zn₄ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1737.32252608; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₆ZrOx-configurations Cu-Zn₆ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1696.57277405; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₆ZrOx-configurations Cu-Zn₆ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1696.34889117; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₆ZrOx-configurations Cu-Zn₆ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1696.39044321; eV | |||
 | 26-Aug-2024 | geom34_partial_diimine_w4_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -2646.1725606; Eh | |||
| 26-Aug-2024 | geom6_nox_w11_nodisp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1164.7233804; Eh | |||
| 26-Aug-2024 | geom34_partialdiimine_w3_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -2569.730011; Eh |
Results 53071-53080 of 104124 (Search time: 0.036 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 >